<?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">2021-12-10T21:24:29.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi: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="1.47320558"
                        xFract="0.2500"
                        y3="1.47320558"
                        yFract="0.2500"
                        z3="1.37908778"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.75817556"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.47320558"
                        xFract="0.2500"
                        y3="1.47320558"
                        yFract="0.2500"
                        z3="4.13726334"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.94641117"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.47320558"
                        xFract="0.2500"
                        y3="4.41961675"
                        yFract="0.7500"
                        z3="1.37908778"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.94641117"
                        yFract="0.5000"
                        z3="2.75817556"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.47320558"
                        xFract="0.2500"
                        y3="4.41961675"
                        yFract="0.7500"
                        z3="4.13726334"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="2.94641117"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="4.41961675"
                        xFract="0.7500"
                        y3="1.47320558"
                        yFract="0.2500"
                        z3="1.37908778"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.94641117"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.75817556"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.41961675"
                        xFract="0.7500"
                        y3="1.47320558"
                        yFract="0.2500"
                        z3="4.13726334"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.94641117"
                        xFract="0.5000"
                        y3="2.94641117"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="4.41961675"
                        xFract="0.7500"
                        y3="4.41961675"
                        yFract="0.7500"
                        z3="1.37908778"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.94641117"
                        xFract="0.5000"
                        y3="2.94641117"
                        yFract="0.5000"
                        z3="2.75817556"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="4.41961675"
                        xFract="0.7500"
                        y3="4.41961675"
                        yFract="0.7500"
                        z3="4.13726334"
                        zFract="0.7500"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" 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="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Cu16">
                  <atomArray count="16" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s2;s3;s2;s5;s2s4s6;s7;s2;s9;s2s4s10;s11;s2s6s10;s13;s2s4s6s8s10s12s14;s15;/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">176.0000</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">16</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</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">6 6 6</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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="112">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="11760">-5.5755 -1.8940 -1.8530 -1.7565 -1.6079 -1.3740 -1.3552 -1.3075 -1.2830 -1.2656 -1.2564 -1.1964 -1.1747 -0.8693 -0.8567 -0.3331 -0.2909 -0.2064 -0.2003 -0.1872 -0.1688 -0.1448 -0.1380 -0.1042 -0.0790 0.0944 0.1499 0.1906 0.2392 0.3338 0.3710 0.4255 0.4436 0.4833 0.5507 0.6336 0.7073 0.7439 0.7543 0.8199 0.8629 0.8762 0.8981 0.9345 0.9607 0.9742 1.0090 1.0946 1.2237 1.2645 1.3313 1.3508 1.3565 1.4037 1.4246 1.4476 1.4911 1.5008 1.5235 1.5473 1.5779 1.5952 1.6000 1.6293 1.6675 1.7015 1.7532 1.7752 1.8011 1.8094 1.8485 1.8668 1.8885 1.9503 1.9755 2.0527 2.1168 2.1429 2.1506 2.1833 2.2082 2.2221 2.2544 2.3114 2.3707 2.6867 2.6963 2.9921 3.4259 3.4672 3.5472 3.7233 3.7305 7.2020 7.2544 7.8685 7.9615 8.0973 8.1294 9.7592 9.7814 10.1462 10.2508 10.3400 10.3675 -5.4489 -2.7097 -1.7940 -1.6484 -1.3621 -1.3417 -1.3216 -1.2832 -1.2660 -1.2577 -1.1486 -1.1150 -0.9985 -0.8214 -0.8136 -0.3854 -0.3285 -0.2637 -0.2514 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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           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="1.47321"
                           xFract="0.25000075"
                           y3="1.47321"
                           yFract="0.25000075"
                           z3="1.37909"
                           zFract="0.2500004"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.75818"
                           zFract="0.5000008"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47321"
                           xFract="0.25000075"
                           y3="1.47321"
                           yFract="0.25000075"
                           z3="4.13726"
                           zFract="0.74999939"/>
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                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.94641"
                           yFract="0.4999998"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a6"
                           x3="1.47321"
                           xFract="0.25000075"
                           y3="4.41962"
                           yFract="0.75000055"
                           z3="1.37909"
                           zFract="0.2500004"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.94641"
                           yFract="0.4999998"
                           z3="2.75818"
                           zFract="0.5000008"/>
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                           id="a8"
                           x3="1.47321"
                           xFract="0.25000075"
                           y3="4.41962"
                           yFract="0.75000055"
                           z3="4.13726"
                           zFract="0.74999939"/>
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                           id="a9"
                           x3="2.94641"
                           xFract="0.4999998"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a10"
                           x3="4.41962"
                           xFract="0.75000055"
                           y3="1.47321"
                           yFract="0.25000075"
                           z3="1.37909"
                           zFract="0.2500004"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94641"
                           xFract="0.4999998"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.75818"
                           zFract="0.5000008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41962"
                           xFract="0.75000055"
                           y3="1.47321"
                           yFract="0.25000075"
                           z3="4.13726"
                           zFract="0.74999939"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94641"
                           xFract="0.4999998"
                           y3="2.94641"
                           yFract="0.4999998"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41962"
                           xFract="0.75000055"
                           y3="4.41962"
                           yFract="0.75000055"
                           z3="1.37909"
                           zFract="0.2500004"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94641"
                           xFract="0.4999998"
                           y3="2.94641"
                           yFract="0.4999998"
                           z3="2.75818"
                           zFract="0.5000008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41962"
                           xFract="0.75000055"
                           y3="4.41962"
                           yFract="0.75000055"
                           z3="4.13726"
                           zFract="0.74999939"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s2;s3;s2;s5;s2s4s6;s7;s2;s9;s2s4s10;s11;s2s6s10;s13;s2s4s6s8s10s12s14;s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.88477"
                           xFract="0.99863354"
                           y3="5.87701"
                           yFract="0.99731668"
                           z3="5.50948"
                           zFract="0.99875441"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4839"
                           xFract="0.25181482"
                           y3="1.47393"
                           yFract="0.25012293"
                           z3="1.38664"
                           zFract="0.25136906"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0113"
                           xFract="0.00191759"
                           y3="0.00002"
                           yFract="0.00000339"
                           z3="2.76342"
                           zFract="0.50095071"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46805"
                           xFract="0.24912511"
                           y3="1.47575"
                           yFract="0.25043178"
                           z3="4.13888"
                           zFract="0.75029307"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00304"
                           xFract="0.00051588"
                           y3="2.95198"
                           yFract="0.50094502"
                           z3="5.51484"
                           zFract="0.99972607"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47272"
                           xFract="0.2499176"
                           y3="4.42419"
                           yFract="0.75077607"
                           z3="1.3793"
                           zFract="0.25003847"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.89104"
                           xFract="0.99969754"
                           y3="2.94844"
                           yFract="0.50034429"
                           z3="2.75514"
                           zFract="0.49944972"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47178"
                           xFract="0.24975808"
                           y3="4.42167"
                           yFract="0.75034843"
                           z3="4.14713"
                           zFract="0.75178862"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94263"
                           xFract="0.49935834"
                           y3="0.00382"
                           yFract="0.00064825"
                           z3="0.00977"
                           zFract="0.0017711"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41966"
                           xFract="0.75000734"
                           y3="1.47683"
                           yFract="0.25061506"
                           z3="1.37688"
                           zFract="0.24959978"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94882"
                           xFract="0.50040877"
                           y3="0.00477"
                           yFract="0.00080946"
                           z3="2.76148"
                           zFract="0.50059903"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41694"
                           xFract="0.74954576"
                           y3="1.47528"
                           yFract="0.25035202"
                           z3="4.13228"
                           zFract="0.74909662"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95222"
                           xFract="0.50098575"
                           y3="2.93877"
                           yFract="0.49870331"
                           z3="0.00416"
                           zFract="0.00075412"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4173"
                           xFract="0.74960685"
                           y3="4.42057"
                           yFract="0.75016176"
                           z3="1.36932"
                           zFract="0.2482293"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93734"
                           xFract="0.49846064"
                           y3="2.94158"
                           yFract="0.49918016"
                           z3="2.74731"
                           zFract="0.4980303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42106"
                           xFract="0.75024492"
                           y3="4.41514"
                           yFract="0.7492403"
                           z3="4.13477"
                           zFract="0.74954801"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87677"
                           xFract="0.99727595"
                           y3="5.86139"
                           yFract="0.994666"
                           z3="5.50267"
                           zFract="0.9975199"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49441"
                           xFract="0.25359835"
                           y3="1.47461"
                           yFract="0.25023833"
                           z3="1.39407"
                           zFract="0.25271597"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02249"
                           xFract="0.00381651"
                           y3="0.00004"
                           yFract="0.00000679"
                           z3="2.7686"
                           zFract="0.50188973"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46293"
                           xFract="0.24825625"
                           y3="1.47829"
                           yFract="0.25086282"
                           z3="4.14054"
                           zFract="0.75059399"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00606"
                           xFract="0.00102837"
                           y3="2.95748"
                           yFract="0.50187836"
                           z3="5.51337"
                           zFract="0.99945958"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47226"
                           xFract="0.24983954"
                           y3="4.42873"
                           yFract="0.7515465"
                           z3="1.37952"
                           zFract="0.25007835"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88929"
                           xFract="0.99940057"
                           y3="2.95048"
                           yFract="0.50069047"
                           z3="2.7521"
                           zFract="0.49889863"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47046"
                           xFract="0.24953408"
                           y3="4.42367"
                           yFract="0.75068783"
                           z3="4.15691"
                           zFract="0.75356153"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93888"
                           xFract="0.49872198"
                           y3="0.00765"
                           yFract="0.00129819"
                           z3="0.01944"
                           zFract="0.00352407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4198"
                           xFract="0.7500311"
                           y3="1.48038"
                           yFract="0.25121748"
                           z3="1.3747"
                           zFract="0.24920459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95123"
                           xFract="0.50081775"
                           y3="0.00947"
                           yFract="0.00160704"
                           z3="2.76481"
                           zFract="0.50120269"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41431"
                           xFract="0.74909946"
                           y3="1.47734"
                           yFract="0.2507016"
                           z3="4.12734"
                           zFract="0.7482011"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95798"
                           xFract="0.50196321"
                           y3="2.93117"
                           yFract="0.4974136"
                           z3="0.00827"
                           zFract="0.00149918"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41497"
                           xFract="0.74921146"
                           y3="4.42153"
                           yFract="0.75032467"
                           z3="1.3597"
                           zFract="0.2464854"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92833"
                           xFract="0.49693166"
                           y3="2.93684"
                           yFract="0.49837579"
                           z3="2.73655"
                           zFract="0.49607973"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4224"
                           xFract="0.75047231"
                           y3="4.41067"
                           yFract="0.74848175"
                           z3="4.13224"
                           zFract="0.74908937"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
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                           x3="5.86887"
                           xFract="0.99593534"
                           y3="5.84614"
                           yFract="0.9920781"
                           z3="5.49599"
                           zFract="0.99630895"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50455"
                           xFract="0.25531908"
                           y3="1.47521"
                           yFract="0.25034015"
                           z3="1.40129"
                           zFract="0.2540248"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03346"
                           xFract="0.00567809"
                           y3="0.00004"
                           yFract="0.00000679"
                           z3="2.77366"
                           zFract="0.50280701"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45786"
                           xFract="0.24739589"
                           y3="1.48081"
                           yFract="0.25129045"
                           z3="4.14227"
                           zFract="0.7509076"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00908"
                           xFract="0.00154086"
                           y3="2.96285"
                           yFract="0.50278964"
                           z3="5.51198"
                           zFract="0.99920761"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47184"
                           xFract="0.24976826"
                           y3="4.43322"
                           yFract="0.75230844"
                           z3="1.37974"
                           zFract="0.25011823"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88759"
                           xFract="0.99911208"
                           y3="2.95255"
                           yFract="0.50104175"
                           z3="2.74904"
                           zFract="0.49834391"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46936"
                           xFract="0.24934741"
                           y3="4.42555"
                           yFract="0.75100686"
                           z3="4.16653"
                           zFract="0.75530544"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93523"
                           xFract="0.49810258"
                           y3="0.01147"
                           yFract="0.00194644"
                           z3="0.0289"
                           zFract="0.00523897"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42011"
                           xFract="0.7500837"
                           y3="1.48379"
                           yFract="0.25179615"
                           z3="1.37257"
                           zFract="0.24881846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95365"
                           xFract="0.50122842"
                           y3="0.01404"
                           yFract="0.00238256"
                           z3="2.76816"
                           zFract="0.50180997"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41176"
                           xFract="0.74866673"
                           y3="1.4794"
                           yFract="0.25105118"
                           z3="4.12247"
                           zFract="0.74731827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9636"
                           xFract="0.50291691"
                           y3="2.9237"
                           yFract="0.49614596"
                           z3="0.01224"
                           zFract="0.00221886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41265"
                           xFract="0.74881776"
                           y3="4.42249"
                           yFract="0.75048758"
                           z3="1.35033"
                           zFract="0.24478681"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91945"
                           xFract="0.49542474"
                           y3="2.9323"
                           yFract="0.49760536"
                           z3="2.72602"
                           zFract="0.49417086"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42352"
                           xFract="0.75066237"
                           y3="4.40619"
                           yFract="0.74772151"
                           z3="4.12963"
                           zFract="0.74861623"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8611"
                           xFract="0.99461678"
                           y3="5.83144"
                           yFract="0.98958354"
                           z3="5.48951"
                           zFract="0.99513426"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51415"
                           xFract="0.25694818"
                           y3="1.47566"
                           yFract="0.25041651"
                           z3="1.40819"
                           zFract="0.25527563"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04411"
                           xFract="0.00748538"
                           y3="0.00003"
                           yFract="0.00000509"
                           z3="2.77853"
                           zFract="0.50368984"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45286"
                           xFract="0.2465474"
                           y3="1.48329"
                           yFract="0.25171131"
                           z3="4.14412"
                           zFract="0.75124297"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01206"
                           xFract="0.00204656"
                           y3="2.96801"
                           yFract="0.50366528"
                           z3="5.51071"
                           zFract="0.99897738"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47148"
                           xFract="0.24970717"
                           y3="4.43763"
                           yFract="0.75305681"
                           z3="1.37997"
                           zFract="0.25015993"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88596"
                           xFract="0.99883548"
                           y3="2.95467"
                           yFract="0.50140151"
                           z3="2.74596"
                           zFract="0.49778557"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46858"
                           xFract="0.24921505"
                           y3="4.42728"
                           yFract="0.75130044"
                           z3="4.1759"
                           zFract="0.75700402"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93171"
                           xFract="0.49750524"
                           y3="0.01531"
                           yFract="0.00259808"
                           z3="0.03803"
                           zFract="0.00689405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4207"
                           xFract="0.75018383"
                           y3="1.48701"
                           yFract="0.25234258"
                           z3="1.37051"
                           zFract="0.24844503"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95606"
                           xFract="0.50163739"
                           y3="0.01841"
                           yFract="0.00312414"
                           z3="2.77157"
                           zFract="0.50242813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40934"
                           xFract="0.74825606"
                           y3="1.48144"
                           yFract="0.25139736"
                           z3="4.1177"
                           zFract="0.74645357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96903"
                           xFract="0.50383837"
                           y3="2.91639"
                           yFract="0.49490547"
                           z3="0.01602"
                           zFract="0.00290409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4103"
                           xFract="0.74841897"
                           y3="4.42344"
                           yFract="0.7506488"
                           z3="1.34133"
                           zFract="0.2431553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91079"
                           xFract="0.49395516"
                           y3="2.92805"
                           yFract="0.49688415"
                           z3="2.71582"
                           zFract="0.49232182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42435"
                           xFract="0.75080322"
                           y3="4.4017"
                           yFract="0.74695956"
                           z3="4.12691"
                           zFract="0.74812315"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85349"
                           xFract="0.99332538"
                           y3="5.81744"
                           yFract="0.98720777"
                           z3="5.48326"
                           zFract="0.99400127"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52304"
                           xFract="0.2584568"
                           y3="1.47595"
                           yFract="0.25046572"
                           z3="1.4147"
                           zFract="0.25645576"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05434"
                           xFract="0.00922139"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.78318"
                           zFract="0.50453279"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44796"
                           xFract="0.24571588"
                           y3="1.48576"
                           yFract="0.25213046"
                           z3="4.14612"
                           zFract="0.75160553"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01501"
                           xFract="0.00254717"
                           y3="2.9729"
                           yFract="0.5044951"
                           z3="5.5096"
                           zFract="0.99877616"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47119"
                           xFract="0.24965796"
                           y3="4.44194"
                           yFract="0.75378821"
                           z3="1.38022"
                           zFract="0.25020525"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88445"
                           xFract="0.99857923"
                           y3="2.95682"
                           yFract="0.50176636"
                           z3="2.74286"
                           zFract="0.49722361"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46823"
                           xFract="0.24915565"
                           y3="4.42879"
                           yFract="0.75155668"
                           z3="4.18498"
                           zFract="0.75865004"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92835"
                           xFract="0.49693506"
                           y3="0.01916"
                           yFract="0.00325141"
                           z3="0.04676"
                           zFract="0.00847662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42164"
                           xFract="0.75034334"
                           y3="1.48996"
                           yFract="0.25284319"
                           z3="1.36855"
                           zFract="0.24808972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95846"
                           xFract="0.50204466"
                           y3="0.02251"
                           yFract="0.0038199"
                           z3="2.77503"
                           zFract="0.50305536"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4071"
                           xFract="0.74787593"
                           y3="1.48347"
                           yFract="0.25174185"
                           z3="4.11306"
                           zFract="0.74561244"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9742"
                           xFract="0.50471571"
                           y3="2.90931"
                           yFract="0.49370401"
                           z3="0.01955"
                           zFract="0.00354401"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40794"
                           xFract="0.74801848"
                           y3="4.42438"
                           yFract="0.75080831"
                           z3="1.33283"
                           zFract="0.24161442"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90241"
                           xFract="0.49253309"
                           y3="2.92418"
                           yFract="0.49622742"
                           z3="2.70608"
                           zFract="0.49055616"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42477"
                           xFract="0.7508745"
                           y3="4.39719"
                           yFract="0.74619423"
                           z3="4.12403"
                           zFract="0.74760107"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84607"
                           xFract="0.99206622"
                           y3="5.80428"
                           yFract="0.98497455"
                           z3="5.47728"
                           zFract="0.99291722"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53108"
                           xFract="0.25982117"
                           y3="1.47602"
                           yFract="0.2504776"
                           z3="1.42073"
                           zFract="0.25754887"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06408"
                           xFract="0.01087425"
                           y3="5.89277"
                           yFract="0.99999112"
                           z3="2.78757"
                           zFract="0.5053286"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44316"
                           xFract="0.24490133"
                           y3="1.4882"
                           yFract="0.25254452"
                           z3="4.1483"
                           zFract="0.75200072"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01789"
                           xFract="0.0030359"
                           y3="2.97746"
                           yFract="0.50526892"
                           z3="5.50868"
                           zFract="0.99860939"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47099"
                           xFract="0.24962402"
                           y3="4.44614"
                           yFract="0.75450094"
                           z3="1.38049"
                           zFract="0.25025419"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88306"
                           xFract="0.99834335"
                           y3="2.95904"
                           yFract="0.50214309"
                           z3="2.73973"
                           zFract="0.4966562"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46841"
                           xFract="0.2491862"
                           y3="4.43005"
                           yFract="0.7517705"
                           z3="4.19368"
                           zFract="0.76022717"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9252"
                           xFract="0.49640051"
                           y3="0.02303"
                           yFract="0.00390814"
                           z3="0.05498"
                           zFract="0.00996673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42301"
                           xFract="0.75057583"
                           y3="1.49259"
                           yFract="0.2532895"
                           z3="1.36671"
                           zFract="0.24775617"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96085"
                           xFract="0.50245024"
                           y3="0.02628"
                           yFract="0.00445966"
                           z3="2.77856"
                           zFract="0.50369528"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40506"
                           xFract="0.74752975"
                           y3="1.4855"
                           yFract="0.25208634"
                           z3="4.10857"
                           zFract="0.74479849"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97907"
                           xFract="0.50554214"
                           y3="2.90249"
                           yFract="0.49254667"
                           z3="0.02279"
                           zFract="0.00413135"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40553"
                           xFract="0.74760951"
                           y3="4.42529"
                           yFract="0.75096274"
                           z3="1.32492"
                           zFract="0.24018051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89438"
                           xFract="0.49117042"
                           y3="2.9208"
                           yFract="0.49565384"
                           z3="2.69688"
                           zFract="0.48888839"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42472"
                           xFract="0.75086601"
                           y3="4.39264"
                           yFract="0.7454221"
                           z3="4.12095"
                           zFract="0.74704273"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83884"
                           xFract="0.99083931"
                           y3="5.79207"
                           yFract="0.98290253"
                           z3="5.4716"
                           zFract="0.99188755"/>
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                           x3="1.53811"
                           xFract="0.26101415"
                           y3="1.47583"
                           yFract="0.25044536"
                           z3="1.42623"
                           zFract="0.25854591"/>
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                           id="a3"
                           x3="0.07328"
                           xFract="0.01243547"
                           y3="5.89268"
                           yFract="0.99997585"
                           z3="2.79167"
                           zFract="0.50607185"/>
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                           id="a4"
                           x3="1.4385"
                           xFract="0.24411053"
                           y3="1.49062"
                           yFract="0.25295519"
                           z3="4.15069"
                           zFract="0.75243398"/>
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                           x3="0.02071"
                           xFract="0.00351445"
                           y3="2.98166"
                           yFract="0.50598166"
                           z3="5.50798"
                           zFract="0.99848249"/>
                     <atom elementType="Cu"
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                           x3="1.47089"
                           xFract="0.24960705"
                           y3="4.45021"
                           yFract="0.75519161"
                           z3="1.38077"
                           zFract="0.25030495"/>
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                           id="a7"
                           x3="5.88184"
                           xFract="0.99813632"
                           y3="2.96133"
                           yFract="0.5025317"
                           z3="2.73656"
                           zFract="0.49608155"/>
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                           id="a8"
                           x3="1.4692"
                           xFract="0.24932026"
                           y3="4.43102"
                           yFract="0.75193511"
                           z3="4.20197"
                           zFract="0.76172998"/>
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                           id="a9"
                           x3="2.92228"
                           xFract="0.49590499"
                           y3="0.02694"
                           yFract="0.00457166"
                           z3="0.06263"
                           zFract="0.01135352"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42489"
                           xFract="0.75089486"
                           y3="1.49486"
                           yFract="0.25367471"
                           z3="1.3650"
                           zFract="0.24744618"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96325"
                           xFract="0.50285752"
                           y3="0.02968"
                           yFract="0.00503664"
                           z3="2.78218"
                           zFract="0.50435151"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40327"
                           xFract="0.74722599"
                           y3="1.48752"
                           yFract="0.25242913"
                           z3="4.10422"
                           zFract="0.74400993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98359"
                           xFract="0.50630917"
                           y3="2.89597"
                           yFract="0.49144024"
                           z3="0.02567"
                           zFract="0.00465344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40307"
                           xFract="0.74719205"
                           y3="4.42617"
                           yFract="0.75111207"
                           z3="1.31767"
                           zFract="0.23886623"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88675"
                           xFract="0.48987562"
                           y3="2.91799"
                           yFract="0.49517699"
                           z3="2.68833"
                           zFract="0.48733845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42411"
                           xFract="0.7507625"
                           y3="4.38803"
                           yFract="0.74463979"
                           z3="4.11763"
                           zFract="0.74644088"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a7 a14" order="S"/>
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                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83182"
                           xFract="0.98964803"
                           y3="5.7809"
                           yFract="0.98100701"
                           z3="5.46623"
                           zFract="0.99091408"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54401"
                           xFract="0.26201537"
                           y3="1.47533"
                           yFract="0.25036051"
                           z3="1.43112"
                           zFract="0.25943236"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08188"
                           xFract="0.01389487"
                           y3="5.89254"
                           yFract="0.99995209"
                           z3="2.79547"
                           zFract="0.50676071"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43397"
                           xFract="0.2433418"
                           y3="1.49302"
                           yFract="0.25336247"
                           z3="4.15334"
                           zFract="0.75291437"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02345"
                           xFract="0.00397942"
                           y3="2.98546"
                           yFract="0.50662651"
                           z3="5.50754"
                           zFract="0.99840273"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4709"
                           xFract="0.24960875"
                           y3="4.45416"
                           yFract="0.75586192"
                           z3="1.38107"
                           zFract="0.25035934"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8808"
                           xFract="0.99795983"
                           y3="2.9637"
                           yFract="0.50293388"
                           z3="2.73335"
                           zFract="0.49549964"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47071"
                           xFract="0.2495765"
                           y3="4.43167"
                           yFract="0.75204541"
                           z3="4.2098"
                           zFract="0.76314939"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91962"
                           xFract="0.49545359"
                           y3="0.0309"
                           yFract="0.00524367"
                           z3="0.06964"
                           zFract="0.01262429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42734"
                           xFract="0.75131062"
                           y3="1.49673"
                           yFract="0.25399205"
                           z3="1.36345"
                           zFract="0.24716519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96563"
                           xFract="0.5032614"
                           y3="0.03267"
                           yFract="0.00554403"
                           z3="2.78591"
                           zFract="0.50502768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40175"
                           xFract="0.74696805"
                           y3="1.48957"
                           yFract="0.25277701"
                           z3="4.10004"
                           zFract="0.74325218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98772"
                           xFract="0.50701003"
                           y3="2.88977"
                           yFract="0.49038811"
                           z3="0.02816"
                           zFract="0.00510482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40052"
                           xFract="0.74675932"
                           y3="4.42701"
                           yFract="0.75125462"
                           z3="1.31118"
                           zFract="0.23768973"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87959"
                           xFract="0.48866058"
                           y3="2.91582"
                           yFract="0.49480874"
                           z3="2.6805"
                           zFract="0.48591903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42286"
                           xFract="0.75055037"
                           y3="4.38332"
                           yFract="0.74384052"
                           z3="4.11401"
                           zFract="0.74578465"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="5.46118"
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                           y3="1.47449"
                           yFract="0.25021796"
                           z3="1.43537"
                           zFract="0.2602028"/>
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                           xFract="0.01524736"
                           y3="5.89235"
                           yFract="0.99991985"
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                           y3="1.49542"
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                           y3="2.98883"
                           yFract="0.50719839"
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                           xFract="0.24963081"
                           y3="4.4580"
                           yFract="0.75651356"
                           z3="1.38139"
                           zFract="0.25041734"/>
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                           y3="2.96617"
                           yFract="0.50335303"
                           z3="2.73007"
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                           xFract="0.2499702"
                           y3="4.43197"
                           yFract="0.75209632"
                           z3="4.21713"
                           zFract="0.76447817"/>
                     <atom elementType="Cu"
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                           x3="2.91724"
                           xFract="0.49504971"
                           y3="0.03494"
                           yFract="0.00592925"
                           z3="0.07597"
                           zFract="0.01377178"/>
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                           x3="4.43044"
                           xFract="0.75183668"
                           y3="1.49814"
                           yFract="0.25423132"
                           z3="1.36208"
                           zFract="0.24691684"/>
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                           x3="2.96801"
                           xFract="0.50366528"
                           y3="0.03522"
                           yFract="0.00597676"
                           z3="2.78975"
                           zFract="0.50572379"/>
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                           xFract="0.74676271"
                           y3="1.49164"
                           yFract="0.25312828"
                           z3="4.09603"
                           zFract="0.74252525"/>
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                           xFract="0.5076396"
                           y3="2.8839"
                           yFract="0.48939198"
                           z3="0.03023"
                           zFract="0.00548007"/>
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                           id="a14"
                           x3="4.39785"
                           xFract="0.74630623"
                           y3="4.42779"
                           yFract="0.75138698"
                           z3="1.30549"
                           zFract="0.23665825"/>
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                           id="a15"
                           x3="2.87295"
                           xFract="0.48753379"
                           y3="2.91437"
                           yFract="0.49456268"
                           z3="2.67346"
                           zFract="0.48464283"/>
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                           x3="4.42092"
                           xFract="0.75022116"
                           y3="4.3785"
                           yFract="0.74302257"
                           z3="4.11007"
                           zFract="0.74507041"/>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81833"
                           xFract="0.9873588"
                           y3="5.76195"
                           yFract="0.97779123"
                           z3="5.45643"
                           zFract="0.98913754"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55195"
                           xFract="0.26336277"
                           y3="1.47325"
                           yFract="0.25000754"
                           z3="1.43893"
                           zFract="0.26084815"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09715"
                           xFract="0.01648616"
                           y3="5.89208"
                           yFract="0.99987403"
                           z3="2.80214"
                           zFract="0.50796984"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42534"
                           xFract="0.24187731"
                           y3="1.49783"
                           yFract="0.25417871"
                           z3="4.15948"
                           zFract="0.75402742"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02863"
                           xFract="0.00485845"
                           y3="2.99177"
                           yFract="0.5076973"
                           z3="5.5075"
                           zFract="0.99839548"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47129"
                           xFract="0.24967493"
                           y3="4.46173"
                           yFract="0.75714653"
                           z3="1.38172"
                           zFract="0.25047717"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.87936"
                           xFract="0.99771547"
                           y3="2.96877"
                           yFract="0.50379425"
                           z3="2.72673"
                           zFract="0.49429957"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47624"
                           xFract="0.25051493"
                           y3="4.4319"
                           yFract="0.75208444"
                           z3="4.22395"
                           zFract="0.76571449"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91518"
                           xFract="0.49470013"
                           y3="0.03907"
                           yFract="0.0066301"
                           z3="0.08155"
                           zFract="0.01478332"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43424"
                           xFract="0.75248154"
                           y3="1.49908"
                           yFract="0.25439084"
                           z3="1.36091"
                           zFract="0.24670475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97039"
                           xFract="0.50406916"
                           y3="0.0373"
                           yFract="0.00632973"
                           z3="2.79373"
                           zFract="0.50644528"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.39968"
                           xFract="0.74661677"
                           y3="1.49376"
                           yFract="0.25348804"
                           z3="4.09218"
                           zFract="0.74182733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99469"
                           xFract="0.50819282"
                           y3="2.87838"
                           yFract="0.48845525"
                           z3="0.03185"
                           zFract="0.00577374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39503"
                           xFract="0.74582768"
                           y3="4.4285"
                           yFract="0.75150747"
                           z3="1.30067"
                           zFract="0.23578448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86686"
                           xFract="0.48650033"
                           y3="2.91369"
                           yFract="0.49444728"
                           z3="2.66727"
                           zFract="0.48352071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41822"
                           xFract="0.74976297"
                           y3="4.37353"
                           yFract="0.74217917"
                           z3="4.10576"
                           zFract="0.7442891"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81185"
                           xFract="0.98625916"
                           y3="5.75429"
                           yFract="0.97649134"
                           z3="5.45197"
                           zFract="0.98832904"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55377"
                           xFract="0.26367162"
                           y3="1.47157"
                           yFract="0.24972244"
                           z3="1.44177"
                           zFract="0.26136299"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10378"
                           xFract="0.01761126"
                           y3="5.89172"
                           yFract="0.99981294"
                           z3="2.80502"
                           zFract="0.50849193"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42123"
                           xFract="0.24117985"
                           y3="1.50025"
                           yFract="0.25458938"
                           z3="4.16303"
                           zFract="0.75467096"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03105"
                           xFract="0.00526912"
                           y3="2.99426"
                           yFract="0.50811985"
                           z3="5.50797"
                           zFract="0.99848068"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4717"
                           xFract="0.24974451"
                           y3="4.46535"
                           yFract="0.75776084"
                           z3="1.38206"
                           zFract="0.2505388"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.87901"
                           xFract="0.99765607"
                           y3="2.97151"
                           yFract="0.50425922"
                           z3="2.7233"
                           zFract="0.49367778"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48043"
                           xFract="0.25122597"
                           y3="4.43145"
                           yFract="0.75200808"
                           z3="4.23024"
                           zFract="0.76685474"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91347"
                           xFract="0.49440995"
                           y3="0.04331"
                           yFract="0.00734962"
                           z3="0.08635"
                           zFract="0.01565346"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43882"
                           xFract="0.75325875"
                           y3="1.49949"
                           yFract="0.25446041"
                           z3="1.35996"
                           zFract="0.24653253"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97276"
                           xFract="0.50447134"
                           y3="0.0389"
                           yFract="0.00660125"
                           z3="2.79785"
                           zFract="0.50719215"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.39919"
                           xFract="0.74653362"
                           y3="1.49596"
                           yFract="0.25386138"
                           z3="4.08848"
                           zFract="0.74115659"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99748"
                           xFract="0.50866628"
                           y3="2.87321"
                           yFract="0.48757791"
                           z3="0.0330"
                           zFract="0.00598222"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39202"
                           xFract="0.74531689"
                           y3="4.42912"
                           yFract="0.75161268"
                           z3="1.29678"
                           zFract="0.23507931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86134"
                           xFract="0.4855636"
                           y3="2.91383"
                           yFract="0.49447104"
                           z3="2.66197"
                           zFract="0.48255993"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41468"
                           xFract="0.74916224"
                           y3="4.36837"
                           yFract="0.74130353"
                           z3="4.10104"
                           zFract="0.74343346"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80551"
                           xFract="0.98518327"
                           y3="5.74789"
                           yFract="0.97540528"
                           z3="5.44777"
                           zFract="0.98756767"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55403"
                           xFract="0.26371574"
                           y3="1.46941"
                           yFract="0.2493559"
                           z3="1.44386"
                           zFract="0.26174186"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1097"
                           xFract="0.01861587"
                           y3="5.89124"
                           yFract="0.99973148"
                           z3="2.80759"
                           zFract="0.50895781"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41726"
                           xFract="0.24050615"
                           y3="1.50271"
                           yFract="0.25500684"
                           z3="4.16693"
                           zFract="0.75537795"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03334"
                           xFract="0.00565773"
                           y3="2.9963"
                           yFract="0.50846603"
                           z3="5.5088"
                           zFract="0.99863114"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47226"
                           xFract="0.24983954"
                           y3="4.4689"
                           yFract="0.75836327"
                           z3="1.38239"
                           zFract="0.25059862"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.87895"
                           xFract="0.99764589"
                           y3="2.97442"
                           yFract="0.50475304"
                           z3="2.71978"
                           zFract="0.49303968"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48568"
                           xFract="0.25211688"
                           y3="4.43058"
                           yFract="0.75186044"
                           z3="4.23599"
                           zFract="0.7678971"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91213"
                           xFract="0.49418256"
                           y3="0.0477"
                           yFract="0.00809459"
                           z3="0.09033"
                           zFract="0.01637495"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44424"
                           xFract="0.75417852"
                           y3="1.49936"
                           yFract="0.25443835"
                           z3="1.35926"
                           zFract="0.24640563"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97511"
                           xFract="0.50487013"
                           y3="0.03999"
                           yFract="0.00678622"
                           z3="2.80215"
                           zFract="0.50797165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.39911"
                           xFract="0.74652005"
                           y3="1.49826"
                           yFract="0.25425168"
                           z3="4.08494"
                           zFract="0.74051486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99977"
                           xFract="0.50905489"
                           y3="2.86837"
                           yFract="0.48675657"
                           z3="0.03366"
                           zFract="0.00610186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38879"
                           xFract="0.74476876"
                           y3="4.42965"
                           yFract="0.75170262"
                           z3="1.29387"
                           zFract="0.23455178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85643"
                           xFract="0.48473038"
                           y3="2.91484"
                           yFract="0.49464244"
                           z3="2.6576"
                           zFract="0.48176774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41026"
                           xFract="0.74841218"
                           y3="4.36297"
                           yFract="0.74038716"
                           z3="4.09589"
                           zFract="0.74249987"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
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                           x3="5.7993"
                           xFract="0.98412945"
                           y3="5.74279"
                           yFract="0.97453982"
                           z3="5.4438"
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                     <atom elementType="Cu"
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                           x3="1.55261"
                           xFract="0.26347477"
                           y3="1.46672"
                           yFract="0.24889941"
                           z3="1.44518"
                           zFract="0.26198115"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11489"
                           xFract="0.0194966"
                           y3="5.8906"
                           yFract="0.99962287"
                           z3="2.80989"
                           zFract="0.50937476"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41342"
                           xFract="0.23985451"
                           y3="1.5052"
                           yFract="0.25542939"
                           z3="4.1712"
                           zFract="0.75615201"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03548"
                           xFract="0.00602088"
                           y3="2.9979"
                           yFract="0.50873755"
                           z3="5.51001"
                           zFract="0.99885049"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47298"
                           xFract="0.24996172"
                           y3="4.47238"
                           yFract="0.75895382"
                           z3="1.38269"
                           zFract="0.25065301"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8792"
                           xFract="0.99768832"
                           y3="2.97753"
                           yFract="0.5052808"
                           z3="2.71614"
                           zFract="0.49237983"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4921"
                           xFract="0.25320634"
                           y3="4.42928"
                           yFract="0.75163983"
                           z3="4.24121"
                           zFract="0.76884337"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91121"
                           xFract="0.49402643"
                           y3="0.05229"
                           yFract="0.00887351"
                           z3="0.09342"
                           zFract="0.01693511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45057"
                           xFract="0.7552527"
                           y3="1.49863"
                           yFract="0.25431447"
                           z3="1.35883"
                           zFract="0.24632768"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97745"
                           xFract="0.50526723"
                           y3="0.04058"
                           yFract="0.00688634"
                           z3="2.80664"
                           zFract="0.5087856"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.3995"
                           xFract="0.74658623"
                           y3="1.50069"
                           yFract="0.25466405"
                           z3="4.08153"
                           zFract="0.7398967"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00154"
                           xFract="0.50935525"
                           y3="2.86385"
                           yFract="0.48598954"
                           z3="0.03384"
                           zFract="0.00613449"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3853"
                           xFract="0.74417652"
                           y3="4.43008"
                           yFract="0.75177559"
                           z3="1.29197"
                           zFract="0.23420735"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85214"
                           xFract="0.48400237"
                           y3="2.91675"
                           yFract="0.49496656"
                           z3="2.6542"
                           zFract="0.48115139"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40487"
                           xFract="0.74749751"
                           y3="4.3573"
                           yFract="0.73942497"
                           z3="4.09025"
                           zFract="0.74147746"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79318"
                           xFract="0.9830909"
                           y3="5.73903"
                           yFract="0.97390175"
                           z3="5.44002"
                           zFract="0.98616275"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54942"
                           xFract="0.26293343"
                           y3="1.46347"
                           yFract="0.24834789"
                           z3="1.44569"
                           zFract="0.2620736"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11933"
                           xFract="0.02025006"
                           y3="5.88978"
                           yFract="0.99948372"
                           z3="2.81193"
                           zFract="0.50974456"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40971"
                           xFract="0.23922493"
                           y3="1.50776"
                           yFract="0.25586381"
                           z3="4.17586"
                           zFract="0.75699677"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03746"
                           xFract="0.00635689"
                           y3="2.99907"
                           yFract="0.5089361"
                           z3="5.51165"
                           zFract="0.99914778"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4739"
                           xFract="0.25011784"
                           y3="4.47584"
                           yFract="0.75954097"
                           z3="1.38296"
                           zFract="0.25070195"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.87982"
                           xFract="0.99779353"
                           y3="2.98089"
                           yFract="0.50585099"
                           z3="2.71238"
                           zFract="0.49169822"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49976"
                           xFract="0.25450623"
                           y3="4.42752"
                           yFract="0.75134117"
                           z3="4.24588"
                           zFract="0.76968995"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91074"
                           xFract="0.49394668"
                           y3="0.0571"
                           yFract="0.00968975"
                           z3="0.0956"
                           zFract="0.0173303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45787"
                           xFract="0.7564915"
                           y3="1.49726"
                           yFract="0.25408199"
                           z3="1.35868"
                           zFract="0.24630049"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97975"
                           xFract="0.50565753"
                           y3="0.04067"
                           yFract="0.00690162"
                           z3="2.81133"
                           zFract="0.5096358"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40039"
                           xFract="0.74673726"
                           y3="1.50328"
                           yFract="0.25510357"
                           z3="4.07826"
                           zFract="0.73930392"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00278"
                           xFract="0.50956568"
                           y3="2.85963"
                           yFract="0.48527341"
                           z3="0.03352"
                           zFract="0.00607648"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3815"
                           xFract="0.74353166"
                           y3="4.43038"
                           yFract="0.7518265"
                           z3="1.29116"
                           zFract="0.23406052"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84849"
                           xFract="0.48338298"
                           y3="2.91959"
                           yFract="0.4954485"
                           z3="2.6518"
                           zFract="0.48071632"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39847"
                           xFract="0.74641144"
                           y3="4.35131"
                           yFract="0.73840848"
                           z3="4.08411"
                           zFract="0.7403644"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78714"
                           xFract="0.98206592"
                           y3="5.73661"
                           yFract="0.97349108"
                           z3="5.43639"
                           zFract="0.98550471"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54434"
                           xFract="0.26207137"
                           y3="1.45962"
                           yFract="0.24769455"
                           z3="1.44537"
                           zFract="0.26201559"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12297"
                           xFract="0.02086776"
                           y3="5.88873"
                           yFract="0.99930554"
                           z3="2.81374"
                           zFract="0.51007268"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40612"
                           xFract="0.23861571"
                           y3="1.51038"
                           yFract="0.25630842"
                           z3="4.18093"
                           zFract="0.75791586"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03924"
                           xFract="0.00665895"
                           y3="2.99983"
                           yFract="0.50906507"
                           z3="5.51373"
                           zFract="0.99952485"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47502"
                           xFract="0.2503079"
                           y3="4.4793"
                           yFract="0.76012813"
                           z3="1.38316"
                           zFract="0.25073821"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88086"
                           xFract="0.99797002"
                           y3="2.98452"
                           yFract="0.50646699"
                           z3="2.70848"
                           zFract="0.49099123"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50875"
                           xFract="0.25603182"
                           y3="4.42528"
                           yFract="0.75096104"
                           z3="4.24999"
                           zFract="0.770435"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9108"
                           xFract="0.49395686"
                           y3="0.0622"
                           yFract="0.01055521"
                           z3="0.09679"
                           zFract="0.01754602"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46622"
                           xFract="0.75790848"
                           y3="1.49523"
                           yFract="0.2537375"
                           z3="1.35887"
                           zFract="0.24633494"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9820"
                           xFract="0.50603935"
                           y3="0.04024"
                           yFract="0.00682865"
                           z3="2.81622"
                           zFract="0.51052225"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40185"
                           xFract="0.74698502"
                           y3="1.50609"
                           yFract="0.25558042"
                           z3="4.0751"
                           zFract="0.73873108"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00346"
                           xFract="0.50968107"
                           y3="2.85567"
                           yFract="0.48460141"
                           z3="0.03271"
                           zFract="0.00592964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37735"
                           xFract="0.74282742"
                           y3="4.43057"
                           yFract="0.75185874"
                           z3="1.29149"
                           zFract="0.23412034"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84547"
                           xFract="0.48287049"
                           y3="2.92336"
                           yFract="0.49608826"
                           z3="2.6504"
                           zFract="0.48046253"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39098"
                           xFract="0.7451404"
                           y3="4.34495"
                           yFract="0.7373292"
                           z3="4.07743"
                           zFract="0.73915346"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78115"
                           xFract="0.98104943"
                           y3="5.73557"
                           yFract="0.9733146"
                           z3="5.43286"
                           zFract="0.98486479"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53726"
                           xFract="0.2608699"
                           y3="1.45514"
                           yFract="0.24693431"
                           z3="1.4442"
                           zFract="0.26180349"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12576"
                           xFract="0.02134122"
                           y3="5.88739"
                           yFract="0.99907814"
                           z3="2.81538"
                           zFract="0.51036998"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40265"
                           xFract="0.23802686"
                           y3="1.51306"
                           yFract="0.25676321"
                           z3="4.18641"
                           zFract="0.75890927"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0408"
                           xFract="0.00692368"
                           y3="3.00023"
                           yFract="0.50913295"
                           z3="5.51629"
                           zFract="0.99998892"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47639"
                           xFract="0.25054039"
                           y3="4.48279"
                           yFract="0.76072037"
                           z3="1.38326"
                           zFract="0.25075634"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88237"
                           xFract="0.99822626"
                           y3="2.98849"
                           yFract="0.50714069"
                           z3="2.70444"
                           zFract="0.49025886"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51916"
                           xFract="0.25779837"
                           y3="4.42254"
                           yFract="0.75049607"
                           z3="4.25355"
                           zFract="0.77108036"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91143"
                           xFract="0.49406377"
                           y3="0.06762"
                           yFract="0.01147498"
                           z3="0.09694"
                           zFract="0.01757321"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47567"
                           xFract="0.75951212"
                           y3="1.49247"
                           yFract="0.25326913"
                           z3="1.35941"
                           zFract="0.24643283"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98418"
                           xFract="0.50640929"
                           y3="0.03932"
                           yFract="0.00667252"
                           z3="2.82132"
                           zFract="0.51144678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40394"
                           xFract="0.74733969"
                           y3="1.50914"
                           yFract="0.256098"
                           z3="4.07204"
                           zFract="0.73817636"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00356"
                           xFract="0.50969804"
                           y3="2.85195"
                           yFract="0.48397013"
                           z3="0.03144"
                           zFract="0.00569942"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37281"
                           xFract="0.74205699"
                           y3="4.43062"
                           yFract="0.75186723"
                           z3="1.29302"
                           zFract="0.2343977"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8431"
                           xFract="0.4824683"
                           y3="2.92805"
                           yFract="0.49688415"
                           z3="2.65003"
                           zFract="0.48039545"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38235"
                           xFract="0.74367591"
                           y3="4.33817"
                           yFract="0.73617865"
                           z3="4.07021"
                           zFract="0.73784462"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7752"
                           xFract="0.98003973"
                           y3="5.73592"
                           yFract="0.97337399"
                           z3="5.42938"
                           zFract="0.98423394"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52807"
                           xFract="0.25931038"
                           y3="1.45001"
                           yFract="0.24606376"
                           z3="1.44215"
                           zFract="0.26143187"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12765"
                           xFract="0.02166195"
                           y3="5.8857"
                           yFract="0.99879135"
                           z3="2.81687"
                           zFract="0.51064008"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39928"
                           xFract="0.23745498"
                           y3="1.51582"
                           yFract="0.25723158"
                           z3="4.19231"
                           zFract="0.75997882"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0421"
                           xFract="0.00714428"
                           y3="3.0003"
                           yFract="0.50914483"
                           z3="0.00302"
                           zFract="0.00054746"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47802"
                           xFract="0.250817"
                           y3="4.48636"
                           yFract="0.76132619"
                           z3="1.38322"
                           zFract="0.25074909"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88442"
                           xFract="0.99857414"
                           y3="2.99285"
                           yFract="0.50788058"
                           z3="2.70024"
                           zFract="0.48949749"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53106"
                           xFract="0.25981778"
                           y3="4.41929"
                           yFract="0.74994455"
                           z3="4.25655"
                           zFract="0.7716242"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91271"
                           xFract="0.49428098"
                           y3="0.07343"
                           yFract="0.01246092"
                           z3="0.09597"
                           zFract="0.01739737"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4863"
                           xFract="0.76131601"
                           y3="1.48896"
                           yFract="0.25267349"
                           z3="1.36036"
                           zFract="0.24660504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98625"
                           xFract="0.50676057"
                           y3="0.03794"
                           yFract="0.00643834"
                           z3="2.82663"
                           zFract="0.51240937"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40673"
                           xFract="0.74781314"
                           y3="1.5125"
                           yFract="0.25666818"
                           z3="4.06908"
                           zFract="0.73763978"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00307"
                           xFract="0.50961489"
                           y3="2.84842"
                           yFract="0.4833711"
                           z3="0.02974"
                           zFract="0.00539124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36784"
                           xFract="0.74121359"
                           y3="4.43055"
                           yFract="0.75185535"
                           z3="1.29582"
                           zFract="0.23490528"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84134"
                           xFract="0.48216964"
                           y3="2.93362"
                           yFract="0.49782936"
                           z3="2.65069"
                           zFract="0.4805151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37253"
                           xFract="0.74200947"
                           y3="4.33092"
                           yFract="0.73494834"
                           z3="4.06243"
                           zFract="0.73643427"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;;s3;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.76927"
                           xFract="0.97903342"
                           y3="5.73764"
                           yFract="0.97366587"
                           z3="5.42589"
                           zFract="0.98360128"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51667"
                           xFract="0.25737582"
                           y3="1.4442"
                           yFract="0.24507781"
                           z3="1.43922"
                           zFract="0.26090072"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12858"
                           xFract="0.02181977"
                           y3="5.88358"
                           yFract="0.99843159"
                           z3="2.81827"
                           zFract="0.51089388"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39602"
                           xFract="0.23690176"
                           y3="1.51864"
                           yFract="0.25771013"
                           z3="4.19861"
                           zFract="0.76112088"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0431"
                           xFract="0.00731398"
                           y3="3.00009"
                           yFract="0.50910919"
                           z3="0.00665"
                           zFract="0.00120551"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47995"
                           xFract="0.25114451"
                           y3="4.49006"
                           yFract="0.76195408"
                           z3="1.38299"
                           zFract="0.25070739"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88708"
                           xFract="0.99902554"
                           y3="2.99765"
                           yFract="0.50869513"
                           z3="2.69591"
                           zFract="0.48871255"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54453"
                           xFract="0.26210361"
                           y3="4.41551"
                           yFract="0.74930309"
                           z3="4.25899"
                           zFract="0.77206652"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91474"
                           xFract="0.49462547"
                           y3="0.07967"
                           yFract="0.01351984"
                           z3="0.09381"
                           zFract="0.01700581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49815"
                           xFract="0.76332693"
                           y3="1.48464"
                           yFract="0.2519404"
                           z3="1.36174"
                           zFract="0.24685521"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98816"
                           xFract="0.50708469"
                           y3="0.03612"
                           yFract="0.00612949"
                           z3="2.83214"
                           zFract="0.51340822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41029"
                           xFract="0.74841727"
                           y3="1.51622"
                           yFract="0.25729946"
                           z3="4.06619"
                           zFract="0.73711588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00198"
                           xFract="0.50942992"
                           y3="2.84504"
                           yFract="0.48279752"
                           z3="0.02766"
                           zFract="0.00501418"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3624"
                           xFract="0.74029043"
                           y3="4.43035"
                           yFract="0.75182141"
                           z3="1.29994"
                           zFract="0.23565215"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84019"
                           xFract="0.48197448"
                           y3="2.9400"
                           yFract="0.49891204"
                           z3="2.65235"
                           zFract="0.48081602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36148"
                           xFract="0.74013431"
                           y3="4.32317"
                           yFract="0.73363318"
                           z3="4.05411"
                           zFract="0.73492602"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;;s3;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.76335"
                           xFract="0.97802881"
                           y3="5.74072"
                           yFract="0.97418854"
                           z3="5.42232"
                           zFract="0.98295411"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50299"
                           xFract="0.25505436"
                           y3="1.43771"
                           yFract="0.24397647"
                           z3="1.43538"
                           zFract="0.26020461"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12846"
                           xFract="0.0217994"
                           y3="5.88095"
                           yFract="0.99798529"
                           z3="2.81965"
                           zFract="0.51114404"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39287"
                           xFract="0.23636721"
                           y3="1.5215"
                           yFract="0.25819546"
                           z3="4.20529"
                           zFract="0.76233182"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04374"
                           xFract="0.00742259"
                           y3="2.9997"
                           yFract="0.50904301"
                           z3="0.01083"
                           zFract="0.00196325"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48222"
                           xFract="0.25152973"
                           y3="4.49392"
                           yFract="0.76260911"
                           z3="1.3825"
                           zFract="0.25061856"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.89044"
                           xFract="0.99959572"
                           y3="3.00294"
                           yFract="0.50959283"
                           z3="2.69147"
                           zFract="0.48790767"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55956"
                           xFract="0.26465417"
                           y3="4.4112"
                           yFract="0.74857169"
                           z3="4.26087"
                           zFract="0.77240732"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9176"
                           xFract="0.4951108"
                           y3="0.08641"
                           yFract="0.0146636"
                           z3="0.09039"
                           zFract="0.01638583"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51124"
                           xFract="0.76554828"
                           y3="1.47949"
                           yFract="0.25106645"
                           z3="1.36361"
                           zFract="0.2471942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98987"
                           xFract="0.50737488"
                           y3="0.03394"
                           yFract="0.00575955"
                           z3="2.8378"
                           zFract="0.51443426"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4147"
                           xFract="0.74916564"
                           y3="1.52034"
                           yFract="0.25799861"
                           z3="4.06336"
                           zFract="0.73660286"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00027"
                           xFract="0.50913973"
                           y3="2.84174"
                           yFract="0.48223752"
                           z3="0.02526"
                           zFract="0.00457911"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35646"
                           xFract="0.73928243"
                           y3="4.43005"
                           yFract="0.7517705"
                           z3="1.30543"
                           zFract="0.23664737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8396"
                           xFract="0.48187436"
                           y3="2.94709"
                           yFract="0.5001152"
                           z3="2.65498"
                           zFract="0.48129279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3492"
                           xFract="0.73805042"
                           y3="4.31489"
                           yFract="0.73222808"
                           z3="4.04531"
                           zFract="0.73333077"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;;s3;s2;s7s9;s2s4s10;s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75747"
                           xFract="0.97703098"
                           y3="5.74512"
                           yFract="0.97493521"
                           z3="5.41863"
                           zFract="0.98228519"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48699"
                           xFract="0.25233919"
                           y3="1.43054"
                           yFract="0.24275974"
                           z3="1.43065"
                           zFract="0.25934716"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12724"
                           xFract="0.02159237"
                           y3="5.87772"
                           yFract="0.99743716"
                           z3="2.82106"
                           zFract="0.51139964"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3898"
                           xFract="0.23584624"
                           y3="1.52439"
                           yFract="0.25868589"
                           z3="4.21229"
                           zFract="0.76360078"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04398"
                           xFract="0.00746332"
                           y3="2.99921"
                           yFract="0.50895985"
                           z3="0.0156"
                           zFract="0.00282796"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48485"
                           xFract="0.25197603"
                           y3="4.4980"
                           yFract="0.76330148"
                           z3="1.3817"
                           zFract="0.25047354"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00173"
                           xFract="0.00029358"
                           y3="3.00878"
                           yFract="0.51058386"
                           z3="2.68695"
                           zFract="0.48708828"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57615"
                           xFract="0.26746946"
                           y3="4.40638"
                           yFract="0.74775375"
                           z3="4.26217"
                           zFract="0.77264299"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92139"
                           xFract="0.49575396"
                           y3="0.09368"
                           yFract="0.01589731"
                           z3="0.08565"
                           zFract="0.01552657"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52558"
                           xFract="0.76798175"
                           y3="1.47347"
                           yFract="0.25004487"
                           z3="1.36602"
                           zFract="0.24763108"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.99131"
                           xFract="0.50761924"
                           y3="0.03147"
                           yFract="0.0053404"
                           z3="2.84358"
                           zFract="0.51548205"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42002"
                           xFract="0.75006843"
                           y3="1.52491"
                           yFract="0.25877413"
                           z3="4.06058"
                           zFract="0.7360989"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99795"
                           xFract="0.50874604"
                           y3="2.83848"
                           yFract="0.4816843"
                           z3="0.02265"
                           zFract="0.00410598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35001"
                           xFract="0.73818788"
                           y3="4.42965"
                           yFract="0.75170262"
                           z3="1.31232"
                           zFract="0.23789639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83952"
                           xFract="0.48186079"
                           y3="2.95472"
                           yFract="0.50140999"
                           z3="2.65852"
                           zFract="0.48193451"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33575"
                           xFract="0.73576798"
                           y3="4.30607"
                           yFract="0.73073135"
                           z3="4.03609"
                           zFract="0.73165937"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s2;s9;s2s4s10;s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s1s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75164"
                           xFract="0.97604164"
                           y3="5.75075"
                           yFract="0.97589061"
                           z3="5.41476"
                           zFract="0.98158364"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4687"
                           xFract="0.24923541"
                           y3="1.42273"
                           yFract="0.2414344"
                           z3="1.42502"
                           zFract="0.25832656"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12484"
                           xFract="0.02118509"
                           y3="5.87378"
                           yFract="0.99676855"
                           z3="2.82259"
                           zFract="0.511677"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38683"
                           xFract="0.23534224"
                           y3="1.52726"
                           yFract="0.25917292"
                           z3="4.21951"
                           zFract="0.76490961"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04376"
                           xFract="0.00742598"
                           y3="2.99873"
                           yFract="0.5088784"
                           z3="0.02092"
                           zFract="0.00379236"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48789"
                           xFract="0.25249192"
                           y3="4.50233"
                           yFract="0.76403627"
                           z3="1.38049"
                           zFract="0.25025419"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00668"
                           xFract="0.00113358"
                           y3="3.0152"
                           yFract="0.51167333"
                           z3="2.68242"
                           zFract="0.48626709"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5942"
                           xFract="0.27053251"
                           y3="4.40108"
                           yFract="0.74685435"
                           z3="4.26292"
                           zFract="0.77277895"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92618"
                           xFract="0.49656681"
                           y3="0.10151"
                           yFract="0.01722604"
                           z3="0.07954"
                           zFract="0.01441895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5411"
                           xFract="0.77061546"
                           y3="1.46659"
                           yFract="0.24887735"
                           z3="1.36899"
                           zFract="0.24816948"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.99241"
                           xFract="0.50780591"
                           y3="0.02883"
                           yFract="0.00489239"
                           z3="2.84941"
                           zFract="0.51653891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42631"
                           xFract="0.75113583"
                           y3="1.52996"
                           yFract="0.25963111"
                           z3="4.05785"
                           zFract="0.73560401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99504"
                           xFract="0.50825221"
                           y3="2.8352"
                           yFract="0.48112769"
                           z3="0.01994"
                           zFract="0.00361471"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34306"
                           xFract="0.73700847"
                           y3="4.42918"
                           yFract="0.75162286"
                           z3="1.3206"
                           zFract="0.23939738"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83987"
                           xFract="0.48192018"
                           y3="2.96268"
                           yFract="0.50276079"
                           z3="2.66287"
                           zFract="0.48272308"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32124"
                           xFract="0.73330566"
                           y3="4.29674"
                           yFract="0.72914806"
                           z3="4.02661"
                           zFract="0.72994085"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s2;s9;s2s4s10;s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s1s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7459"
                           xFract="0.97506758"
                           y3="5.75748"
                           yFract="0.97703268"
                           z3="5.41068"
                           zFract="0.98084402"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44821"
                           xFract="0.2457583"
                           y3="1.41433"
                           yFract="0.24000893"
                           z3="1.41854"
                           zFract="0.25715187"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12123"
                           xFract="0.02057249"
                           y3="5.86906"
                           yFract="0.99596758"
                           z3="2.82431"
                           zFract="0.5119888"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38395"
                           xFract="0.23485351"
                           y3="1.53006"
                           yFract="0.25964808"
                           z3="4.22684"
                           zFract="0.76623839"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04301"
                           xFract="0.00729871"
                           y3="2.9984"
                           yFract="0.5088224"
                           z3="0.02676"
                           zFract="0.00485103"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49136"
                           xFract="0.25308077"
                           y3="4.50696"
                           yFract="0.76482197"
                           z3="1.37882"
                           zFract="0.24995146"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01251"
                           xFract="0.00212292"
                           y3="3.02223"
                           yFract="0.5128663"
                           z3="2.67795"
                           zFract="0.48545677"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6135"
                           xFract="0.27380768"
                           y3="4.39537"
                           yFract="0.74588538"
                           z3="4.26313"
                           zFract="0.77281701"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93206"
                           xFract="0.49756464"
                           y3="0.10991"
                           yFract="0.0186515"
                           z3="0.07208"
                           zFract="0.01306661"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55767"
                           xFract="0.77342736"
                           y3="1.45889"
                           yFract="0.24757067"
                           z3="1.37257"
                           zFract="0.24881846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9931"
                           xFract="0.507923"
                           y3="0.02618"
                           yFract="0.00444269"
                           z3="2.85519"
                           zFract="0.51758671"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43358"
                           xFract="0.75236954"
                           y3="1.53553"
                           yFract="0.26057633"
                           z3="4.05516"
                           zFract="0.73511637"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99161"
                           xFract="0.50767015"
                           y3="2.83182"
                           yFract="0.48055411"
                           z3="0.01731"
                           zFract="0.00313794"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33566"
                           xFract="0.73575271"
                           y3="4.42869"
                           yFract="0.75153971"
                           z3="1.3302"
                           zFract="0.24113766"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84055"
                           xFract="0.48203557"
                           y3="2.97069"
                           yFract="0.50412007"
                           z3="2.66788"
                           zFract="0.48363129"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30585"
                           xFract="0.73069401"
                           y3="4.28698"
                           yFract="0.72749181"
                           z3="4.01705"
                           zFract="0.72820782"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s2;s9;s2s4s10;s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s1s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74031"
                           xFract="0.97411897"
                           y3="5.7651"
                           yFract="0.97832578"
                           z3="5.40635"
                           zFract="0.98005908"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42577"
                           xFract="0.24195028"
                           y3="1.40541"
                           yFract="0.23849523"
                           z3="1.41126"
                           zFract="0.25583216"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11639"
                           xFract="0.01975115"
                           y3="5.86346"
                           yFract="0.99501727"
                           z3="2.82632"
                           zFract="0.51235317"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38117"
                           xFract="0.23438175"
                           y3="1.53273"
                           yFract="0.26010117"
                           z3="4.2341"
                           zFract="0.76755448"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0417"
                           xFract="0.00707641"
                           y3="2.99837"
                           yFract="0.50881731"
                           z3="0.03306"
                           zFract="0.00599309"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49528"
                           xFract="0.25374598"
                           y3="4.51189"
                           yFract="0.76565858"
                           z3="1.37659"
                           zFract="0.2495472"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01924"
                           xFract="0.00326499"
                           y3="3.02985"
                           yFract="0.5141594"
                           z3="2.67365"
                           zFract="0.48467727"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63375"
                           xFract="0.27724406"
                           y3="4.38935"
                           yFract="0.74486379"
                           z3="4.26283"
                           zFract="0.77276263"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93905"
                           xFract="0.49875082"
                           y3="0.11885"
                           yFract="0.0201686"
                           z3="0.06331"
                           zFract="0.01147679"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57507"
                           xFract="0.7763801"
                           y3="1.45044"
                           yFract="0.24613673"
                           z3="1.37677"
                           zFract="0.24957983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9933"
                           xFract="0.50795694"
                           y3="0.0237"
                           yFract="0.00402184"
                           z3="2.8608"
                           zFract="0.51860368"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44182"
                           xFract="0.75376785"
                           y3="1.54162"
                           yFract="0.26160979"
                           z3="4.05249"
                           zFract="0.73463235"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98771"
                           xFract="0.50700833"
                           y3="2.82831"
                           yFract="0.47995847"
                           z3="0.01492"
                           zFract="0.00270469"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32789"
                           xFract="0.73443416"
                           y3="4.42821"
                           yFract="0.75145826"
                           z3="1.3410"
                           zFract="0.24309548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84143"
                           xFract="0.48218491"
                           y3="2.97838"
                           yFract="0.50542505"
                           z3="2.67335"
                           zFract="0.48462289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28989"
                           xFract="0.72798563"
                           y3="4.27692"
                           yFract="0.72578465"
                           z3="4.00766"
                           zFract="0.7265056"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s2;s9;s2s4s10;s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s1s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73494"
                           xFract="0.97320769"
                           y3="5.77336"
                           yFract="0.97972748"
                           z3="5.40177"
                           zFract="0.97922882"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40173"
                           xFract="0.23787074"
                           y3="1.39607"
                           yFract="0.23691025"
                           z3="1.40329"
                           zFract="0.25438736"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11036"
                           xFract="0.01872787"
                           y3="5.85694"
                           yFract="0.99391084"
                           z3="2.82868"
                           zFract="0.51278099"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37848"
                           xFract="0.23392526"
                           y3="1.5352"
                           yFract="0.26052033"
                           z3="4.2411"
                           zFract="0.76882343"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03978"
                           xFract="0.00675059"
                           y3="2.99879"
                           yFract="0.50888858"
                           z3="0.0397"
                           zFract="0.00719679"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49963"
                           xFract="0.25448417"
                           y3="4.51714"
                           yFract="0.7665495"
                           z3="1.37377"
                           zFract="0.249036"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02684"
                           xFract="0.00455469"
                           y3="3.03804"
                           yFract="0.51554923"
                           z3="2.66961"
                           zFract="0.4839449"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65451"
                           xFract="0.28076699"
                           y3="4.38318"
                           yFract="0.74381676"
                           z3="4.2621"
                           zFract="0.7726303"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94714"
                           xFract="0.50012368"
                           y3="0.12825"
                           yFract="0.02176376"
                           z3="0.05336"
                           zFract="0.00967306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59298"
                           xFract="0.77941939"
                           y3="1.44137"
                           yFract="0.24459757"
                           z3="1.38159"
                           zFract="0.2504536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.99294"
                           xFract="0.50789585"
                           y3="0.02158"
                           yFract="0.00366208"
                           z3="2.86611"
                           zFract="0.51956627"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45097"
                           xFract="0.75532058"
                           y3="1.54818"
                           yFract="0.26272301"
                           z3="4.04987"
                           zFract="0.7341574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98348"
                           xFract="0.50629051"
                           y3="2.82459"
                           yFract="0.4793272"
                           z3="0.0130"
                           zFract="0.00235663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31987"
                           xFract="0.73307318"
                           y3="4.4278"
                           yFract="0.75138868"
                           z3="1.35276"
                           zFract="0.24522732"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84235"
                           xFract="0.48234103"
                           y3="2.98535"
                           yFract="0.50660784"
                           z3="2.67901"
                           zFract="0.48564893"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.27376"
                           xFract="0.72524841"
                           y3="4.26674"
                           yFract="0.72405713"
                           z3="3.99873"
                           zFract="0.72488678"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s2;s9;s2s4s10;s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s1s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72989"
                           xFract="0.97235071"
                           y3="5.78194"
                           yFract="0.98118349"
                           z3="5.39695"
                           zFract="0.97835505"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37658"
                           xFract="0.23360283"
                           y3="1.38646"
                           yFract="0.23527945"
                           z3="1.39475"
                           zFract="0.25283924"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10324"
                           xFract="0.01751962"
                           y3="5.84948"
                           yFract="0.99264489"
                           z3="2.83148"
                           zFract="0.51328857"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37588"
                           xFract="0.23348405"
                           y3="1.5374"
                           yFract="0.26089366"
                           z3="4.24762"
                           zFract="0.77000537"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03725"
                           xFract="0.00632125"
                           y3="2.99981"
                           yFract="0.50906167"
                           z3="0.04653"
                           zFract="0.00843492"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50439"
                           xFract="0.25529193"
                           y3="4.52269"
                           yFract="0.76749132"
                           z3="1.3703"
                           zFract="0.24840696"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03526"
                           xFract="0.00598355"
                           y3="3.04672"
                           yFract="0.51702221"
                           z3="2.66597"
                           zFract="0.48328505"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67527"
                           xFract="0.28428992"
                           y3="4.37703"
                           yFract="0.74277311"
                           z3="4.26103"
                           zFract="0.77243633"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95627"
                           xFract="0.50167302"
                           y3="0.13798"
                           yFract="0.02341493"
                           z3="0.04242"
                           zFract="0.00768987"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.61101"
                           xFract="0.78247905"
                           y3="1.43186"
                           yFract="0.24298374"
                           z3="1.38701"
                           zFract="0.25143613"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.99198"
                           xFract="0.50773294"
                           y3="0.02006"
                           yFract="0.00340414"
                           z3="2.87098"
                           zFract="0.5204491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46089"
                           xFract="0.75700399"
                           y3="1.55518"
                           yFract="0.26391089"
                           z3="4.04729"
                           zFract="0.7336897"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97906"
                           xFract="0.50554044"
                           y3="2.82064"
                           yFract="0.47865689"
                           z3="0.01175"
                           zFract="0.00213003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31172"
                           xFract="0.73169014"
                           y3="4.42751"
                           yFract="0.75133947"
                           z3="1.36522"
                           zFract="0.24748606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84313"
                           xFract="0.4824734"
                           y3="2.99117"
                           yFract="0.50759548"
                           z3="2.68456"
                           zFract="0.48665503"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25795"
                           xFract="0.72256548"
                           y3="4.25667"
                           yFract="0.72234827"
                           z3="3.99061"
                           zFract="0.72341479"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s2;s9;s2s4s10;s10s11;s2s6s9s10;s13;s2s4s6s8s12s13s14;s1s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72522"
                           xFract="0.97155822"
                           y3="5.79048"
                           yFract="0.98263271"
                           z3="5.39194"
                           zFract="0.97744685"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35089"
                           xFract="0.22924329"
                           y3="1.3767"
                           yFract="0.2336232"
                           z3="1.38582"
                           zFract="0.25122041"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09516"
                           xFract="0.01614846"
                           y3="5.8411"
                           yFract="0.99122282"
                           z3="2.83476"
                           zFract="0.51388317"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37337"
                           xFract="0.2330581"
                           y3="1.53927"
                           yFract="0.261211"
                           z3="4.25345"
                           zFract="0.77106223"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03412"
                           xFract="0.00579009"
                           y3="3.00156"
                           yFract="0.50935865"
                           z3="0.05339"
                           zFract="0.0096785"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50952"
                           xFract="0.25616248"
                           y3="4.52849"
                           yFract="0.76847557"
                           z3="1.36617"
                           zFract="0.24765827"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04438"
                           xFract="0.0075312"
                           y3="3.05579"
                           yFract="0.51856137"
                           z3="2.66283"
                           zFract="0.48271583"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69546"
                           xFract="0.28771612"
                           y3="4.37109"
                           yFract="0.74176511"
                           z3="4.2597"
                           zFract="0.77219523"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96632"
                           xFract="0.50337849"
                           y3="0.1479"
                           yFract="0.02509833"
                           z3="0.03075"
                           zFract="0.00557434"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.62871"
                           xFract="0.7854827"
                           y3="1.42214"
                           yFract="0.24133427"
                           z3="1.39297"
                           zFract="0.25251656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9904"
                           xFract="0.50746482"
                           y3="0.01934"
                           yFract="0.00328196"
                           z3="2.87525"
                           zFract="0.52122317"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47141"
                           xFract="0.75878921"
                           y3="1.56253"
                           yFract="0.26515817"
                           z3="4.04474"
                           zFract="0.73322744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9746"
                           xFract="0.50478359"
                           y3="2.81642"
                           yFract="0.47794076"
                           z3="0.01136"
                           zFract="0.00205933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30364"
                           xFract="0.73031898"
                           y3="4.42741"
                           yFract="0.7513225"
                           z3="1.37804"
                           zFract="0.24981006"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84357"
                           xFract="0.48254806"
                           y3="2.9954"
                           yFract="0.50831331"
                           z3="2.68967"
                           zFract="0.48758136"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24299"
                           xFract="0.7200268"
                           y3="4.24696"
                           yFract="0.7207005"
                           z3="3.98361"
                           zFract="0.72214584"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s2;s9;s2s4s10;s10s11;s2s6s9s10;s13;s2s4s6s8s12s13s14;s1s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72101"
                           xFract="0.9708438"
                           y3="5.79865"
                           yFract="0.98401915"
                           z3="5.38678"
                           zFract="0.97651144"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32529"
                           xFract="0.22489903"
                           y3="1.36695"
                           yFract="0.23196864"
                           z3="1.37667"
                           zFract="0.24956171"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08633"
                           xFract="0.01465003"
                           y3="5.83184"
                           yFract="0.98965142"
                           z3="2.83854"
                           zFract="0.51456841"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37094"
                           xFract="0.23264574"
                           y3="1.54075"
                           yFract="0.26146215"
                           z3="4.25839"
                           zFract="0.77195775"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03044"
                           xFract="0.00516561"
                           y3="3.00415"
                           yFract="0.50979816"
                           z3="0.06011"
                           zFract="0.0108967"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51494"
                           xFract="0.25708225"
                           y3="4.53452"
                           yFract="0.76949885"
                           z3="1.36141"
                           zFract="0.24679539"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05407"
                           xFract="0.00917557"
                           y3="3.06512"
                           yFract="0.52014465"
                           z3="2.6603"
                           zFract="0.48225719"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71449"
                           xFract="0.29094548"
                           y3="4.36557"
                           yFract="0.74082838"
                           z3="4.25824"
                           zFract="0.77193056"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.97712"
                           xFract="0.50521123"
                           y3="0.15785"
                           yFract="0.02678682"
                           z3="0.01863"
                           zFract="0.00337723"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64564"
                           xFract="0.78835569"
                           y3="1.41244"
                           yFract="0.2396882"
                           z3="1.3994"
                           zFract="0.25368218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9882"
                           xFract="0.50709148"
                           y3="0.01961"
                           yFract="0.00332778"
                           z3="2.8788"
                           zFract="0.52186671"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48233"
                           xFract="0.76064231"
                           y3="1.57013"
                           yFract="0.26644788"
                           z3="4.04224"
                           zFract="0.73277424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97028"
                           xFract="0.50405049"
                           y3="2.81192"
                           yFract="0.47717712"
                           z3="0.01202"
                           zFract="0.00217898"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29579"
                           xFract="0.72898685"
                           y3="4.42754"
                           yFract="0.75134456"
                           z3="1.39086"
                           zFract="0.25213406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84351"
                           xFract="0.48253788"
                           y3="2.99766"
                           yFract="0.50869682"
                           z3="2.69401"
                           zFract="0.48836812"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2294"
                           xFract="0.7177206"
                           y3="4.23788"
                           yFract="0.71915964"
                           z3="3.97804"
                           zFract="0.72113611"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s2;s9;s2s4s10;s10s11;s2s6s9s10;s13;s2s4s6s8s12s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71732"
                           xFract="0.97021761"
                           y3="5.80611"
                           yFract="0.98528509"
                           z3="5.38151"
                           zFract="0.9755561"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30038"
                           xFract="0.22067185"
                           y3="1.35734"
                           yFract="0.23033785"
                           z3="1.36749"
                           zFract="0.24789756"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07696"
                           xFract="0.01305996"
                           y3="5.8218"
                           yFract="0.98794765"
                           z3="2.84283"
                           zFract="0.51534609"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36858"
                           xFract="0.23224525"
                           y3="1.54183"
                           yFract="0.26164542"
                           z3="4.2623"
                           zFract="0.77266655"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02625"
                           xFract="0.00445457"
                           y3="3.00762"
                           yFract="0.51038701"
                           z3="0.06653"
                           zFract="0.01206051"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5206"
                           xFract="0.25804274"
                           y3="4.54071"
                           yFract="0.77054928"
                           z3="1.35606"
                           zFract="0.24582554"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06417"
                           xFract="0.01088952"
                           y3="3.07457"
                           yFract="0.52174829"
                           z3="2.65845"
                           zFract="0.48192183"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73183"
                           xFract="0.29388804"
                           y3="4.36064"
                           yFract="0.73999177"
                           z3="4.25678"
                           zFract="0.77166589"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98848"
                           xFract="0.507139"
                           y3="0.16767"
                           yFract="0.02845326"
                           z3="0.00635"
                           zFract="0.00115112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.66134"
                           xFract="0.79101995"
                           y3="1.40301"
                           yFract="0.23808795"
                           z3="1.40623"
                           zFract="0.25492032"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98542"
                           xFract="0.50661972"
                           y3="0.02101"
                           yFract="0.00356535"
                           z3="2.88155"
                           zFract="0.52236523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49342"
                           xFract="0.76252426"
                           y3="1.57791"
                           yFract="0.26776813"
                           z3="4.03979"
                           zFract="0.73233011"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96624"
                           xFract="0.50336491"
                           y3="2.80713"
                           yFract="0.47636427"
                           z3="0.01382"
                           zFract="0.00250528"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28833"
                           xFract="0.7277209"
                           y3="4.42795"
                           yFract="0.75141414"
                           z3="1.40335"
                           zFract="0.25439824"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8428"
                           xFract="0.4824174"
                           y3="2.99764"
                           yFract="0.50869343"
                           z3="2.69729"
                           zFract="0.48896271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21763"
                           xFract="0.71572326"
                           y3="4.22964"
                           yFract="0.71776133"
                           z3="3.97414"
                           zFract="0.72042912"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s2;s9;s2s4s10;s10s11;s2s6s9s10;s13;s2s4s6s8s12s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71417"
                           xFract="0.96968306"
                           y3="5.8126"
                           yFract="0.98638643"
                           z3="5.3762"
                           zFract="0.97459351"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27673"
                           xFract="0.21665849"
                           y3="1.34799"
                           yFract="0.22875117"
                           z3="1.35844"
                           zFract="0.24625699"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06729"
                           xFract="0.01141898"
                           y3="5.81106"
                           yFract="0.9861251"
                           z3="2.84761"
                           zFract="0.51621261"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36628"
                           xFract="0.23185495"
                           y3="1.54249"
                           yFract="0.26175742"
                           z3="4.26507"
                           zFract="0.7731687"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02164"
                           xFract="0.00367226"
                           y3="3.01201"
                           yFract="0.51113199"
                           z3="0.07249"
                           zFract="0.01314093"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52641"
                           xFract="0.25902868"
                           y3="4.54701"
                           yFract="0.77161838"
                           z3="1.35017"
                           zFract="0.24475781"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07451"
                           xFract="0.0126442"
                           y3="3.08401"
                           yFract="0.52335024"
                           z3="2.65731"
                           zFract="0.48171517"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74704"
                           xFract="0.29646915"
                           y3="4.35645"
                           yFract="0.73928073"
                           z3="4.25542"
                           zFract="0.77141935"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.00023"
                           xFract="0.50913295"
                           y3="0.17719"
                           yFract="0.03006878"
                           z3="5.51054"
                           zFract="0.99894656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.67547"
                           xFract="0.79341778"
                           y3="1.39405"
                           yFract="0.23656746"
                           z3="1.41336"
                           zFract="0.25621284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98213"
                           xFract="0.50606141"
                           y3="0.02363"
                           yFract="0.00400996"
                           z3="2.88343"
                           zFract="0.52270603"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50451"
                           xFract="0.76440621"
                           y3="1.58577"
                           yFract="0.26910195"
                           z3="4.03739"
                           zFract="0.73189504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96261"
                           xFract="0.50274891"
                           y3="2.80207"
                           yFract="0.4755056"
                           z3="0.01683"
                           zFract="0.00305093"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28141"
                           xFract="0.72654659"
                           y3="4.42864"
                           yFract="0.75153123"
                           z3="1.41521"
                           zFract="0.25654821"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84132"
                           xFract="0.48216624"
                           y3="2.99517"
                           yFract="0.50827428"
                           z3="2.69929"
                           zFract="0.48932527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20803"
                           xFract="0.71409416"
                           y3="4.22244"
                           yFract="0.71653951"
                           z3="3.97205"
                           zFract="0.72005025"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" 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 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s13;s2s4s6s8s12s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71156"
                           xFract="0.96924015"
                           y3="5.81791"
                           yFract="0.98728753"
                           z3="5.3709"
                           zFract="0.97363273"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25478"
                           xFract="0.21293362"
                           y3="1.33897"
                           yFract="0.22722049"
                           z3="1.34967"
                           zFract="0.24466717"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05753"
                           xFract="0.00976272"
                           y3="5.79973"
                           yFract="0.98420242"
                           z3="2.85283"
                           zFract="0.51715889"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36401"
                           xFract="0.23146973"
                           y3="1.54273"
                           yFract="0.26179815"
                           z3="4.26665"
                           zFract="0.77345512"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01667"
                           xFract="0.00282887"
                           y3="3.0173"
                           yFract="0.51202969"
                           z3="0.0779"
                           zFract="0.01412165"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53232"
                           xFract="0.2600316"
                           y3="4.55337"
                           yFract="0.77269766"
                           z3="1.34384"
                           zFract="0.24361031"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08497"
                           xFract="0.01441924"
                           y3="3.09333"
                           yFract="0.52493183"
                           z3="2.6569"
                           zFract="0.48164084"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75982"
                           xFract="0.29863789"
                           y3="4.3531"
                           yFract="0.73871224"
                           z3="4.25427"
                           zFract="0.77121088"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01217"
                           xFract="0.51115914"
                           y3="0.1863"
                           yFract="0.03161473"
                           z3="5.49871"
                           zFract="0.99680203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.68771"
                           xFract="0.79549488"
                           y3="1.38576"
                           yFract="0.23516066"
                           z3="1.42071"
                           zFract="0.25754524"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97838"
                           xFract="0.50542505"
                           y3="0.02749"
                           yFract="0.004665"
                           z3="2.88445"
                           zFract="0.52289094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5154"
                           xFract="0.76625422"
                           y3="1.59364"
                           yFract="0.27043748"
                           z3="4.03503"
                           zFract="0.73146722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95949"
                           xFract="0.50221945"
                           y3="2.79676"
                           yFract="0.4746045"
                           z3="0.02107"
                           zFract="0.00381955"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27511"
                           xFract="0.7254775"
                           y3="4.42965"
                           yFract="0.75170262"
                           z3="1.42617"
                           zFract="0.25853503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83904"
                           xFract="0.48177933"
                           y3="2.99015"
                           yFract="0.50742239"
                           z3="2.69988"
                           zFract="0.48943222"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20082"
                           xFract="0.71287064"
                           y3="4.21639"
                           yFract="0.71551283"
                           z3="3.97183"
                           zFract="0.72001037"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" 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 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s13;s2s4s6s8s12s13s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70947"
                           xFract="0.96888548"
                           y3="5.82188"
                           yFract="0.98796123"
                           z3="5.36564"
                           zFract="0.9726792"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23488"
                           xFract="0.20955663"
                           y3="1.33036"
                           yFract="0.22575939"
                           z3="1.34131"
                           zFract="0.24315167"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04787"
                           xFract="0.00812344"
                           y3="5.78792"
                           yFract="0.98219829"
                           z3="2.85844"
                           zFract="0.51817586"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36177"
                           xFract="0.23108961"
                           y3="1.5426"
                           yFract="0.26177609"
                           z3="4.26705"
                           zFract="0.77352763"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01142"
                           xFract="0.00193795"
                           y3="3.02344"
                           yFract="0.51307164"
                           z3="0.08269"
                           zFract="0.01498998"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53827"
                           xFract="0.2610413"
                           y3="4.55974"
                           yFract="0.77377863"
                           z3="1.33712"
                           zFract="0.24239211"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0954"
                           xFract="0.01618919"
                           y3="3.10243"
                           yFract="0.52647608"
                           z3="2.65719"
                           zFract="0.48169341"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7700"
                           xFract="0.30036541"
                           y3="4.35066"
                           yFract="0.73829818"
                           z3="4.25341"
                           zFract="0.77105498"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02415"
                           xFract="0.51319212"
                           y3="0.1949"
                           yFract="0.03307413"
                           z3="5.4874"
                           zFract="0.99475176"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.69788"
                           xFract="0.79722071"
                           y3="1.37825"
                           yFract="0.23388623"
                           z3="1.4282"
                           zFract="0.25890303"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97425"
                           xFract="0.50472419"
                           y3="0.0326"
                           yFract="0.00553215"
                           z3="2.88462"
                           zFract="0.52292175"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52597"
                           xFract="0.76804793"
                           y3="1.60145"
                           yFract="0.27176282"
                           z3="4.03271"
                           zFract="0.73104665"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95692"
                           xFract="0.50178333"
                           y3="2.79124"
                           yFract="0.47366777"
                           z3="0.02649"
                           zFract="0.00480209"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2695"
                           xFract="0.72452549"
                           y3="4.43095"
                           yFract="0.75192323"
                           z3="1.43606"
                           zFract="0.26032788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83593"
                           xFract="0.48125157"
                           y3="2.98263"
                           yFract="0.50614626"
                           z3="2.6990"
                           zFract="0.4892727"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19608"
                           xFract="0.71206627"
                           y3="4.21154"
                           yFract="0.7146898"
                           z3="3.97347"
                           zFract="0.72030767"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" 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 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s13;s2s4s6s8s12s13s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70787"
                           xFract="0.96861396"
                           y3="5.82442"
                           yFract="0.98839226"
                           z3="5.36048"
                           zFract="0.9717438"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21728"
                           xFract="0.20656995"
                           y3="1.32219"
                           yFract="0.22437296"
                           z3="1.33347"
                           zFract="0.24173044"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03847"
                           xFract="0.00652828"
                           y3="5.77573"
                           yFract="0.98012967"
                           z3="2.86438"
                           zFract="0.51925266"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35952"
                           xFract="0.23070779"
                           y3="1.54211"
                           yFract="0.26169294"
                           z3="4.26629"
                           zFract="0.77338986"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00597"
                           xFract="0.0010131"
                           y3="3.03037"
                           yFract="0.51424764"
                           z3="0.08683"
                           zFract="0.01574048"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54421"
                           xFract="0.26204931"
                           y3="4.56608"
                           yFract="0.77485452"
                           z3="1.33011"
                           zFract="0.24112134"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10573"
                           xFract="0.01794217"
                           y3="3.11124"
                           yFract="0.52797112"
                           z3="2.65813"
                           zFract="0.48186382"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77753"
                           xFract="0.30164324"
                           y3="4.34913"
                           yFract="0.73803854"
                           z3="4.25286"
                           zFract="0.77095528"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03604"
                           xFract="0.51520983"
                           y3="0.20291"
                           yFract="0.03443342"
                           z3="5.47674"
                           zFract="0.99281933"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.70582"
                           xFract="0.79856811"
                           y3="1.37165"
                           yFract="0.23276622"
                           z3="1.43576"
                           zFract="0.2602735"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96982"
                           xFract="0.50397243"
                           y3="0.03888"
                           yFract="0.00659786"
                           z3="2.88399"
                           zFract="0.52280755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53612"
                           xFract="0.76977037"
                           y3="1.60916"
                           yFract="0.27307119"
                           z3="4.03041"
                           zFract="0.73062971"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95495"
                           xFract="0.50144902"
                           y3="2.78555"
                           yFract="0.47270219"
                           z3="0.03302"
                           zFract="0.00598584"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26459"
                           xFract="0.72369227"
                           y3="4.43253"
                           yFract="0.75219135"
                           z3="1.44478"
                           zFract="0.26190864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83205"
                           xFract="0.48059314"
                           y3="2.97272"
                           yFract="0.50446456"
                           z3="2.69669"
                           zFract="0.48885394"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19377"
                           xFract="0.71167426"
                           y3="4.20789"
                           yFract="0.7140704"
                           z3="3.97687"
                           zFract="0.72092402"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" 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 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s3s4s5s6;s3s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s13;s2s4s6s8s12s13s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70671"
                           xFract="0.96841711"
                           y3="5.8255"
                           yFract="0.98857554"
                           z3="5.35546"
                           zFract="0.97083378"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20215"
                           xFract="0.20400242"
                           y3="1.3145"
                           yFract="0.22306798"
                           z3="1.32621"
                           zFract="0.24041436"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02948"
                           xFract="0.0050027"
                           y3="5.76328"
                           yFract="0.97801693"
                           z3="2.87056"
                           zFract="0.52037297"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35726"
                           xFract="0.23032427"
                           y3="1.54132"
                           yFract="0.26155888"
                           z3="4.26445"
                           zFract="0.7730563"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00037"
                           xFract="0.00006279"
                           y3="3.03802"
                           yFract="0.51554583"
                           z3="0.09031"
                           zFract="0.01637133"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55013"
                           xFract="0.26305392"
                           y3="4.57237"
                           yFract="0.77592192"
                           z3="1.32287"
                           zFract="0.23980888"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11587"
                           xFract="0.0196629"
                           y3="3.11969"
                           yFract="0.52940507"
                           z3="2.65967"
                           zFract="0.48214299"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78246"
                           xFract="0.30247985"
                           y3="4.34849"
                           yFract="0.73792993"
                           z3="4.25265"
                           zFract="0.77091721"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04773"
                           xFract="0.5171936"
                           y3="0.21028"
                           yFract="0.03568409"
                           z3="5.46682"
                           zFract="0.99102104"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.71149"
                           xFract="0.7995303"
                           y3="1.3660"
                           yFract="0.23180743"
                           z3="1.44335"
                           zFract="0.26164941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96517"
                           xFract="0.50318334"
                           y3="0.04625"
                           yFract="0.00784853"
                           z3="2.88262"
                           zFract="0.52255919"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54576"
                           xFract="0.77140625"
                           y3="1.61674"
                           yFract="0.2743575"
                           z3="4.02813"
                           zFract="0.73021639"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95357"
                           xFract="0.50121484"
                           y3="2.77975"
                           yFract="0.47171794"
                           z3="0.04056"
                           zFract="0.00735269"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26037"
                           xFract="0.72297615"
                           y3="4.43437"
                           yFract="0.7525036"
                           z3="1.45228"
                           zFract="0.26326823"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.82749"
                           xFract="0.47981932"
                           y3="2.96065"
                           yFract="0.5024163"
                           z3="2.69304"
                           zFract="0.48819227"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19375"
                           xFract="0.71167087"
                           y3="4.20538"
                           yFract="0.71364446"
                           z3="3.98184"
                           zFract="0.72182497"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" 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 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s3s4s5s6;s3s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s13;s2s4s6s8s12s13s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70595"
                           xFract="0.96828814"
                           y3="5.82513"
                           yFract="0.98851275"
                           z3="5.35061"
                           zFract="0.96995457"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18956"
                           xFract="0.20186592"
                           y3="1.30731"
                           yFract="0.22184786"
                           z3="1.31957"
                           zFract="0.23921066"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0210"
                           xFract="0.00356366"
                           y3="5.75066"
                           yFract="0.97587534"
                           z3="2.8769"
                           zFract="0.52152228"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35498"
                           xFract="0.22993736"
                           y3="1.54026"
                           yFract="0.261379"
                           z3="4.26162"
                           zFract="0.77254328"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88753"
                           xFract="0.9991019"
                           y3="3.04628"
                           yFract="0.51694754"
                           z3="0.09315"
                           zFract="0.01688616"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55598"
                           xFract="0.26404665"
                           y3="4.57857"
                           yFract="0.77697404"
                           z3="1.31549"
                           zFract="0.23847104"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12575"
                           xFract="0.02133952"
                           y3="3.12774"
                           yFract="0.53077114"
                           z3="2.66172"
                           zFract="0.48251461"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78491"
                           xFract="0.30289561"
                           y3="4.34867"
                           yFract="0.73796048"
                           z3="4.25277"
                           zFract="0.77093896"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05913"
                           xFract="0.51912816"
                           y3="0.21698"
                           yFract="0.03682107"
                           z3="5.4577"
                           zFract="0.98936777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.71489"
                           xFract="0.80010727"
                           y3="1.36133"
                           yFract="0.23101494"
                           z3="1.45089"
                           zFract="0.26301625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96036"
                           xFract="0.50236709"
                           y3="0.05459"
                           yFract="0.00926381"
                           z3="2.88059"
                           zFract="0.5221912"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55484"
                           xFract="0.77294711"
                           y3="1.62415"
                           yFract="0.27561496"
                           z3="4.02586"
                           zFract="0.72980489"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95275"
                           xFract="0.50107569"
                           y3="2.77388"
                           yFract="0.47072181"
                           z3="0.04899"
                           zFract="0.00888087"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25681"
                           xFract="0.72237202"
                           y3="4.43643"
                           yFract="0.75285317"
                           z3="1.45855"
                           zFract="0.26440485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.82237"
                           xFract="0.47895047"
                           y3="2.94668"
                           yFract="0.50004562"
                           z3="2.6882"
                           zFract="0.48731488"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19577"
                           xFract="0.71201366"
                           y3="4.20391"
                           yFract="0.713395"
                           z3="3.9882"
                           zFract="0.72297791"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s3s4s6;s3s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s5s13;s2s4s6s8s12s13s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70552"
                           xFract="0.96821517"
                           y3="5.82336"
                           yFract="0.98821238"
                           z3="5.34598"
                           zFract="0.96911525"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17951"
                           xFract="0.20016046"
                           y3="1.30062"
                           yFract="0.22071258"
                           z3="1.31359"
                           zFract="0.23812661"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01311"
                           xFract="0.00222474"
                           y3="5.73798"
                           yFract="0.97372357"
                           z3="2.88332"
                           zFract="0.52268609"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35267"
                           xFract="0.22954536"
                           y3="1.5390"
                           yFract="0.26116518"
                           z3="4.2579"
                           zFract="0.77186892"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88185"
                           xFract="0.99813802"
                           y3="3.05504"
                           yFract="0.51843409"
                           z3="0.09538"
                           zFract="0.01729041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56177"
                           xFract="0.2650292"
                           y3="4.58466"
                           yFract="0.7780075"
                           z3="1.30804"
                           zFract="0.23712051"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13534"
                           xFract="0.02296692"
                           y3="3.13535"
                           yFract="0.53206254"
                           z3="2.6642"
                           zFract="0.48296418"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78508"
                           xFract="0.30292446"
                           y3="4.34961"
                           yFract="0.73812"
                           z3="4.25318"
                           zFract="0.77101329"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07017"
                           xFract="0.52100162"
                           y3="0.22299"
                           yFract="0.03784095"
                           z3="5.44941"
                           zFract="0.98786496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7161"
                           xFract="0.80031261"
                           y3="1.35765"
                           yFract="0.23039045"
                           z3="1.45836"
                           zFract="0.26437041"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95546"
                           xFract="0.50153557"
                           y3="0.06378"
                           yFract="0.01082334"
                           z3="2.87799"
                           zFract="0.52171987"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56333"
                           xFract="0.77438785"
                           y3="1.63137"
                           yFract="0.27684018"
                           z3="4.0236"
                           zFract="0.72939519"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95246"
                           xFract="0.50102647"
                           y3="2.76801"
                           yFract="0.46972568"
                           z3="0.05816"
                           zFract="0.0105432"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25386"
                           xFract="0.72187142"
                           y3="4.43868"
                           yFract="0.75323499"
                           z3="1.46362"
                           zFract="0.26532394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81682"
                           xFract="0.47800864"
                           y3="2.93111"
                           yFract="0.49740342"
                           z3="2.68236"
                           zFract="0.48625621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19955"
                           xFract="0.71265512"
                           y3="4.20336"
                           yFract="0.71330167"
                           z3="3.99572"
                           zFract="0.72434113"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s3s4s6;s3s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s5s13;s2s4s6s7s8s12s13s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70537"
                           xFract="0.96818972"
                           y3="5.82029"
                           yFract="0.98769141"
                           z3="5.34163"
                           zFract="0.96832669"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17194"
                           xFract="0.19887584"
                           y3="1.29446"
                           yFract="0.21966724"
                           z3="1.30828"
                           zFract="0.23716402"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00588"
                           xFract="0.00099782"
                           y3="5.72539"
                           yFract="0.97158707"
                           z3="2.8897"
                           zFract="0.52384265"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35033"
                           xFract="0.22914826"
                           y3="1.53756"
                           yFract="0.26092081"
                           z3="4.25343"
                           zFract="0.77105861"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87624"
                           xFract="0.99718601"
                           y3="3.06418"
                           yFract="0.51998513"
                           z3="0.09705"
                           zFract="0.01759315"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56748"
                           xFract="0.26599818"
                           y3="4.59061"
                           yFract="0.77901721"
                           z3="1.30059"
                           zFract="0.23576998"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14456"
                           xFract="0.02453154"
                           y3="3.14249"
                           yFract="0.53327418"
                           z3="2.66703"
                           zFract="0.4834772"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7832"
                           xFract="0.30260542"
                           y3="4.35119"
                           yFract="0.73838812"
                           z3="4.25385"
                           zFract="0.77113474"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08077"
                           xFract="0.52280042"
                           y3="0.2283"
                           yFract="0.03874205"
                           z3="5.44195"
                           zFract="0.98651262"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.71524"
                           xFract="0.80016667"
                           y3="1.35494"
                           yFract="0.22993057"
                           z3="1.46569"
                           zFract="0.26569919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95054"
                           xFract="0.50070065"
                           y3="0.07366"
                           yFract="0.01249995"
                           z3="2.87489"
                           zFract="0.52115791"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5712"
                           xFract="0.77572337"
                           y3="1.63839"
                           yFract="0.27803146"
                           z3="4.02136"
                           zFract="0.72898913"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95264"
                           xFract="0.50105702"
                           y3="2.7622"
                           yFract="0.46873974"
                           z3="0.06792"
                           zFract="0.01231249"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25146"
                           xFract="0.72146414"
                           y3="4.44106"
                           yFract="0.75363888"
                           z3="1.46756"
                           zFract="0.26603818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81099"
                           xFract="0.4770193"
                           y3="2.91427"
                           yFract="0.49454571"
                           z3="2.67572"
                           zFract="0.48505252"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20474"
                           xFract="0.71353585"
                           y3="4.2036"
                           yFract="0.7133424"
                           z3="4.00415"
                           zFract="0.72586931"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s3s4s6;s3s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s5s13;s2s4s6s7s8s12s13s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70547"
                           xFract="0.96820669"
                           y3="5.81603"
                           yFract="0.9869685"
                           z3="5.33762"
                           zFract="0.96759976"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16675"
                           xFract="0.19799511"
                           y3="1.28882"
                           yFract="0.21871014"
                           z3="1.30365"
                           zFract="0.2363247"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.89219"
                           xFract="0.99989269"
                           y3="5.71298"
                           yFract="0.96948112"
                           z3="2.89594"
                           zFract="0.52497383"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34796"
                           xFract="0.22874608"
                           y3="1.5360"
                           yFract="0.26065609"
                           z3="4.24832"
                           zFract="0.77013227"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87075"
                           xFract="0.99625437"
                           y3="3.07357"
                           yFract="0.5215786"
                           z3="0.09822"
                           zFract="0.01780525"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5731"
                           xFract="0.26695188"
                           y3="4.5964"
                           yFract="0.77999976"
                           z3="1.29321"
                           zFract="0.23443214"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1534"
                           xFract="0.02603167"
                           y3="3.14912"
                           yFract="0.53439928"
                           z3="2.67012"
                           zFract="0.48403735"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77956"
                           xFract="0.30198772"
                           y3="4.35331"
                           yFract="0.73874788"
                           z3="4.25471"
                           zFract="0.77129064"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09087"
                           xFract="0.52451437"
                           y3="0.23291"
                           yFract="0.03952435"
                           z3="5.43531"
                           zFract="0.98530893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.71246"
                           xFract="0.79969491"
                           y3="1.35316"
                           yFract="0.22962851"
                           z3="1.47283"
                           zFract="0.26699352"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94564"
                           xFract="0.49986913"
                           y3="0.08407"
                           yFract="0.01426651"
                           z3="2.8714"
                           zFract="0.52052524"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57845"
                           xFract="0.77695368"
                           y3="1.64518"
                           yFract="0.27918371"
                           z3="4.01914"
                           zFract="0.72858669"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95324"
                           xFract="0.50115884"
                           y3="2.75651"
                           yFract="0.46777416"
                           z3="0.0781"
                           zFract="0.01415791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24954"
                           xFract="0.72113832"
                           y3="4.44353"
                           yFract="0.75405803"
                           z3="1.47046"
                           zFract="0.26656389"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.80501"
                           xFract="0.47600451"
                           y3="2.89651"
                           yFract="0.49153187"
                           z3="2.6685"
                           zFract="0.48374368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21101"
                           xFract="0.71459986"
                           y3="4.20449"
                           yFract="0.71349343"
                           z3="4.01326"
                           zFract="0.72752077"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70578"
                           xFract="0.9682593"
                           y3="5.81073"
                           yFract="0.9860691"
                           z3="5.33402"
                           zFract="0.96694715"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16378"
                           xFract="0.19749111"
                           y3="1.2837"
                           yFract="0.21784129"
                           z3="1.29968"
                           zFract="0.23560502"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.88643"
                           xFract="0.99891523"
                           y3="5.7009"
                           yFract="0.96743117"
                           z3="2.90193"
                           zFract="0.5260597"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34555"
                           xFract="0.22833711"
                           y3="1.53435"
                           yFract="0.26037608"
                           z3="4.24272"
                           zFract="0.7691171"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86544"
                           xFract="0.99535327"
                           y3="3.08307"
                           yFract="0.52319073"
                           z3="0.09896"
                           zFract="0.01793939"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5786"
                           xFract="0.26788522"
                           y3="4.60198"
                           yFract="0.78094667"
                           z3="1.28598"
                           zFract="0.23312149"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1618"
                           xFract="0.02745713"
                           y3="3.1552"
                           yFract="0.53543104"
                           z3="2.67336"
                           zFract="0.4846247"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77445"
                           xFract="0.30112057"
                           y3="4.35587"
                           yFract="0.73918231"
                           z3="4.25572"
                           zFract="0.77147373"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10043"
                           xFract="0.52613668"
                           y3="0.23682"
                           yFract="0.04018787"
                           z3="5.42946"
                           zFract="0.98424844"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.70798"
                           xFract="0.79893466"
                           y3="1.35226"
                           yFract="0.22947578"
                           z3="1.47973"
                           zFract="0.26824435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94082"
                           xFract="0.49905119"
                           y3="0.09486"
                           yFract="0.01609755"
                           z3="2.86761"
                           zFract="0.51983819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58507"
                           xFract="0.77807708"
                           y3="1.65172"
                           yFract="0.28029353"
                           z3="4.01698"
                           zFract="0.72819513"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9542"
                           xFract="0.50132175"
                           y3="2.75101"
                           yFract="0.46684082"
                           z3="0.08853"
                           zFract="0.01604865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24804"
                           xFract="0.72088377"
                           y3="4.44604"
                           yFract="0.75448397"
                           z3="1.47241"
                           zFract="0.26691738"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79904"
                           xFract="0.47499141"
                           y3="2.87817"
                           yFract="0.48841961"
                           z3="2.6609"
                           zFract="0.48236596"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21799"
                           xFract="0.71578435"
                           y3="4.20589"
                           yFract="0.713731"
                           z3="4.02281"
                           zFract="0.72925198"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70624"
                           xFract="0.96833736"
                           y3="5.80454"
                           yFract="0.98501867"
                           z3="5.33088"
                           zFract="0.96637793"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16281"
                           xFract="0.1973265"
                           y3="1.27912"
                           yFract="0.21706407"
                           z3="1.29633"
                           zFract="0.23499773"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.88142"
                           xFract="0.99806505"
                           y3="5.68926"
                           yFract="0.96545588"
                           z3="2.90758"
                           zFract="0.52708393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34312"
                           xFract="0.22792474"
                           y3="1.53265"
                           yFract="0.2600876"
                           z3="4.23677"
                           zFract="0.76803849"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86039"
                           xFract="0.9944963"
                           y3="3.09254"
                           yFract="0.52479777"
                           z3="0.09934"
                           zFract="0.01800828"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58399"
                           xFract="0.26879989"
                           y3="4.60733"
                           yFract="0.78185456"
                           z3="1.27896"
                           zFract="0.23184891"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16974"
                           xFract="0.02880453"
                           y3="3.16073"
                           yFract="0.53636947"
                           z3="2.67668"
                           zFract="0.48522655"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76817"
                           xFract="0.30005486"
                           y3="4.35875"
                           yFract="0.73967104"
                           z3="4.25681"
                           zFract="0.77167133"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10941"
                           xFract="0.52766057"
                           y3="0.24005"
                           yFract="0.040736"
                           z3="5.42436"
                           zFract="0.98332392"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.70204"
                           xFract="0.79792665"
                           y3="1.35218"
                           yFract="0.2294622"
                           z3="1.48635"
                           zFract="0.26944441"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.93613"
                           xFract="0.49825531"
                           y3="0.10588"
                           yFract="0.01796762"
                           z3="2.86358"
                           zFract="0.51910764"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59109"
                           xFract="0.77909866"
                           y3="1.65797"
                           yFract="0.28135415"
                           z3="4.01489"
                           zFract="0.72781625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95544"
                           xFract="0.50153217"
                           y3="2.74574"
                           yFract="0.46594651"
                           z3="0.09905"
                           zFract="0.01795571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24687"
                           xFract="0.72068523"
                           y3="4.44856"
                           yFract="0.75491161"
                           z3="1.47352"
                           zFract="0.2671186"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79318"
                           xFract="0.47399698"
                           y3="2.85958"
                           yFract="0.48526493"
                           z3="2.65312"
                           zFract="0.48095561"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.22536"
                           xFract="0.71703502"
                           y3="4.20768"
                           yFract="0.71403476"
                           z3="4.0326"
                           zFract="0.73102671"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70685"
                           xFract="0.96844087"
                           y3="5.79764"
                           yFract="0.98384775"
                           z3="5.32827"
                           zFract="0.9659048"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16363"
                           xFract="0.19746565"
                           y3="1.27505"
                           yFract="0.2163734"
                           z3="1.29358"
                           zFract="0.23449921"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87718"
                           xFract="0.99734553"
                           y3="5.6782"
                           yFract="0.96357903"
                           z3="2.91278"
                           zFract="0.52802658"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34066"
                           xFract="0.22750728"
                           y3="1.53092"
                           yFract="0.25979402"
                           z3="4.2306"
                           zFract="0.76692"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85564"
                           xFract="0.99369023"
                           y3="3.10185"
                           yFract="0.52637765"
                           z3="0.09943"
                           zFract="0.0180246"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58925"
                           xFract="0.2696925"
                           y3="4.61243"
                           yFract="0.78272002"
                           z3="1.27223"
                           zFract="0.2306289"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17718"
                           xFract="0.03006709"
                           y3="3.16568"
                           yFract="0.53720948"
                           z3="2.67997"
                           zFract="0.48582295"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76101"
                           xFract="0.29883983"
                           y3="4.36186"
                           yFract="0.7401988"
                           z3="4.25792"
                           zFract="0.77187255"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11776"
                           xFract="0.52907755"
                           y3="0.24261"
                           yFract="0.04117043"
                           z3="5.41995"
                           zFract="0.98252448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.69489"
                           xFract="0.79671331"
                           y3="1.35286"
                           yFract="0.2295776"
                           z3="1.49262"
                           zFract="0.27058104"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.93161"
                           xFract="0.49748827"
                           y3="0.11698"
                           yFract="0.01985127"
                           z3="2.85941"
                           zFract="0.5183517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59651"
                           xFract="0.78001843"
                           y3="1.66393"
                           yFract="0.28236555"
                           z3="4.01289"
                           zFract="0.72745369"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95691"
                           xFract="0.50178163"
                           y3="2.74076"
                           yFract="0.46510141"
                           z3="0.10948"
                           zFract="0.01984645"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24597"
                           xFract="0.7205325"
                           y3="4.45105"
                           yFract="0.75533416"
                           z3="1.47391"
                           zFract="0.2671893"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78753"
                           xFract="0.47303819"
                           y3="2.84102"
                           yFract="0.48211533"
                           z3="2.64533"
                           zFract="0.47954344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23281"
                           xFract="0.71829927"
                           y3="4.20974"
                           yFract="0.71438434"
                           z3="4.04242"
                           zFract="0.73280687"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70757"
                           xFract="0.96856305"
                           y3="5.79021"
                           yFract="0.9825869"
                           z3="5.32626"
                           zFract="0.96554042"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16598"
                           xFract="0.19786444"
                           y3="1.2715"
                           yFract="0.21577097"
                           z3="1.29136"
                           zFract="0.23409677"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87368"
                           xFract="0.99675158"
                           y3="5.66781"
                           yFract="0.96181586"
                           z3="2.91745"
                           zFract="0.52887315"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33817"
                           xFract="0.22708474"
                           y3="1.52918"
                           yFract="0.25949874"
                           z3="4.22435"
                           zFract="0.765787"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85125"
                           xFract="0.99294526"
                           y3="3.11087"
                           yFract="0.52790833"
                           z3="0.09932"
                           zFract="0.01800466"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5944"
                           xFract="0.27056645"
                           y3="4.61724"
                           yFract="0.78353626"
                           z3="1.26583"
                           zFract="0.22946871"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18413"
                           xFract="0.03124649"
                           y3="3.17003"
                           yFract="0.53794766"
                           z3="2.68317"
                           zFract="0.48640305"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75324"
                           xFract="0.29752127"
                           y3="4.36511"
                           yFract="0.74075031"
                           z3="4.25901"
                           zFract="0.77207014"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12548"
                           xFract="0.53038762"
                           y3="0.24455"
                           yFract="0.04149964"
                           z3="5.41617"
                           zFract="0.98183924"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.68681"
                           xFract="0.79534215"
                           y3="1.35422"
                           yFract="0.22980839"
                           z3="1.49852"
                           zFract="0.27165058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92728"
                           xFract="0.49675348"
                           y3="0.1280"
                           yFract="0.02172134"
                           z3="2.85517"
                           zFract="0.51758308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60137"
                           xFract="0.78084316"
                           y3="1.66957"
                           yFract="0.28332264"
                           z3="4.01101"
                           zFract="0.72711289"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95854"
                           xFract="0.50205824"
                           y3="2.73612"
                           yFract="0.46431402"
                           z3="0.11968"
                           zFract="0.0216955"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24526"
                           xFract="0.72041201"
                           y3="4.45346"
                           yFract="0.75574313"
                           z3="1.4737"
                           zFract="0.26715123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78218"
                           xFract="0.4721303"
                           y3="2.82275"
                           yFract="0.47901495"
                           z3="2.63768"
                           zFract="0.47815666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24006"
                           xFract="0.71952958"
                           y3="4.21196"
                           yFract="0.71476107"
                           z3="4.05213"
                           zFract="0.73456709"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70839"
                           xFract="0.96870221"
                           y3="5.78242"
                           yFract="0.98126495"
                           z3="5.32488"
                           zFract="0.96529026"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16961"
                           xFract="0.19848045"
                           y3="1.26843"
                           yFract="0.21525"
                           z3="1.28965"
                           zFract="0.23378679"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8709"
                           xFract="0.99627982"
                           y3="5.65819"
                           yFract="0.96018337"
                           z3="2.92151"
                           zFract="0.52960915"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33566"
                           xFract="0.22665879"
                           y3="1.52745"
                           yFract="0.25920517"
                           z3="4.21812"
                           zFract="0.76465763"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84726"
                           xFract="0.99226816"
                           y3="3.11951"
                           yFract="0.52937452"
                           z3="0.09906"
                           zFract="0.01795752"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59941"
                           xFract="0.27141663"
                           y3="4.62176"
                           yFract="0.7843033"
                           z3="1.2598"
                           zFract="0.2283756"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19056"
                           xFract="0.03233765"
                           y3="3.1738"
                           yFract="0.53858742"
                           z3="2.6862"
                           zFract="0.48695232"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7451"
                           xFract="0.29613993"
                           y3="4.36842"
                           yFract="0.74131202"
                           z3="4.26004"
                           zFract="0.77225686"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13254"
                           xFract="0.53158569"
                           y3="0.24588"
                           yFract="0.04172534"
                           z3="5.41294"
                           zFract="0.98125371"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.67803"
                           xFract="0.7938522"
                           y3="1.35619"
                           yFract="0.23014269"
                           z3="1.50401"
                           zFract="0.27264581"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92317"
                           xFract="0.49605602"
                           y3="0.13882"
                           yFract="0.02355747"
                           z3="2.85094"
                           zFract="0.51681627"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6057"
                           xFract="0.78157795"
                           y3="1.67487"
                           yFract="0.28422204"
                           z3="4.00927"
                           zFract="0.72679746"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96029"
                           xFract="0.50235521"
                           y3="2.73183"
                           yFract="0.46358601"
                           z3="0.1295"
                           zFract="0.02347566"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24469"
                           xFract="0.72031529"
                           y3="4.45577"
                           yFract="0.75613513"
                           z3="1.47299"
                           zFract="0.26702252"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77719"
                           xFract="0.47128351"
                           y3="2.8050"
                           yFract="0.47600281"
                           z3="2.63032"
                           zFract="0.47682244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24689"
                           xFract="0.72068862"
                           y3="4.21424"
                           yFract="0.71514798"
                           z3="4.06158"
                           zFract="0.73628018"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70929"
                           xFract="0.96885494"
                           y3="5.77445"
                           yFract="0.97991245"
                           z3="5.32417"
                           zFract="0.96516155"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17428"
                           xFract="0.19927293"
                           y3="1.26583"
                           yFract="0.21480878"
                           z3="1.28837"
                           zFract="0.23355475"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86882"
                           xFract="0.99592685"
                           y3="5.64942"
                           yFract="0.95869512"
                           z3="2.92491"
                           zFract="0.53022549"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33313"
                           xFract="0.22622946"
                           y3="1.52574"
                           yFract="0.25891498"
                           z3="4.21203"
                           zFract="0.76355364"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84371"
                           xFract="0.99166574"
                           y3="3.12765"
                           yFract="0.53075586"
                           z3="0.09873"
                           zFract="0.0178977"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60431"
                           xFract="0.27224815"
                           y3="4.62595"
                           yFract="0.78501433"
                           z3="1.25419"
                           zFract="0.22735862"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19648"
                           xFract="0.03334226"
                           y3="3.17697"
                           yFract="0.53912537"
                           z3="2.6890"
                           zFract="0.48745991"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73681"
                           xFract="0.29473313"
                           y3="4.37172"
                           yFract="0.74187202"
                           z3="4.26096"
                           zFract="0.77242364"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13896"
                           xFract="0.53267515"
                           y3="0.24665"
                           yFract="0.041856"
                           z3="5.41022"
                           zFract="0.98076063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.66882"
                           xFract="0.79228929"
                           y3="1.35868"
                           yFract="0.23056524"
                           z3="1.50905"
                           zFract="0.27355945"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9193"
                           xFract="0.49539929"
                           y3="0.14931"
                           yFract="0.0253376"
                           z3="2.84676"
                           zFract="0.51605852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60952"
                           xFract="0.7822262"
                           y3="1.67982"
                           yFract="0.28506205"
                           z3="4.00769"
                           zFract="0.72651104"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9621"
                           xFract="0.50266236"
                           y3="2.72793"
                           yFract="0.46292419"
                           z3="0.13884"
                           zFract="0.02516881"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2442"
                           xFract="0.72023213"
                           y3="4.45797"
                           yFract="0.75650847"
                           z3="1.4719"
                           zFract="0.26682493"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77258"
                           xFract="0.4705012"
                           y3="2.78796"
                           yFract="0.47311116"
                           z3="2.62335"
                           zFract="0.47555892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25309"
                           xFract="0.72174075"
                           y3="4.21653"
                           yFract="0.71553659"
                           z3="4.07066"
                           zFract="0.7379262"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71028"
                           xFract="0.96902294"
                           y3="5.76643"
                           yFract="0.97855148"
                           z3="5.32415"
                           zFract="0.96515793"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17974"
                           xFract="0.20019949"
                           y3="1.26367"
                           yFract="0.21444224"
                           z3="1.28747"
                           zFract="0.2333916"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86738"
                           xFract="0.99568249"
                           y3="5.64156"
                           yFract="0.95736129"
                           z3="2.9276"
                           zFract="0.53071314"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33056"
                           xFract="0.22579333"
                           y3="1.52405"
                           yFract="0.25862819"
                           z3="4.20616"
                           zFract="0.76248954"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84062"
                           xFract="0.99114137"
                           y3="3.13523"
                           yFract="0.53204217"
                           z3="0.0984"
                           zFract="0.01783788"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6091"
                           xFract="0.27306101"
                           y3="4.62982"
                           yFract="0.78567107"
                           z3="1.24902"
                           zFract="0.22642141"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20189"
                           xFract="0.03426032"
                           y3="3.17956"
                           yFract="0.53956488"
                           z3="2.69152"
                           zFract="0.48791673"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72854"
                           xFract="0.29332973"
                           y3="4.37497"
                           yFract="0.74242354"
                           z3="4.26175"
                           zFract="0.77256685"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14474"
                           xFract="0.533656"
                           y3="0.2469"
                           yFract="0.04189843"
                           z3="5.40791"
                           zFract="0.98034188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.6594"
                           xFract="0.79069073"
                           y3="1.36163"
                           yFract="0.23106585"
                           z3="1.51364"
                           zFract="0.27439153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91567"
                           xFract="0.49478329"
                           y3="0.15938"
                           yFract="0.02704646"
                           z3="2.84269"
                           zFract="0.51532071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61289"
                           xFract="0.78279808"
                           y3="1.68441"
                           yFract="0.28584096"
                           z3="4.00629"
                           zFract="0.72625725"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96393"
                           xFract="0.50297291"
                           y3="2.72443"
                           yFract="0.46233025"
                           z3="0.14758"
                           zFract="0.02675319"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24374"
                           xFract="0.72015407"
                           y3="4.46003"
                           yFract="0.75685805"
                           z3="1.47052"
                           zFract="0.26657476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76839"
                           xFract="0.46979017"
                           y3="2.77177"
                           yFract="0.47036375"
                           z3="2.61685"
                           zFract="0.47438061"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25852"
                           xFract="0.72266221"
                           y3="4.21875"
                           yFract="0.71591332"
                           z3="4.07928"
                           zFract="0.73948882"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71136"
                           xFract="0.96920621"
                           y3="5.75849"
                           yFract="0.97720408"
                           z3="5.32485"
                           zFract="0.96528482"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18579"
                           xFract="0.20122616"
                           y3="1.26192"
                           yFract="0.21414526"
                           z3="1.28688"
                           zFract="0.23328464"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86654"
                           xFract="0.99553994"
                           y3="5.63463"
                           yFract="0.95618528"
                           z3="2.92957"
                           zFract="0.53107026"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32795"
                           xFract="0.22535042"
                           y3="1.52238"
                           yFract="0.2583448"
                           z3="4.20058"
                           zFract="0.761478"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83801"
                           xFract="0.99069846"
                           y3="3.14219"
                           yFract="0.53322327"
                           z3="0.09811"
                           zFract="0.01778531"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61378"
                           xFract="0.27385519"
                           y3="4.63336"
                           yFract="0.7862718"
                           z3="1.2443"
                           zFract="0.22556577"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2068"
                           xFract="0.03509354"
                           y3="3.18158"
                           yFract="0.53990767"
                           z3="2.6937"
                           zFract="0.48831192"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72045"
                           xFract="0.29195688"
                           y3="4.37812"
                           yFract="0.74295809"
                           z3="4.26238"
                           zFract="0.77268105"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14991"
                           xFract="0.53453334"
                           y3="0.24667"
                           yFract="0.0418594"
                           z3="5.40596"
                           zFract="0.97998838"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64996"
                           xFract="0.78908878"
                           y3="1.36497"
                           yFract="0.23163264"
                           z3="1.51775"
                           zFract="0.27513658"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9123"
                           xFract="0.4942114"
                           y3="0.16894"
                           yFract="0.02866878"
                           z3="2.83876"
                           zFract="0.51460829"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61584"
                           xFract="0.78329869"
                           y3="1.68864"
                           yFract="0.28655878"
                           z3="4.00508"
                           zFract="0.7260379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96575"
                           xFract="0.50328176"
                           y3="2.72133"
                           yFract="0.46180418"
                           z3="0.15565"
                           zFract="0.02821612"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24327"
                           xFract="0.72007431"
                           y3="4.46196"
                           yFract="0.75718556"
                           z3="1.46894"
                           zFract="0.26628834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76462"
                           xFract="0.46915041"
                           y3="2.75654"
                           yFract="0.46777925"
                           z3="2.6109"
                           zFract="0.473302"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26306"
                           xFract="0.72343264"
                           y3="4.22087"
                           yFract="0.71627308"
                           z3="4.08738"
                           zFract="0.74095719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71251"
                           xFract="0.96940136"
                           y3="5.75076"
                           yFract="0.97589231"
                           z3="5.32627"
                           zFract="0.96554224"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19224"
                           xFract="0.20232071"
                           y3="1.26055"
                           yFract="0.21391278"
                           z3="1.28655"
                           zFract="0.23322482"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86624"
                           xFract="0.99548903"
                           y3="5.62866"
                           yFract="0.95517219"
                           z3="2.93079"
                           zFract="0.53129142"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32529"
                           xFract="0.22489903"
                           y3="1.52071"
                           yFract="0.2580614"
                           z3="4.19537"
                           zFract="0.76053353"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83591"
                           xFract="0.99034209"
                           y3="3.14849"
                           yFract="0.53429237"
                           z3="0.09792"
                           zFract="0.01775086"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61838"
                           xFract="0.2746358"
                           y3="4.63655"
                           yFract="0.78681313"
                           z3="1.24005"
                           zFract="0.22479534"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21123"
                           xFract="0.0358453"
                           y3="3.18305"
                           yFract="0.54015713"
                           z3="2.69552"
                           zFract="0.48864185"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71266"
                           xFract="0.29063493"
                           y3="4.38117"
                           yFract="0.74347566"
                           z3="4.26285"
                           zFract="0.77276626"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15448"
                           xFract="0.53530886"
                           y3="0.24601"
                           yFract="0.0417474"
                           z3="5.40431"
                           zFract="0.97968927"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64069"
                           xFract="0.78751568"
                           y3="1.36865"
                           yFract="0.23225713"
                           z3="1.5214"
                           zFract="0.27579825"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90919"
                           xFract="0.49368364"
                           y3="0.17792"
                           yFract="0.03019266"
                           z3="2.83503"
                           zFract="0.51393212"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61841"
                           xFract="0.78373481"
                           y3="1.6925"
                           yFract="0.28721382"
                           z3="4.00409"
                           zFract="0.72585844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96753"
                           xFract="0.50358382"
                           y3="2.71865"
                           yFract="0.46134939"
                           z3="0.16299"
                           zFract="0.02954671"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24276"
                           xFract="0.71998777"
                           y3="4.46374"
                           yFract="0.75748763"
                           z3="1.46723"
                           zFract="0.26597836"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76127"
                           xFract="0.46858192"
                           y3="2.74234"
                           yFract="0.46536954"
                           z3="2.60553"
                           zFract="0.47232853"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26663"
                           xFract="0.72403846"
                           y3="4.22284"
                           yFract="0.71660738"
                           z3="4.09491"
                           zFract="0.74232222"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71374"
                           xFract="0.96961009"
                           y3="5.74333"
                           yFract="0.97463145"
                           z3="5.32842"
                           zFract="0.96593199"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19894"
                           xFract="0.20345769"
                           y3="1.25953"
                           yFract="0.21373969"
                           z3="1.28641"
                           zFract="0.23319944"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86644"
                           xFract="0.99552297"
                           y3="5.62365"
                           yFract="0.954322"
                           z3="2.93127"
                           zFract="0.53137843"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32257"
                           xFract="0.22443745"
                           y3="1.51905"
                           yFract="0.2577797"
                           z3="4.19056"
                           zFract="0.75966158"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83431"
                           xFract="0.99007058"
                           y3="3.15408"
                           yFract="0.53524098"
                           z3="0.09787"
                           zFract="0.0177418"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62291"
                           xFract="0.27540454"
                           y3="4.63939"
                           yFract="0.78729507"
                           z3="1.23628"
                           zFract="0.22411191"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21519"
                           xFract="0.03651731"
                           y3="3.1840"
                           yFract="0.54031834"
                           z3="2.69696"
                           zFract="0.48890289"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70525"
                           xFract="0.28937747"
                           y3="4.38407"
                           yFract="0.74396779"
                           z3="4.26314"
                           zFract="0.77281883"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1585"
                           xFract="0.53599104"
                           y3="0.24495"
                           yFract="0.04156752"
                           z3="5.40288"
                           zFract="0.97943004"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.63172"
                           xFract="0.78599349"
                           y3="1.37262"
                           yFract="0.23293083"
                           z3="1.52456"
                           zFract="0.2763711"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90632"
                           xFract="0.49319661"
                           y3="0.18626"
                           yFract="0.03160794"
                           z3="2.83151"
                           zFract="0.51329401"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62063"
                           xFract="0.78411154"
                           y3="1.69601"
                           yFract="0.28780946"
                           z3="4.00333"
                           zFract="0.72572066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96923"
                           xFract="0.50387231"
                           y3="2.71638"
                           yFract="0.46096418"
                           z3="0.16954"
                           zFract="0.03073408"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24218"
                           xFract="0.71988934"
                           y3="4.46538"
                           yFract="0.75776593"
                           z3="1.46546"
                           zFract="0.26565749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75833"
                           xFract="0.46808301"
                           y3="2.72925"
                           yFract="0.46314819"
                           z3="2.6008"
                           zFract="0.47147108"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26916"
                           xFract="0.72446779"
                           y3="4.22464"
                           yFract="0.71691284"
                           z3="4.10183"
                           zFract="0.74357667"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71506"
                           xFract="0.96983409"
                           y3="5.73626"
                           yFract="0.97343169"
                           z3="5.33128"
                           zFract="0.96645045"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20574"
                           xFract="0.20461163"
                           y3="1.25882"
                           yFract="0.2136192"
                           z3="1.28641"
                           zFract="0.23319944"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86708"
                           xFract="0.99563158"
                           y3="5.61961"
                           yFract="0.95363642"
                           z3="2.93101"
                           zFract="0.5313313"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31977"
                           xFract="0.22396229"
                           y3="1.51738"
                           yFract="0.25749631"
                           z3="4.1862"
                           zFract="0.7588712"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83322"
                           xFract="0.9898856"
                           y3="3.15897"
                           yFract="0.5360708"
                           z3="0.09798"
                           zFract="0.01776174"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62739"
                           xFract="0.27616478"
                           y3="4.64188"
                           yFract="0.78771762"
                           z3="1.23298"
                           zFract="0.22351369"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2187"
                           xFract="0.03711295"
                           y3="3.18445"
                           yFract="0.54039471"
                           z3="2.69799"
                           zFract="0.48908961"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69832"
                           xFract="0.28820146"
                           y3="4.38684"
                           yFract="0.74443785"
                           z3="4.26324"
                           zFract="0.77283695"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16197"
                           xFract="0.5365799"
                           y3="0.24354"
                           yFract="0.04132824"
                           z3="5.40163"
                           zFract="0.97920344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.62316"
                           xFract="0.78454088"
                           y3="1.37684"
                           yFract="0.23364696"
                           z3="1.52725"
                           zFract="0.27685874"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90369"
                           xFract="0.4927503"
                           y3="0.19391"
                           yFract="0.03290613"
                           z3="2.82823"
                           zFract="0.51269942"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62255"
                           xFract="0.78443736"
                           y3="1.69915"
                           yFract="0.28834231"
                           z3="4.0028"
                           zFract="0.72562459"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97084"
                           xFract="0.50414552"
                           y3="2.7145"
                           yFract="0.46064515"
                           z3="0.17526"
                           zFract="0.031771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24152"
                           xFract="0.71977734"
                           y3="4.46687"
                           yFract="0.75801878"
                           z3="1.46369"
                           zFract="0.26533663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75578"
                           xFract="0.46765028"
                           y3="2.71728"
                           yFract="0.46111691"
                           z3="2.59673"
                           zFract="0.47073327"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.27062"
                           xFract="0.72471555"
                           y3="4.22627"
                           yFract="0.71718945"
                           z3="4.10813"
                           zFract="0.74471873"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71647"
                           xFract="0.97007337"
                           y3="5.72963"
                           yFract="0.97230659"
                           z3="5.33486"
                           zFract="0.96709943"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21255"
                           xFract="0.20576728"
                           y3="1.25841"
                           yFract="0.21354963"
                           z3="1.28651"
                           zFract="0.23321757"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86813"
                           xFract="0.99580976"
                           y3="5.61651"
                           yFract="0.95311036"
                           z3="2.93002"
                           zFract="0.53115183"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31687"
                           xFract="0.22347017"
                           y3="1.51569"
                           yFract="0.25720952"
                           z3="4.18231"
                           zFract="0.75816602"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83264"
                           xFract="0.98978718"
                           y3="3.16311"
                           yFract="0.53677335"
                           z3="0.0983"
                           zFract="0.01781975"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63184"
                           xFract="0.27691994"
                           y3="4.64402"
                           yFract="0.78808078"
                           z3="1.23015"
                           zFract="0.22300067"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22177"
                           xFract="0.03763392"
                           y3="3.18441"
                           yFract="0.54038792"
                           z3="2.69859"
                           zFract="0.48919837"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69189"
                           xFract="0.2871103"
                           y3="4.38945"
                           yFract="0.74488076"
                           z3="4.26314"
                           zFract="0.77281883"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16494"
                           xFract="0.5370839"
                           y3="0.2418"
                           yFract="0.04103297"
                           z3="5.40051"
                           zFract="0.97900041"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.61511"
                           xFract="0.78317481"
                           y3="1.3813"
                           yFract="0.23440381"
                           z3="1.52947"
                           zFract="0.27726118"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9013"
                           xFract="0.49234473"
                           y3="0.20086"
                           yFract="0.03408553"
                           z3="2.82522"
                           zFract="0.51215377"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62418"
                           xFract="0.78471397"
                           y3="1.70194"
                           yFract="0.28881577"
                           z3="4.00253"
                           zFract="0.72557564"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97234"
                           xFract="0.50440007"
                           y3="2.71303"
                           yFract="0.46039569"
                           z3="0.18012"
                           zFract="0.03265202"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24075"
                           xFract="0.71964668"
                           y3="4.46822"
                           yFract="0.75824787"
                           z3="1.46197"
                           zFract="0.26502483"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75361"
                           xFract="0.46728203"
                           y3="2.70649"
                           yFract="0.45928586"
                           z3="2.59335"
                           zFract="0.47012055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.27101"
                           xFract="0.72478174"
                           y3="4.22771"
                           yFract="0.71743381"
                           z3="4.11378"
                           zFract="0.74574296"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71797"
                           xFract="0.97032791"
                           y3="5.72348"
                           yFract="0.97126295"
                           z3="5.33913"
                           zFract="0.96787349"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21927"
                           xFract="0.20690765"
                           y3="1.25826"
                           yFract="0.21352417"
                           z3="1.28664"
                           zFract="0.23324114"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86953"
                           xFract="0.99604734"
                           y3="5.61434"
                           yFract="0.95274211"
                           z3="2.92831"
                           zFract="0.53084184"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31388"
                           xFract="0.22296277"
                           y3="1.51397"
                           yFract="0.25691764"
                           z3="4.17892"
                           zFract="0.75755149"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83258"
                           xFract="0.989777"
                           y3="3.16651"
                           yFract="0.53735033"
                           z3="0.09883"
                           zFract="0.01791583"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63629"
                           xFract="0.27767509"
                           y3="4.64581"
                           yFract="0.78838454"
                           z3="1.2278"
                           zFract="0.22257466"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22441"
                           xFract="0.03808192"
                           y3="3.18392"
                           yFract="0.54030477"
                           z3="2.69875"
                           zFract="0.48922738"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68602"
                           xFract="0.28611417"
                           y3="4.39191"
                           yFract="0.74529822"
                           z3="4.26283"
                           zFract="0.77276263"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16743"
                           xFract="0.53750645"
                           y3="0.23978"
                           yFract="0.04069018"
                           z3="5.39947"
                           zFract="0.97881188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60764"
                           xFract="0.78190716"
                           y3="1.38596"
                           yFract="0.2351946"
                           z3="1.53121"
                           zFract="0.2775766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89916"
                           xFract="0.49198157"
                           y3="0.20704"
                           yFract="0.03513427"
                           z3="2.82249"
                           zFract="0.51165887"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62556"
                           xFract="0.78494815"
                           y3="1.70438"
                           yFract="0.28922983"
                           z3="4.00251"
                           zFract="0.72557202"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97371"
                           xFract="0.50463256"
                           y3="2.71195"
                           yFract="0.46021242"
                           z3="0.1841"
                           zFract="0.03337351"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23986"
                           xFract="0.71949564"
                           y3="4.46942"
                           yFract="0.75845151"
                           z3="1.46034"
                           zFract="0.26472934"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75179"
                           xFract="0.46697318"
                           y3="2.69688"
                           yFract="0.45765507"
                           z3="2.59068"
                           zFract="0.46963653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2703"
                           xFract="0.72466125"
                           y3="4.22896"
                           yFract="0.71764594"
                           z3="4.11879"
                           zFract="0.74665117"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71956"
                           xFract="0.97059773"
                           y3="5.71784"
                           yFract="0.97030585"
                           z3="5.34411"
                           zFract="0.96877626"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22583"
                           xFract="0.20802087"
                           y3="1.25835"
                           yFract="0.21353944"
                           z3="1.28678"
                           zFract="0.23326651"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87125"
                           xFract="0.99633922"
                           y3="5.61309"
                           yFract="0.95252999"
                           z3="2.92589"
                           zFract="0.53040315"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31076"
                           xFract="0.22243331"
                           y3="1.51219"
                           yFract="0.25661558"
                           z3="4.17604"
                           zFract="0.7570294"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83304"
                           xFract="0.98985506"
                           y3="3.16917"
                           yFract="0.53780172"
                           z3="0.0996"
                           zFract="0.01805541"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64076"
                           xFract="0.27843364"
                           y3="4.64725"
                           yFract="0.7886289"
                           z3="1.22591"
                           zFract="0.22223205"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22663"
                           xFract="0.03845865"
                           y3="3.18299"
                           yFract="0.54014695"
                           z3="2.69847"
                           zFract="0.48917662"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6807"
                           xFract="0.28521138"
                           y3="4.39423"
                           yFract="0.74569192"
                           z3="4.26232"
                           zFract="0.77267018"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16946"
                           xFract="0.53785093"
                           y3="0.23748"
                           yFract="0.04029987"
                           z3="5.39848"
                           zFract="0.97863241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60082"
                           xFract="0.78074982"
                           y3="1.39082"
                           yFract="0.23601933"
                           z3="1.53248"
                           zFract="0.27780683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89725"
                           xFract="0.49165745"
                           y3="0.21245"
                           yFract="0.03605233"
                           z3="2.82007"
                           zFract="0.51122018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62671"
                           xFract="0.7851433"
                           y3="1.70648"
                           yFract="0.2895862"
                           z3="4.00277"
                           zFract="0.72561915"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97495"
                           xFract="0.50484298"
                           y3="2.71125"
                           yFract="0.46009363"
                           z3="0.18717"
                           zFract="0.03393004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23885"
                           xFract="0.71932425"
                           y3="4.47048"
                           yFract="0.75863139"
                           z3="1.45883"
                           zFract="0.26445561"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75031"
                           xFract="0.46672203"
                           y3="2.68848"
                           yFract="0.4562296"
                           z3="2.58875"
                           zFract="0.46928666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26852"
                           xFract="0.72435919"
                           y3="4.23004"
                           yFract="0.71782921"
                           z3="4.12315"
                           zFract="0.74744154"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72125"
                           xFract="0.97088452"
                           y3="5.71273"
                           yFract="0.9694387"
                           z3="5.34978"
                           zFract="0.96980411"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23219"
                           xFract="0.20910014"
                           y3="1.25865"
                           yFract="0.21359035"
                           z3="1.28687"
                           zFract="0.23328283"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87324"
                           xFract="0.99667692"
                           y3="5.61274"
                           yFract="0.9524706"
                           z3="2.92278"
                           zFract="0.52983937"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30751"
                           xFract="0.2218818"
                           y3="1.51034"
                           yFract="0.25630164"
                           z3="4.1737"
                           zFract="0.75660521"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83401"
                           xFract="0.99001967"
                           y3="3.17108"
                           yFract="0.53812585"
                           z3="0.10061"
                           zFract="0.01823851"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64528"
                           xFract="0.27920068"
                           y3="4.64833"
                           yFract="0.78881217"
                           z3="1.22449"
                           zFract="0.22197463"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22844"
                           xFract="0.0387658"
                           y3="3.18163"
                           yFract="0.53991616"
                           z3="2.69773"
                           zFract="0.48904247"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67595"
                           xFract="0.28440532"
                           y3="4.39639"
                           yFract="0.74605847"
                           z3="4.26159"
                           zFract="0.77253784"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17105"
                           xFract="0.53812075"
                           y3="0.23494"
                           yFract="0.03986884"
                           z3="5.3975"
                           zFract="0.97845476"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59469"
                           xFract="0.77970958"
                           y3="1.39589"
                           yFract="0.2368797"
                           z3="1.53327"
                           zFract="0.27795004"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89559"
                           xFract="0.49137575"
                           y3="0.21704"
                           yFract="0.03683125"
                           z3="2.81797"
                           zFract="0.51083949"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62765"
                           xFract="0.78530282"
                           y3="1.70822"
                           yFract="0.28988147"
                           z3="4.00332"
                           zFract="0.72571885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97603"
                           xFract="0.50502626"
                           y3="2.71094"
                           yFract="0.46004102"
                           z3="0.18931"
                           zFract="0.03431798"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23769"
                           xFract="0.7191274"
                           y3="4.47139"
                           yFract="0.75878582"
                           z3="1.45748"
                           zFract="0.26421088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74915"
                           xFract="0.46652518"
                           y3="2.68131"
                           yFract="0.45501287"
                           z3="2.58758"
                           zFract="0.46907456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26566"
                           xFract="0.72387385"
                           y3="4.23094"
                           yFract="0.71798194"
                           z3="4.12684"
                           zFract="0.74811046"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72303"
                           xFract="0.97118659"
                           y3="5.70816"
                           yFract="0.96866318"
                           z3="5.35614"
                           zFract="0.97095705"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2383"
                           xFract="0.210137"
                           y3="1.25916"
                           yFract="0.2136769"
                           z3="1.28688"
                           zFract="0.23328464"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87548"
                           xFract="0.99705704"
                           y3="5.61328"
                           yFract="0.95256223"
                           z3="2.91899"
                           zFract="0.52915232"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30411"
                           xFract="0.22130482"
                           y3="1.50841"
                           yFract="0.25597412"
                           z3="4.1719"
                           zFract="0.75627891"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83549"
                           xFract="0.99027082"
                           y3="3.17223"
                           yFract="0.538321"
                           z3="0.10187"
                           zFract="0.01846692"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64988"
                           xFract="0.27998129"
                           y3="4.64905"
                           yFract="0.78893436"
                           z3="1.22353"
                           zFract="0.2218006"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22984"
                           xFract="0.03900338"
                           y3="3.17988"
                           yFract="0.53961919"
                           z3="2.69652"
                           zFract="0.48882313"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67178"
                           xFract="0.28369768"
                           y3="4.39842"
                           yFract="0.74640295"
                           z3="4.26062"
                           zFract="0.772362"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17222"
                           xFract="0.5383193"
                           y3="0.23218"
                           yFract="0.03940048"
                           z3="5.39651"
                           zFract="0.97827529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58929"
                           xFract="0.77879321"
                           y3="1.40116"
                           yFract="0.23777401"
                           z3="1.53358"
                           zFract="0.27800623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89417"
                           xFract="0.49113478"
                           y3="0.22081"
                           yFract="0.03747101"
                           z3="2.81621"
                           zFract="0.51052044"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6284"
                           xFract="0.78543009"
                           y3="1.70961"
                           yFract="0.29011735"
                           z3="4.00417"
                           zFract="0.72587294"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97695"
                           xFract="0.50518238"
                           y3="2.71101"
                           yFract="0.4600529"
                           z3="0.1905"
                           zFract="0.0345337"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23638"
                           xFract="0.7189051"
                           y3="4.47214"
                           yFract="0.75891309"
                           z3="1.45632"
                           zFract="0.2640006"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74831"
                           xFract="0.46638263"
                           y3="2.6754"
                           yFract="0.45400995"
                           z3="2.58719"
                           zFract="0.46900387"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26175"
                           xFract="0.72321033"
                           y3="4.23168"
                           yFract="0.71810751"
                           z3="4.12988"
                           zFract="0.74866155"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72491"
                           xFract="0.97150562"
                           y3="5.70413"
                           yFract="0.96797929"
                           z3="5.36319"
                           zFract="0.97223507"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24413"
                           xFract="0.21112634"
                           y3="1.25988"
                           yFract="0.21379908"
                           z3="1.28678"
                           zFract="0.23326651"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87794"
                           xFract="0.9974745"
                           y3="5.6147"
                           yFract="0.9528032"
                           z3="2.91452"
                           zFract="0.528342"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30053"
                           xFract="0.2206973"
                           y3="1.50638"
                           yFract="0.25562963"
                           z3="4.17068"
                           zFract="0.75605775"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83751"
                           xFract="0.99061361"
                           y3="3.17264"
                           yFract="0.53839057"
                           z3="0.1034"
                           zFract="0.01874427"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65458"
                           xFract="0.28077887"
                           y3="4.64938"
                           yFract="0.78899036"
                           z3="1.22306"
                           zFract="0.2217154"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23083"
                           xFract="0.03917138"
                           y3="3.17773"
                           yFract="0.53925434"
                           z3="2.69484"
                           zFract="0.48851858"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66818"
                           xFract="0.28308676"
                           y3="4.40031"
                           yFract="0.74672368"
                           z3="4.2594"
                           zFract="0.77214084"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17299"
                           xFract="0.53844997"
                           y3="0.22921"
                           yFract="0.03889647"
                           z3="5.39547"
                           zFract="0.97808676"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58465"
                           xFract="0.77800581"
                           y3="1.40663"
                           yFract="0.23870226"
                           z3="1.5334"
                           zFract="0.2779736"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89301"
                           xFract="0.49093793"
                           y3="0.22372"
                           yFract="0.03796483"
                           z3="2.8148"
                           zFract="0.51026484"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62897"
                           xFract="0.78552682"
                           y3="1.71065"
                           yFract="0.29029384"
                           z3="4.00534"
                           zFract="0.72608504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97769"
                           xFract="0.50530795"
                           y3="2.71146"
                           yFract="0.46012926"
                           z3="0.1907"
                           zFract="0.03456995"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23492"
                           xFract="0.71865734"
                           y3="4.47273"
                           yFract="0.75901321"
                           z3="1.45536"
                           zFract="0.26382657"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74776"
                           xFract="0.4662893"
                           y3="2.67077"
                           yFract="0.45322425"
                           z3="2.58762"
                           zFract="0.46908182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2568"
                           xFract="0.72237033"
                           y3="4.23228"
                           yFract="0.71820933"
                           z3="4.13225"
                           zFract="0.74909119"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72686"
                           xFract="0.97183653"
                           y3="5.70064"
                           yFract="0.96738705"
                           z3="5.37092"
                           zFract="0.97363636"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24968"
                           xFract="0.21206816"
                           y3="1.26079"
                           yFract="0.21395351"
                           z3="1.28653"
                           zFract="0.23322119"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8806"
                           xFract="0.99792589"
                           y3="5.61698"
                           yFract="0.95319012"
                           z3="2.90938"
                           zFract="0.52741023"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29676"
                           xFract="0.22005754"
                           y3="1.50423"
                           yFract="0.25526478"
                           z3="4.17004"
                           zFract="0.75594173"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84006"
                           xFract="0.99104634"
                           y3="3.17229"
                           yFract="0.53833118"
                           z3="0.10518"
                           zFract="0.01906695"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65941"
                           xFract="0.28159851"
                           y3="4.64931"
                           yFract="0.78897848"
                           z3="1.22307"
                           zFract="0.22171721"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23139"
                           xFract="0.03926641"
                           y3="3.1752"
                           yFract="0.538825"
                           z3="2.69267"
                           zFract="0.4881252"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66514"
                           xFract="0.28257088"
                           y3="4.40208"
                           yFract="0.74702405"
                           z3="4.25792"
                           zFract="0.77187255"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17334"
                           xFract="0.53850936"
                           y3="0.22604"
                           yFract="0.03835853"
                           z3="5.39438"
                           zFract="0.97788917"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58081"
                           xFract="0.77735417"
                           y3="1.41233"
                           yFract="0.23966954"
                           z3="1.53272"
                           zFract="0.27785033"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89211"
                           xFract="0.4907852"
                           y3="0.22575"
                           yFract="0.03830932"
                           z3="2.81378"
                           zFract="0.51007993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62936"
                           xFract="0.785593"
                           y3="1.7113"
                           yFract="0.29040414"
                           z3="4.00684"
                           zFract="0.72635695"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97822"
                           xFract="0.50539789"
                           y3="2.7123"
                           yFract="0.46027181"
                           z3="0.18989"
                           zFract="0.03442312"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23331"
                           xFract="0.71838412"
                           y3="4.47315"
                           yFract="0.75908448"
                           z3="1.45464"
                           zFract="0.26369605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74751"
                           xFract="0.46624688"
                           y3="2.66746"
                           yFract="0.45266255"
                           z3="2.58891"
                           zFract="0.46931567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25082"
                           xFract="0.72135553"
                           y3="4.23274"
                           yFract="0.71828739"
                           z3="4.13394"
                           zFract="0.74939755"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7289"
                           xFract="0.97218271"
                           y3="5.69768"
                           yFract="0.96688474"
                           z3="5.37935"
                           zFract="0.97516454"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25493"
                           xFract="0.21295908"
                           y3="1.26191"
                           yFract="0.21414357"
                           z3="1.2861"
                           zFract="0.23314324"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.88342"
                           xFract="0.99840444"
                           y3="5.62013"
                           yFract="0.95372466"
                           z3="2.90356"
                           zFract="0.52635518"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29279"
                           xFract="0.21938384"
                           y3="1.50194"
                           yFract="0.25487617"
                           z3="4.1700"
                           zFract="0.75593448"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84316"
                           xFract="0.9915724"
                           y3="3.17117"
                           yFract="0.53814112"
                           z3="0.10721"
                           zFract="0.01943495"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6644"
                           xFract="0.2824453"
                           y3="4.64881"
                           yFract="0.78889363"
                           z3="1.22359"
                           zFract="0.22181148"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23152"
                           xFract="0.03928847"
                           y3="3.17231"
                           yFract="0.53833457"
                           z3="2.69002"
                           zFract="0.48764481"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66263"
                           xFract="0.28214494"
                           y3="4.40372"
                           yFract="0.74730235"
                           z3="4.25615"
                           zFract="0.77155168"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1733"
                           xFract="0.53850257"
                           y3="0.2227"
                           yFract="0.03779174"
                           z3="5.39321"
                           zFract="0.97767707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57779"
                           xFract="0.77684168"
                           y3="1.41826"
                           yFract="0.24067585"
                           z3="1.53152"
                           zFract="0.2776328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.8915"
                           xFract="0.49068169"
                           y3="0.22687"
                           yFract="0.03849938"
                           z3="2.81315"
                           zFract="0.50996573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62959"
                           xFract="0.78563203"
                           y3="1.71157"
                           yFract="0.29044996"
                           z3="4.00871"
                           zFract="0.72669595"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97854"
                           xFract="0.5054522"
                           y3="2.71353"
                           yFract="0.46048054"
                           z3="0.18804"
                           zFract="0.03408775"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23153"
                           xFract="0.71808206"
                           y3="4.47337"
                           yFract="0.75912182"
                           z3="1.45418"
                           zFract="0.26361266"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74754"
                           xFract="0.46625197"
                           y3="2.66552"
                           yFract="0.45233334"
                           z3="2.59108"
                           zFract="0.46970904"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24386"
                           xFract="0.72017444"
                           y3="4.23309"
                           yFract="0.71834679"
                           z3="4.13495"
                           zFract="0.74958064"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7310"
                           xFract="0.97253908"
                           y3="5.69525"
                           yFract="0.96647238"
                           z3="5.38848"
                           zFract="0.97681962"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2599"
                           xFract="0.21380248"
                           y3="1.26323"
                           yFract="0.21436757"
                           z3="1.28548"
                           zFract="0.23303085"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.88639"
                           xFract="0.99890845"
                           y3="5.62416"
                           yFract="0.95440855"
                           z3="2.89706"
                           zFract="0.52517687"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28858"
                           xFract="0.21866941"
                           y3="1.49949"
                           yFract="0.25446041"
                           z3="4.1706"
                           zFract="0.75604324"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84682"
                           xFract="0.9921935"
                           y3="3.16929"
                           yFract="0.53782209"
                           z3="0.10949"
                           zFract="0.01984827"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66957"
                           xFract="0.28332264"
                           y3="4.64785"
                           yFract="0.78873072"
                           z3="1.22464"
                           zFract="0.22200182"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2312"
                           xFract="0.03923417"
                           y3="3.16906"
                           yFract="0.53778306"
                           z3="2.68686"
                           zFract="0.48707197"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66064"
                           xFract="0.28180724"
                           y3="4.40524"
                           yFract="0.74756029"
                           z3="4.25406"
                           zFract="0.77117281"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17285"
                           xFract="0.53842621"
                           y3="0.2192"
                           yFract="0.0371978"
                           z3="5.39196"
                           zFract="0.97745047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5756"
                           xFract="0.77647004"
                           y3="1.42445"
                           yFract="0.24172628"
                           z3="1.52978"
                           zFract="0.27731737"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89119"
                           xFract="0.49062908"
                           y3="0.22706"
                           yFract="0.03853162"
                           z3="2.81294"
                           zFract="0.50992766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62966"
                           xFract="0.78564391"
                           y3="1.71143"
                           yFract="0.2904262"
                           z3="4.01095"
                           zFract="0.72710201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97861"
                           xFract="0.50546408"
                           y3="2.71515"
                           yFract="0.46075545"
                           z3="0.18509"
                           zFract="0.03355298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22959"
                           xFract="0.71775285"
                           y3="4.47339"
                           yFract="0.75912521"
                           z3="1.45399"
                           zFract="0.26357822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74787"
                           xFract="0.46630797"
                           y3="2.66498"
                           yFract="0.4522417"
                           z3="2.59418"
                           zFract="0.47027101"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23592"
                           xFract="0.71882703"
                           y3="4.23335"
                           yFract="0.71839091"
                           z3="4.13525"
                           zFract="0.74963502"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73316"
                           xFract="0.97290563"
                           y3="5.69333"
                           yFract="0.96614656"
                           z3="5.39832"
                           zFract="0.97860341"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2646"
                           xFract="0.21460006"
                           y3="1.26478"
                           yFract="0.2146306"
                           z3="1.28463"
                           zFract="0.23287676"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8895"
                           xFract="0.99943621"
                           y3="5.62906"
                           yFract="0.95524007"
                           z3="2.88988"
                           zFract="0.52387528"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28414"
                           xFract="0.21791595"
                           y3="1.49685"
                           yFract="0.25401241"
                           z3="4.17185"
                           zFract="0.75626984"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85105"
                           xFract="0.99291132"
                           y3="3.16665"
                           yFract="0.53737408"
                           z3="0.1120"
                           zFract="0.02030328"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67496"
                           xFract="0.28423732"
                           y3="4.6464"
                           yFract="0.78848466"
                           z3="1.22622"
                           zFract="0.22228824"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23039"
                           xFract="0.03909672"
                           y3="3.16546"
                           yFract="0.53717214"
                           z3="2.68318"
                           zFract="0.48640486"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65913"
                           xFract="0.281551"
                           y3="4.40665"
                           yFract="0.74779957"
                           z3="4.25164"
                           zFract="0.77073412"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1720"
                           xFract="0.53828197"
                           y3="0.21555"
                           yFract="0.0365784"
                           z3="5.39062"
                           zFract="0.97720756"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57427"
                           xFract="0.77624434"
                           y3="1.43092"
                           yFract="0.24282422"
                           z3="1.52749"
                           zFract="0.27690224"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89121"
                           xFract="0.49063247"
                           y3="0.22632"
                           yFract="0.03840605"
                           z3="2.81318"
                           zFract="0.50997116"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62956"
                           xFract="0.78562694"
                           y3="1.71085"
                           yFract="0.29032778"
                           z3="4.0136"
                           zFract="0.7275824"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9784"
                           xFract="0.50542844"
                           y3="2.71718"
                           yFract="0.46109994"
                           z3="0.18101"
                           zFract="0.03281336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22749"
                           xFract="0.71739648"
                           y3="4.47316"
                           yFract="0.75908618"
                           z3="1.45411"
                           zFract="0.26359997"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74848"
                           xFract="0.46641148"
                           y3="2.6659"
                           yFract="0.45239782"
                           z3="2.59827"
                           zFract="0.47101244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.22706"
                           xFract="0.71732351"
                           y3="4.23352"
                           yFract="0.71841976"
                           z3="4.13482"
                           zFract="0.74955707"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73537"
                           xFract="0.97328066"
                           y3="5.6919"
                           yFract="0.96590389"
                           z3="5.40888"
                           zFract="0.98051772"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26905"
                           xFract="0.21535521"
                           y3="1.26658"
                           yFract="0.21493606"
                           z3="1.28354"
                           zFract="0.23267917"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.89272"
                           xFract="0.99998263"
                           y3="5.63487"
                           yFract="0.95622601"
                           z3="2.88199"
                           zFract="0.52244499"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27944"
                           xFract="0.21711837"
                           y3="1.49399"
                           yFract="0.25352707"
                           z3="4.17378"
                           zFract="0.75661971"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85588"
                           xFract="0.99373096"
                           y3="3.16324"
                           yFract="0.53679541"
                           z3="0.11472"
                           zFract="0.02079636"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68057"
                           xFract="0.28518932"
                           y3="4.64443"
                           yFract="0.78815035"
                           z3="1.22839"
                           zFract="0.22268162"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22909"
                           xFract="0.03887611"
                           y3="3.16152"
                           yFract="0.53650353"
                           z3="2.67898"
                           zFract="0.48564349"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65807"
                           xFract="0.28137112"
                           y3="4.40795"
                           yFract="0.74802018"
                           z3="4.24885"
                           zFract="0.77022835"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17072"
                           xFract="0.53806475"
                           y3="0.21178"
                           yFract="0.03593864"
                           z3="5.38919"
                           zFract="0.97694833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57379"
                           xFract="0.77616289"
                           y3="1.43769"
                           yFract="0.24397308"
                           z3="1.5246"
                           zFract="0.27637835"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89159"
                           xFract="0.49069696"
                           y3="0.22462"
                           yFract="0.03811756"
                           z3="2.81387"
                           zFract="0.51009625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6293"
                           xFract="0.78558282"
                           y3="1.70979"
                           yFract="0.2901479"
                           z3="4.01669"
                           zFract="0.72814256"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97789"
                           xFract="0.50534189"
                           y3="2.7196"
                           yFract="0.4615106"
                           z3="0.17576"
                           zFract="0.03186164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22523"
                           xFract="0.71701296"
                           y3="4.47266"
                           yFract="0.75900133"
                           z3="1.45455"
                           zFract="0.26367973"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74939"
                           xFract="0.46656591"
                           y3="2.66832"
                           yFract="0.45280849"
                           z3="2.60338"
                           zFract="0.47193878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2173"
                           xFract="0.71566726"
                           y3="4.23364"
                           yFract="0.71844012"
                           z3="4.13364"
                           zFract="0.74934316"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s3s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s3s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73762"
                           xFract="0.97366248"
                           y3="5.69095"
                           yFract="0.96574267"
                           z3="5.42017"
                           zFract="0.98256436"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27331"
                           xFract="0.21607812"
                           y3="1.26863"
                           yFract="0.21528394"
                           z3="1.28221"
                           zFract="0.23243807"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00322"
                           xFract="0.00054643"
                           y3="5.64157"
                           yFract="0.95736299"
                           z3="2.87338"
                           zFract="0.52088417"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27448"
                           xFract="0.21627667"
                           y3="1.4909"
                           yFract="0.25300271"
                           z3="4.17641"
                           zFract="0.75709648"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86131"
                           xFract="0.99465242"
                           y3="3.15906"
                           yFract="0.53608608"
                           z3="0.11763"
                           zFract="0.02132388"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68643"
                           xFract="0.28618375"
                           y3="4.64187"
                           yFract="0.78771593"
                           z3="1.23117"
                           zFract="0.22318558"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22724"
                           xFract="0.03856217"
                           y3="3.15725"
                           yFract="0.53577892"
                           z3="2.67426"
                           zFract="0.48478785"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6574"
                           xFract="0.28125742"
                           y3="4.40915"
                           yFract="0.74822381"
                           z3="4.24566"
                           zFract="0.76965007"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16899"
                           xFract="0.53777118"
                           y3="0.2079"
                           yFract="0.03528021"
                           z3="5.38768"
                           zFract="0.9766746"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57418"
                           xFract="0.77622907"
                           y3="1.4448"
                           yFract="0.24517963"
                           z3="1.5211"
                           zFract="0.27574387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89237"
                           xFract="0.49082932"
                           y3="0.22196"
                           yFract="0.03766616"
                           z3="2.81505"
                           zFract="0.51031016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62888"
                           xFract="0.78551155"
                           y3="1.70823"
                           yFract="0.28988317"
                           z3="4.02023"
                           zFract="0.72878428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97703"
                           xFract="0.50519595"
                           y3="2.72244"
                           yFract="0.46199255"
                           z3="0.16929"
                           zFract="0.03068876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22282"
                           xFract="0.71660399"
                           y3="4.47186"
                           yFract="0.75886557"
                           z3="1.45534"
                           zFract="0.26382295"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7506"
                           xFract="0.46677124"
                           y3="2.6723"
                           yFract="0.45348389"
                           z3="2.60958"
                           zFract="0.47306271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20672"
                           xFract="0.71387185"
                           y3="4.23372"
                           yFract="0.7184537"
                           z3="4.13166"
                           zFract="0.74898423"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s3s4s6;s3s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73987"
                           xFract="0.9740443"
                           y3="5.69043"
                           yFract="0.96565443"
                           z3="5.43221"
                           zFract="0.98474696"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27741"
                           xFract="0.21677389"
                           y3="1.27099"
                           yFract="0.21568443"
                           z3="1.28061"
                           zFract="0.23214802"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00661"
                           xFract="0.0011217"
                           y3="5.64919"
                           yFract="0.95865609"
                           z3="2.86404"
                           zFract="0.51919103"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26925"
                           xFract="0.21538915"
                           y3="1.48755"
                           yFract="0.25243422"
                           z3="4.17977"
                           zFract="0.75770558"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86737"
                           xFract="0.99568079"
                           y3="3.15414"
                           yFract="0.53525116"
                           z3="0.12069"
                           zFract="0.02187859"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69255"
                           xFract="0.2872223"
                           y3="4.63868"
                           yFract="0.78717459"
                           z3="1.23459"
                           zFract="0.22380555"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22481"
                           xFract="0.0381498"
                           y3="3.15267"
                           yFract="0.53500171"
                           z3="2.66901"
                           zFract="0.48383613"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65708"
                           xFract="0.28120312"
                           y3="4.41024"
                           yFract="0.74840878"
                           z3="4.24206"
                           zFract="0.76899746"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16681"
                           xFract="0.53740124"
                           y3="0.20393"
                           yFract="0.03460651"
                           z3="5.38609"
                           zFract="0.97638636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5754"
                           xFract="0.7764361"
                           y3="1.45227"
                           yFract="0.24644727"
                           z3="1.51695"
                           zFract="0.27499156"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89358"
                           xFract="0.49103466"
                           y3="0.21836"
                           yFract="0.03705525"
                           z3="2.81673"
                           zFract="0.51061471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62828"
                           xFract="0.78540973"
                           y3="1.70611"
                           yFract="0.28952341"
                           z3="4.02425"
                           zFract="0.72951303"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97578"
                           xFract="0.50498383"
                           y3="2.72568"
                           yFract="0.46254237"
                           z3="0.16156"
                           zFract="0.02928748"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22027"
                           xFract="0.71617126"
                           y3="4.4707"
                           yFract="0.75866872"
                           z3="1.4565"
                           zFract="0.26403323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75213"
                           xFract="0.46703088"
                           y3="2.67786"
                           yFract="0.45442741"
                           z3="2.61689"
                           zFract="0.47438786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19538"
                           xFract="0.71194748"
                           y3="4.23378"
                           yFract="0.71846388"
                           z3="4.12885"
                           zFract="0.74847484"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s3s4s6;s3s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7421"
                           xFract="0.97442273"
                           y3="5.69032"
                           yFract="0.96563576"
                           z3="5.4450"
                           zFract="0.98706552"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28142"
                           xFract="0.21745438"
                           y3="1.27365"
                           yFract="0.21613582"
                           z3="1.27878"
                           zFract="0.23181628"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01007"
                           xFract="0.00170886"
                           y3="5.65772"
                           yFract="0.96010361"
                           z3="2.85396"
                           zFract="0.51736373"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26378"
                           xFract="0.2144609"
                           y3="1.48392"
                           yFract="0.25181821"
                           z3="4.18387"
                           zFract="0.75844882"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87407"
                           xFract="0.99681777"
                           y3="3.1485"
                           yFract="0.53429407"
                           z3="0.12386"
                           zFract="0.02245325"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69893"
                           xFract="0.28830498"
                           y3="4.63481"
                           yFract="0.78651786"
                           z3="1.23868"
                           zFract="0.22454698"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22177"
                           xFract="0.03763392"
                           y3="3.14779"
                           yFract="0.53417358"
                           z3="2.66326"
                           zFract="0.48279378"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65701"
                           xFract="0.28119124"
                           y3="4.41124"
                           yFract="0.74857848"
                           z3="4.23801"
                           zFract="0.76826328"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16415"
                           xFract="0.53694984"
                           y3="0.1999"
                           yFract="0.03392262"
                           z3="5.38446"
                           zFract="0.97609088"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57745"
                           xFract="0.77678398"
                           y3="1.46012"
                           yFract="0.2477794"
                           z3="1.51214"
                           zFract="0.27411961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89525"
                           xFract="0.49131805"
                           y3="0.21384"
                           yFract="0.03628821"
                           z3="2.81891"
                           zFract="0.51100989"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62752"
                           xFract="0.78528076"
                           y3="1.7034"
                           yFract="0.28906353"
                           z3="4.02877"
                           zFract="0.73033241"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9741"
                           xFract="0.50469874"
                           y3="2.72932"
                           yFract="0.46316007"
                           z3="0.15255"
                           zFract="0.02765415"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21761"
                           xFract="0.71571986"
                           y3="4.46914"
                           yFract="0.758404"
                           z3="1.45803"
                           zFract="0.26431059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75397"
                           xFract="0.46734312"
                           y3="2.68504"
                           yFract="0.45564584"
                           z3="2.62537"
                           zFract="0.47592511"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.18338"
                           xFract="0.7099111"
                           y3="4.23385"
                           yFract="0.71847576"
                           z3="4.12516"
                           zFract="0.74780592"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s3s4s6;s3s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7443"
                           xFract="0.97479606"
                           y3="5.69057"
                           yFract="0.96567819"
                           z3="5.45851"
                           zFract="0.98951461"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28543"
                           xFract="0.21813486"
                           y3="1.27667"
                           yFract="0.21664831"
                           z3="1.27672"
                           zFract="0.23144285"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01355"
                           xFract="0.00229941"
                           y3="5.66715"
                           yFract="0.96170386"
                           z3="2.84313"
                           zFract="0.51540048"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25807"
                           xFract="0.21349193"
                           y3="1.47999"
                           yFract="0.2511513"
                           z3="4.18872"
                           zFract="0.75932802"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8814"
                           xFract="0.99806165"
                           y3="3.14219"
                           yFract="0.53322327"
                           z3="0.12707"
                           zFract="0.02303515"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70554"
                           xFract="0.28942668"
                           y3="4.63021"
                           yFract="0.78573725"
                           z3="1.24348"
                           zFract="0.22541712"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21808"
                           xFract="0.03700773"
                           y3="3.14264"
                           yFract="0.53329964"
                           z3="2.65704"
                           zFract="0.48166622"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6571"
                           xFract="0.28120651"
                           y3="4.41215"
                           yFract="0.74873291"
                           z3="4.2335"
                           zFract="0.76744571"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1610"
                           xFract="0.53641529"
                           y3="0.19586"
                           yFract="0.03323704"
                           z3="5.38282"
                           zFract="0.97579358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58027"
                           xFract="0.77726253"
                           y3="1.46837"
                           yFract="0.24917941"
                           z3="1.50663"
                           zFract="0.27312076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89743"
                           xFract="0.491688"
                           y3="0.20846"
                           yFract="0.03537524"
                           z3="2.8216"
                           zFract="0.51149754"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62657"
                           xFract="0.78511955"
                           y3="1.70005"
                           yFract="0.28849504"
                           z3="4.03381"
                           zFract="0.73124606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97194"
                           xFract="0.50433219"
                           y3="2.73335"
                           yFract="0.46384395"
                           z3="0.14225"
                           zFract="0.02578697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21488"
                           xFract="0.71525659"
                           y3="4.46712"
                           yFract="0.75806121"
                           z3="1.45995"
                           zFract="0.26465864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75613"
                           xFract="0.46770967"
                           y3="2.69383"
                           yFract="0.45713749"
                           z3="2.63501"
                           zFract="0.47767264"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.17088"
                           xFract="0.70778988"
                           y3="4.23396"
                           yFract="0.71849443"
                           z3="4.12057"
                           zFract="0.74697384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s3s4s6;s3s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74641"
                           xFract="0.97515412"
                           y3="5.69112"
                           yFract="0.96577152"
                           z3="5.47271"
                           zFract="0.99208877"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28952"
                           xFract="0.21882893"
                           y3="1.28005"
                           yFract="0.21722189"
                           z3="1.27446"
                           zFract="0.23103315"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01701"
                           xFract="0.00288656"
                           y3="5.67744"
                           yFract="0.96345005"
                           z3="2.83158"
                           zFract="0.5133067"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25218"
                           xFract="0.21249241"
                           y3="1.47575"
                           yFract="0.25043178"
                           z3="4.19429"
                           zFract="0.76033775"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88936"
                           xFract="0.99941245"
                           y3="3.13527"
                           yFract="0.53204896"
                           z3="0.13025"
                           zFract="0.02361162"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71237"
                           xFract="0.29058572"
                           y3="4.62487"
                           yFract="0.78483106"
                           z3="1.24898"
                           zFract="0.22641416"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21373"
                           xFract="0.03626955"
                           y3="3.13727"
                           yFract="0.53238836"
                           z3="2.6504"
                           zFract="0.48046253"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65724"
                           xFract="0.28123027"
                           y3="4.41298"
                           yFract="0.74887376"
                           z3="4.22852"
                           zFract="0.76654294"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15735"
                           xFract="0.53579589"
                           y3="0.19185"
                           yFract="0.03255656"
                           z3="5.38121"
                           zFract="0.97550172"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58379"
                           xFract="0.77785987"
                           y3="1.47702"
                           yFract="0.2506473"
                           z3="1.50044"
                           zFract="0.27199864"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90014"
                           xFract="0.49214788"
                           y3="0.2023"
                           yFract="0.0343299"
                           z3="2.82481"
                           zFract="0.51207944"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62545"
                           xFract="0.78492949"
                           y3="1.69602"
                           yFract="0.28781115"
                           z3="4.03938"
                           zFract="0.73225578"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96926"
                           xFract="0.5038774"
                           y3="2.73772"
                           yFract="0.46458553"
                           z3="0.13067"
                           zFract="0.02368776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21211"
                           xFract="0.71478653"
                           y3="4.4646"
                           yFract="0.75763357"
                           z3="1.46225"
                           zFract="0.26507559"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75861"
                           xFract="0.46813052"
                           y3="2.70417"
                           yFract="0.45889217"
                           z3="2.64582"
                           zFract="0.47963227"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.15805"
                           xFract="0.70561265"
                           y3="4.23415"
                           yFract="0.71852667"
                           z3="4.11506"
                           zFract="0.745975"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s3s4s6;s3s7;s4;s5;s2s4s9s10;s9s10s11;s2s6s10;s5s6s13;s2s4s6s7s8s10s11s12s13s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74842"
                           xFract="0.97549522"
                           y3="5.69189"
                           yFract="0.96590219"
                           z3="5.48751"
                           zFract="0.9947717"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2938"
                           xFract="0.21955524"
                           y3="1.28382"
                           yFract="0.21786165"
                           z3="1.27205"
                           zFract="0.23059627"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02043"
                           xFract="0.00346693"
                           y3="5.68853"
                           yFract="0.96533201"
                           z3="2.81935"
                           zFract="0.51108966"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24614"
                           xFract="0.21146743"
                           y3="1.47119"
                           yFract="0.24965796"
                           z3="4.20054"
                           zFract="0.76147075"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0051"
                           xFract="0.00086546"
                           y3="3.12783"
                           yFract="0.53078641"
                           z3="0.13331"
                           zFract="0.02416634"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71933"
                           xFract="0.29176681"
                           y3="4.61875"
                           yFract="0.78379251"
                           z3="1.2552"
                           zFract="0.22754172"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20871"
                           xFract="0.03541766"
                           y3="3.13172"
                           yFract="0.53144653"
                           z3="2.64344"
                           zFract="0.47920082"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6573"
                           xFract="0.28124045"
                           y3="4.41374"
                           yFract="0.74900273"
                           z3="4.22306"
                           zFract="0.76555315"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15318"
                           xFract="0.53508825"
                           y3="0.18791"
                           yFract="0.03188795"
                           z3="5.3797"
                           zFract="0.97522799"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58788"
                           xFract="0.77855393"
                           y3="1.48607"
                           yFract="0.25218307"
                           z3="1.49355"
                           zFract="0.27074963"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90342"
                           xFract="0.49270449"
                           y3="0.19547"
                           yFract="0.03317086"
                           z3="2.82849"
                           zFract="0.51274655"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62414"
                           xFract="0.78470718"
                           y3="1.6913"
                           yFract="0.28701018"
                           z3="4.04546"
                           zFract="0.73335796"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96602"
                           xFract="0.50332758"
                           y3="2.74241"
                           yFract="0.46538142"
                           z3="0.11788"
                           zFract="0.0213692"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20937"
                           xFract="0.71432155"
                           y3="4.46153"
                           yFract="0.75711259"
                           z3="1.46492"
                           zFract="0.2655596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76138"
                           xFract="0.46860059"
                           y3="2.71596"
                           yFract="0.4608929"
                           z3="2.65775"
                           zFract="0.48179493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.14513"
                           xFract="0.70342016"
                           y3="4.23445"
                           yFract="0.71857758"
                           z3="4.10862"
                           zFract="0.74480756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s3s4s5s6;s3s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s6s13;s2s4s6s7s8s10s11s12s13s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75026"
                           xFract="0.97580746"
                           y3="5.69281"
                           yFract="0.96605831"
                           z3="5.50281"
                           zFract="0.99754528"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29838"
                           xFract="0.22033245"
                           y3="1.28799"
                           yFract="0.21856929"
                           z3="1.26955"
                           zFract="0.23014307"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02375"
                           xFract="0.00403033"
                           y3="5.70031"
                           yFract="0.96733105"
                           z3="2.8065"
                           zFract="0.50876022"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24005"
                           xFract="0.21043397"
                           y3="1.46631"
                           yFract="0.24882983"
                           z3="4.20741"
                           zFract="0.76271613"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01421"
                           xFract="0.00241141"
                           y3="3.12002"
                           yFract="0.52946107"
                           z3="0.13615"
                           zFract="0.02468117"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72636"
                           xFract="0.29295979"
                           y3="4.61187"
                           yFract="0.78262499"
                           z3="1.26209"
                           zFract="0.22879073"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20304"
                           xFract="0.03445548"
                           y3="3.12607"
                           yFract="0.53048774"
                           z3="2.63627"
                           zFract="0.47790105"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65711"
                           xFract="0.28120821"
                           y3="4.41447"
                           yFract="0.74912661"
                           z3="4.21714"
                           zFract="0.76447998"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14852"
                           xFract="0.53429746"
                           y3="0.18409"
                           yFract="0.0312397"
                           z3="5.37834"
                           zFract="0.97498145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59242"
                           xFract="0.77932436"
                           y3="1.49546"
                           yFract="0.25377653"
                           z3="1.48602"
                           zFract="0.26938459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90726"
                           xFract="0.49335613"
                           y3="0.18813"
                           yFract="0.03192528"
                           z3="2.8326"
                           zFract="0.51349161"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62268"
                           xFract="0.78445942"
                           y3="1.68585"
                           yFract="0.28608533"
                           z3="4.05202"
                           zFract="0.73454715"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9622"
                           xFract="0.50267933"
                           y3="2.74733"
                           yFract="0.46621633"
                           z3="0.10397"
                           zFract="0.0188476"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20671"
                           xFract="0.71387016"
                           y3="4.45788"
                           yFract="0.7564932"
                           z3="1.46791"
                           zFract="0.26610163"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76443"
                           xFract="0.46911817"
                           y3="2.72904"
                           yFract="0.46311255"
                           z3="2.67072"
                           zFract="0.48414612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13238"
                           xFract="0.70125651"
                           y3="4.23491"
                           yFract="0.71865564"
                           z3="4.10131"
                           zFract="0.74348241"/>
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                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s3s4s5s6;s3s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s6s13;s2s4s6s7s8s10s11s12s13s14;s1s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75191"
                           xFract="0.97608746"
                           y3="5.69378"
                           yFract="0.96622292"
                           z3="0.00211"
                           zFract="0.0003825"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30338"
                           xFract="0.22118094"
                           y3="1.29257"
                           yFract="0.21934651"
                           z3="1.26706"
                           zFract="0.22969169"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02691"
                           xFract="0.00456657"
                           y3="5.71266"
                           yFract="0.96942682"
                           z3="2.79316"
                           zFract="0.50634195"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23399"
                           xFract="0.2094056"
                           y3="1.46114"
                           yFract="0.24795249"
                           z3="4.21478"
                           zFract="0.76405216"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0238"
                           xFract="0.00403881"
                           y3="3.11199"
                           yFract="0.52809839"
                           z3="0.13864"
                           zFract="0.02513256"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73333"
                           xFract="0.29414259"
                           y3="4.60426"
                           yFract="0.78133359"
                           z3="1.26961"
                           zFract="0.23015395"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19674"
                           xFract="0.03338638"
                           y3="3.1204"
                           yFract="0.52952555"
                           z3="2.62904"
                           zFract="0.4765904"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65651"
                           xFract="0.28110639"
                           y3="4.41521"
                           yFract="0.74925218"
                           z3="4.21082"
                           zFract="0.7633343"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14339"
                           xFract="0.53342691"
                           y3="0.18046"
                           yFract="0.0306237"
                           z3="5.37722"
                           zFract="0.97477841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59721"
                           xFract="0.78013721"
                           y3="1.50514"
                           yFract="0.25541921"
                           z3="1.47789"
                           zFract="0.26791079"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91166"
                           xFract="0.4941028"
                           y3="0.18047"
                           yFract="0.03062539"
                           z3="2.83708"
                           zFract="0.51430374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62105"
                           xFract="0.78418281"
                           y3="1.6797"
                           yFract="0.28504168"
                           z3="4.0590"
                           zFract="0.73581248"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9578"
                           xFract="0.50193266"
                           y3="2.75243"
                           yFract="0.46708179"
                           z3="0.08909"
                           zFract="0.01615017"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20423"
                           xFract="0.71344931"
                           y3="4.45362"
                           yFract="0.75577028"
                           z3="1.47118"
                           zFract="0.26669441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76769"
                           xFract="0.46967138"
                           y3="2.74316"
                           yFract="0.46550869"
                           z3="2.6846"
                           zFract="0.48666228"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.12014"
                           xFract="0.6991794"
                           y3="4.23559"
                           yFract="0.71877103"
                           z3="4.09319"
                           zFract="0.74201042"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s3s4s5s6;s3s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s1s6s13;s2s4s6s7s8s10s11s12s13s14;s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75333"
                           xFract="0.97632843"
                           y3="5.69471"
                           yFract="0.96638074"
                           z3="0.01793"
                           zFract="0.00325034"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30888"
                           xFract="0.22211428"
                           y3="1.29753"
                           yFract="0.22018821"
                           z3="1.26467"
                           zFract="0.22925843"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02986"
                           xFract="0.00506718"
                           y3="5.72542"
                           yFract="0.97159216"
                           z3="2.77947"
                           zFract="0.50386024"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22807"
                           xFract="0.20840099"
                           y3="1.4557"
                           yFract="0.24702934"
                           z3="4.22252"
                           zFract="0.76545526"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03376"
                           xFract="0.005729"
                           y3="3.10395"
                           yFract="0.52673402"
                           z3="0.14066"
                           zFract="0.02549874"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74014"
                           xFract="0.29529823"
                           y3="4.59597"
                           yFract="0.77992679"
                           z3="1.27767"
                           zFract="0.23161506"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18989"
                           xFract="0.03222395"
                           y3="3.11479"
                           yFract="0.52857355"
                           z3="2.62194"
                           zFract="0.47530332"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65531"
                           xFract="0.28090275"
                           y3="4.41598"
                           yFract="0.74938285"
                           z3="4.20417"
                           zFract="0.76212879"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13784"
                           xFract="0.53248508"
                           y3="0.17705"
                           yFract="0.03004503"
                           z3="5.37641"
                           zFract="0.97463158"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60206"
                           xFract="0.78096025"
                           y3="1.51501"
                           yFract="0.25709412"
                           z3="1.46924"
                           zFract="0.26634273"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9166"
                           xFract="0.49494111"
                           y3="0.17271"
                           yFract="0.02930854"
                           z3="2.84183"
                           zFract="0.51516481"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61931"
                           xFract="0.78388754"
                           y3="1.67289"
                           yFract="0.28388604"
                           z3="4.06634"
                           zFract="0.73714307"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95281"
                           xFract="0.50108587"
                           y3="2.7576"
                           yFract="0.46795913"
                           z3="0.07342"
                           zFract="0.01330952"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20201"
                           xFract="0.71307258"
                           y3="4.44874"
                           yFract="0.75494216"
                           z3="1.47464"
                           zFract="0.26732163"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7711"
                           xFract="0.47025005"
                           y3="2.75798"
                           yFract="0.46802361"
                           z3="2.69919"
                           zFract="0.48930714"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.10877"
                           xFract="0.69724994"
                           y3="4.23655"
                           yFract="0.71893394"
                           z3="4.08437"
                           zFract="0.74041154"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s3s4s5s6;s3s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s1s6s13;s2s4s6s7s8s10s11s12s13s14;s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75448"
                           xFract="0.97652359"
                           y3="5.6955"
                           yFract="0.9665148"
                           z3="0.03371"
                           zFract="0.00611092"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31499"
                           xFract="0.22315114"
                           y3="1.30283"
                           yFract="0.22108761"
                           z3="1.26248"
                           zFract="0.22886143"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03252"
                           xFract="0.00551858"
                           y3="5.73838"
                           yFract="0.97379145"
                           z3="2.7656"
                           zFract="0.5013459"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22241"
                           xFract="0.2074405"
                           y3="1.45002"
                           yFract="0.24606545"
                           z3="4.23046"
                           zFract="0.76689462"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04398"
                           xFract="0.00746332"
                           y3="3.09612"
                           yFract="0.52540529"
                           z3="0.14207"
                           zFract="0.02575434"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74662"
                           xFract="0.29639787"
                           y3="4.58711"
                           yFract="0.77842326"
                           z3="1.28616"
                           zFract="0.23315412"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18259"
                           xFract="0.03098515"
                           y3="3.10935"
                           yFract="0.52765039"
                           z3="2.61515"
                           zFract="0.47407243"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65335"
                           xFract="0.28057014"
                           y3="4.41685"
                           yFract="0.74953049"
                           z3="4.19729"
                           zFract="0.76088159"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13193"
                           xFract="0.53148217"
                           y3="0.17393"
                           yFract="0.02951557"
                           z3="5.37598"
                           zFract="0.97455363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60674"
                           xFract="0.78175444"
                           y3="1.52494"
                           yFract="0.25877923"
                           z3="1.46017"
                           zFract="0.26469852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92201"
                           xFract="0.49585917"
                           y3="0.1651"
                           yFract="0.02801714"
                           z3="2.84675"
                           zFract="0.51605671"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61747"
                           xFract="0.7835753"
                           y3="1.66546"
                           yFract="0.28262518"
                           z3="4.07391"
                           zFract="0.73851535"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94728"
                           xFract="0.50014744"
                           y3="2.76274"
                           yFract="0.46883138"
                           z3="0.05721"
                           zFract="0.01037099"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20014"
                           xFract="0.71275524"
                           y3="4.44326"
                           yFract="0.75401221"
                           z3="1.47821"
                           zFract="0.2679688"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77458"
                           xFract="0.4708406"
                           y3="2.77314"
                           yFract="0.47059623"
                           z3="2.71425"
                           zFract="0.49203721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.09868"
                           xFract="0.69553768"
                           y3="4.23784"
                           yFract="0.71915285"
                           z3="4.07503"
                           zFract="0.73871839"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s3s4s5s6;s3s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s1s6s13;s2s4s6s7s8s10s11s12s13s14;s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="5.75534"
                           xFract="0.97666953"
                           y3="5.69604"
                           yFract="0.96660644"
                           z3="0.04923"
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                           xFract="0.22430169"
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                           z3="1.2606"
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                           xFract="0.00591228"
                           y3="5.75134"
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                           y3="1.44416"
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                           z3="0.14278"
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                           xFract="0.29741945"
                           y3="4.57781"
                           yFract="0.77684507"
                           z3="1.29496"
                           zFract="0.23474938"/>
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                           xFract="0.02968696"
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                           y3="0.17111"
                           yFract="0.02903702"
                           z3="5.37603"
                           zFract="0.97456269"/>
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                           y3="1.53482"
                           yFract="0.26045584"
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                           zFract="0.26300175"/>
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                           xFract="0.49684681"
                           y3="0.15789"
                           yFract="0.02679361"
                           z3="2.8517"
                           zFract="0.51695404"/>
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                           xFract="0.78325287"
                           y3="1.65752"
                           yFract="0.28127778"
                           z3="4.08162"
                           zFract="0.73991302"/>
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                           xFract="0.49912416"
                           y3="2.76775"
                           yFract="0.46968156"
                           z3="0.04069"
                           zFract="0.00737625"/>
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                           x3="4.1987"
                           xFract="0.71251088"
                           y3="4.43722"
                           yFract="0.75298724"
                           z3="1.48176"
                           zFract="0.26861234"/>
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                           id="a15"
                           x3="2.77801"
                           xFract="0.47142266"
                           y3="2.7882"
                           yFract="0.47315189"
                           z3="2.72952"
                           zFract="0.49480534"/>
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                           id="a16"
                           x3="4.09024"
                           xFract="0.69410543"
                           y3="4.23953"
                           yFract="0.71943964"
                           z3="4.06538"
                           zFract="0.73696904"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s3s4s5s6;s3s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s1s6s13;s2s4s6s7s8s10s11s12s14;s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="5.7559"
                           xFract="0.97676456"
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                           yFract="0.96664377"
                           z3="0.06427"
                           zFract="0.01165082"/>
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                           xFract="0.22557442"
                           y3="1.31424"
                           yFract="0.22302386"
                           z3="1.25913"
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                           yFract="0.24405114"
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                           xFract="0.29833752"
                           y3="4.5682"
                           yFract="0.77521428"
                           z3="1.30392"
                           zFract="0.23637364"/>
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                           xFract="0.02835314"
                           y3="3.09936"
                           yFract="0.52595511"
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                           yFract="0.74990891"
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                           zFract="0.75835818"/>
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                           xFract="0.52935076"
                           y3="0.16861"
                           yFract="0.02861278"
                           z3="5.37661"
                           zFract="0.97466783"/>
                     <atom elementType="Cu"
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                           x3="4.6146"
                           xFract="0.78308826"
                           y3="1.54449"
                           yFract="0.26209682"
                           z3="1.44127"
                           zFract="0.26127235"/>
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                           id="a11"
                           x3="2.93396"
                           xFract="0.49788706"
                           y3="0.15134"
                           yFract="0.02568209"
                           z3="2.85655"
                           zFract="0.51783324"/>
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                           x3="4.61365"
                           xFract="0.78292705"
                           y3="1.64914"
                           yFract="0.27985571"
                           z3="4.08933"
                           zFract="0.74131068"/>
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                           x3="2.93482"
                           xFract="0.498033"
                           y3="2.77254"
                           yFract="0.47049442"
                           z3="0.02416"
                           zFract="0.00437971"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19776"
                           xFract="0.71235136"
                           y3="4.43065"
                           yFract="0.75187232"
                           z3="1.48519"
                           zFract="0.26923413"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7813"
                           xFract="0.47198097"
                           y3="2.8027"
                           yFract="0.47561251"
                           z3="2.74468"
                           zFract="0.49755354"/>
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                           id="a16"
                           x3="4.0838"
                           xFract="0.69301258"
                           y3="4.2417"
                           yFract="0.71980789"
                           z3="4.05566"
                           zFract="0.73520701"/>
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                     <atomArray count="16" elementType="Cu"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s3s4s5s6;s3s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s1s6s13;s2s4s6s7s8s10s11s12s14;s8s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75615"
                           xFract="0.97680698"
                           y3="5.69547"
                           yFract="0.96650971"
                           z3="0.09211"
                           zFract="0.01669763"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34646"
                           xFract="0.22849153"
                           y3="1.32627"
                           yFract="0.22506533"
                           z3="1.25774"
                           zFract="0.22800217"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0393"
                           xFract="0.00666913"
                           y3="5.78819"
                           yFract="0.98224411"
                           z3="2.71219"
                           zFract="0.49166377"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2044"
                           xFract="0.20438424"
                           y3="1.42586"
                           yFract="0.24196555"
                           z3="4.26045"
                           zFract="0.77233119"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08447"
                           xFract="0.01433439"
                           y3="3.0714"
                           yFract="0.52121035"
                           z3="0.13983"
                           zFract="0.02534828"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76662"
                           xFract="0.29979183"
                           y3="4.54868"
                           yFract="0.77190177"
                           z3="1.32179"
                           zFract="0.2396131"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15126"
                           xFract="0.02566852"
                           y3="3.09108"
                           yFract="0.52455001"
                           z3="2.5951"
                           zFract="0.47043778"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63522"
                           xFract="0.27749352"
                           y3="4.42243"
                           yFract="0.7504774"
                           z3="4.17001"
                           zFract="0.75593629"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10638"
                           xFract="0.52714639"
                           y3="0.16451"
                           yFract="0.02791701"
                           z3="5.37955"
                           zFract="0.9752008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.61907"
                           xFract="0.78384681"
                           y3="1.56272"
                           yFract="0.26519041"
                           z3="1.42213"
                           zFract="0.25780266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94679"
                           xFract="0.50006429"
                           y3="0.14101"
                           yFract="0.02392911"
                           z3="2.86544"
                           zFract="0.51944482"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60994"
                           xFract="0.78229747"
                           y3="1.63154"
                           yFract="0.27686903"
                           z3="4.10434"
                           zFract="0.74403168"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92105"
                           xFract="0.49569626"
                           y3="2.78114"
                           yFract="0.47195382"
                           z3="5.50836"
                           zFract="0.99855138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.1976"
                           xFract="0.71232421"
                           y3="4.41624"
                           yFract="0.74942697"
                           z3="1.49117"
                           zFract="0.27031818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78699"
                           xFract="0.47294655"
                           y3="2.82835"
                           yFract="0.47996526"
                           z3="2.7736"
                           zFract="0.50279613"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.07804"
                           xFract="0.69203512"
                           y3="4.24767"
                           yFract="0.72082099"
                           z3="4.03698"
                           zFract="0.73182071"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s14;s8s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75586"
                           xFract="0.97675777"
                           y3="5.6944"
                           yFract="0.96632813"
                           z3="0.10461"
                           zFract="0.01896362"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35612"
                           xFract="0.23013081"
                           y3="1.33235"
                           yFract="0.22609709"
                           z3="1.25795"
                           zFract="0.22804023"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03986"
                           xFract="0.00676416"
                           y3="5.79925"
                           yFract="0.98412096"
                           z3="2.70022"
                           zFract="0.48949386"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.20143"
                           xFract="0.20388023"
                           y3="1.41963"
                           yFract="0.24090833"
                           z3="4.26662"
                           zFract="0.77344968"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09385"
                           xFract="0.01592615"
                           y3="3.06777"
                           yFract="0.52059435"
                           z3="0.13702"
                           zFract="0.02483888"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76962"
                           xFract="0.30030093"
                           y3="4.53904"
                           yFract="0.77026588"
                           z3="1.33047"
                           zFract="0.24118661"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14354"
                           xFract="0.02435845"
                           y3="3.0877"
                           yFract="0.52397643"
                           z3="2.59265"
                           zFract="0.46999365"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62776"
                           xFract="0.27622757"
                           y3="4.42468"
                           yFract="0.75085922"
                           z3="4.1638"
                           zFract="0.75481055"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09994"
                           xFract="0.52605353"
                           y3="0.16285"
                           yFract="0.02763531"
                           z3="5.38197"
                           zFract="0.97563949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.61963"
                           xFract="0.78394184"
                           y3="1.5711"
                           yFract="0.26661248"
                           z3="1.41272"
                           zFract="0.25609682"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95329"
                           xFract="0.50116732"
                           y3="0.13755"
                           yFract="0.02334196"
                           z3="2.86926"
                           zFract="0.5201373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60822"
                           xFract="0.78200559"
                           y3="1.62252"
                           yFract="0.27533835"
                           z3="4.11147"
                           zFract="0.7453242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91391"
                           xFract="0.49448462"
                           y3="2.78487"
                           yFract="0.47258679"
                           z3="5.49314"
                           zFract="0.99579231"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19842"
                           xFract="0.71246336"
                           y3="4.40853"
                           yFract="0.7481186"
                           z3="1.49351"
                           zFract="0.27074237"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78921"
                           xFract="0.47332328"
                           y3="2.83875"
                           yFract="0.48173012"
                           z3="2.78689"
                           zFract="0.50520533"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.0791"
                           xFract="0.692215"
                           y3="4.25159"
                           yFract="0.7214862"
                           z3="4.02851"
                           zFract="0.73028528"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s14;s8s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75533"
                           xFract="0.97666783"
                           y3="5.69286"
                           yFract="0.9660668"
                           z3="0.11604"
                           zFract="0.02103564"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36643"
                           xFract="0.2318804"
                           y3="1.3384"
                           yFract="0.22712377"
                           z3="1.25883"
                           zFract="0.22819976"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03993"
                           xFract="0.00677604"
                           y3="5.8095"
                           yFract="0.98586037"
                           z3="2.68905"
                           zFract="0.48746897"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.19915"
                           xFract="0.20349332"
                           y3="1.41336"
                           yFract="0.23984433"
                           z3="4.27199"
                           zFract="0.77442315"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10273"
                           xFract="0.01743307"
                           y3="3.06539"
                           yFract="0.52019047"
                           z3="0.13329"
                           zFract="0.02416271"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77169"
                           xFract="0.3006522"
                           y3="4.52966"
                           yFract="0.76867412"
                           z3="1.33884"
                           zFract="0.24270391"/>
                     <atom elementType="Cu"
                           id="a7"
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                           xFract="0.0230942"
                           y3="3.08484"
                           yFract="0.52349109"
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                           zFract="0.46977249"/>
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                           xFract="0.27475968"
                           y3="4.4274"
                           yFract="0.7513208"
                           z3="4.1580"
                           zFract="0.75375913"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09361"
                           xFract="0.52497934"
                           y3="0.16137"
                           yFract="0.02738416"
                           z3="5.38502"
                           zFract="0.97619239"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.61892"
                           xFract="0.78382136"
                           y3="1.5789"
                           yFract="0.26793613"
                           z3="1.40351"
                           zFract="0.25442724"/>
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                           id="a11"
                           x3="2.95975"
                           xFract="0.50226357"
                           y3="0.13536"
                           yFract="0.02297032"
                           z3="2.87254"
                           zFract="0.5207319"/>
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                           id="a12"
                           x3="4.60664"
                           xFract="0.78173747"
                           y3="1.61347"
                           yFract="0.27380259"
                           z3="4.11825"
                           zFract="0.74655328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90671"
                           xFract="0.49326279"
                           y3="2.7882"
                           yFract="0.47315189"
                           z3="5.47868"
                           zFract="0.99317101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19982"
                           xFract="0.71270094"
                           y3="4.40056"
                           yFract="0.74676611"
                           z3="1.4953"
                           zFract="0.27106686"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79092"
                           xFract="0.47361346"
                           y3="2.84715"
                           yFract="0.48315558"
                           z3="2.79915"
                           zFract="0.50742782"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.08292"
                           xFract="0.69286324"
                           y3="4.25616"
                           yFract="0.72226172"
                           z3="4.02089"
                           zFract="0.72890393"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s13s14;s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75461"
                           xFract="0.97654565"
                           y3="5.69086"
                           yFract="0.9657274"
                           z3="0.12632"
                           zFract="0.0228992"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37732"
                           xFract="0.23372841"
                           y3="1.34439"
                           yFract="0.22814026"
                           z3="1.26039"
                           zFract="0.22848256"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03951"
                           xFract="0.00670477"
                           y3="5.81891"
                           yFract="0.98745723"
                           z3="2.67877"
                           zFract="0.48560542"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.19755"
                           xFract="0.20322181"
                           y3="1.40706"
                           yFract="0.23877523"
                           z3="4.27647"
                           zFract="0.77523528"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11107"
                           xFract="0.01884835"
                           y3="3.06427"
                           yFract="0.5200004"
                           z3="0.12869"
                           zFract="0.02332883"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77283"
                           xFract="0.30084566"
                           y3="4.5206"
                           yFract="0.76713665"
                           z3="1.34685"
                           zFract="0.24415596"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12897"
                           xFract="0.02188595"
                           y3="3.08248"
                           yFract="0.52309061"
                           z3="2.59145"
                           zFract="0.46977612"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60935"
                           xFract="0.27310343"
                           y3="4.43064"
                           yFract="0.75187062"
                           z3="4.15264"
                           zFract="0.75278747"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08745"
                           xFract="0.523934"
                           y3="0.16002"
                           yFract="0.02715507"
                           z3="5.38871"
                           zFract="0.97686131"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.6169"
                           xFract="0.78347857"
                           y3="1.5861"
                           yFract="0.26915795"
                           z3="1.39455"
                           zFract="0.25280298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96609"
                           xFract="0.50333946"
                           y3="0.13447"
                           yFract="0.02281929"
                           z3="2.87521"
                           zFract="0.52121592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60523"
                           xFract="0.78149819"
                           y3="1.60448"
                           yFract="0.272277"
                           z3="4.12463"
                           zFract="0.74770984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89953"
                           xFract="0.49204436"
                           y3="2.79115"
                           yFract="0.47365249"
                           z3="5.46507"
                           zFract="0.9907038"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20178"
                           xFract="0.71303355"
                           y3="4.39239"
                           yFract="0.74537968"
                           z3="1.49648"
                           zFract="0.27128077"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79208"
                           xFract="0.47381031"
                           y3="2.85337"
                           yFract="0.4842111"
                           z3="2.81028"
                           zFract="0.50944545"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.08951"
                           xFract="0.69398155"
                           y3="4.2614"
                           yFract="0.72315094"
                           z3="4.01429"
                           zFract="0.72770749"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s13s14;s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75373"
                           xFract="0.97639631"
                           y3="5.68843"
                           yFract="0.96531504"
                           z3="0.13542"
                           zFract="0.02454884"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38871"
                           xFract="0.23566127"
                           y3="1.35028"
                           yFract="0.22913978"
                           z3="1.26264"
                           zFract="0.22889043"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03861"
                           xFract="0.00655204"
                           y3="5.82745"
                           yFract="0.98890645"
                           z3="2.66943"
                           zFract="0.48391227"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.19661"
                           xFract="0.20306229"
                           y3="1.40069"
                           yFract="0.23769425"
                           z3="4.28001"
                           zFract="0.77587701"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11879"
                           xFract="0.02015842"
                           y3="3.06442"
                           yFract="0.52002586"
                           z3="0.12328"
                           zFract="0.02234811"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77302"
                           xFract="0.3008779"
                           y3="4.51197"
                           yFract="0.76567216"
                           z3="1.35446"
                           zFract="0.24553549"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12224"
                           xFract="0.02074388"
                           y3="3.0806"
                           yFract="0.52277157"
                           z3="2.59273"
                           zFract="0.47000815"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59857"
                           xFract="0.27127409"
                           y3="4.43443"
                           yFract="0.75251378"
                           z3="4.14774"
                           zFract="0.7518992"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08151"
                           xFract="0.522926"
                           y3="0.15872"
                           yFract="0.02693446"
                           z3="5.3930"
                           zFract="0.977639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.61355"
                           xFract="0.78291008"
                           y3="1.59267"
                           yFract="0.27027287"
                           z3="1.38586"
                           zFract="0.25122766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97226"
                           xFract="0.50438649"
                           y3="0.13489"
                           yFract="0.02289056"
                           z3="2.87721"
                           zFract="0.52157847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6040"
                           xFract="0.78128946"
                           y3="1.59561"
                           yFract="0.27077178"
                           z3="4.1306"
                           zFract="0.74879207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89244"
                           xFract="0.4908412"
                           y3="2.79376"
                           yFract="0.47409541"
                           z3="5.45236"
                           zFract="0.98839974"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20424"
                           xFract="0.713451"
                           y3="4.38406"
                           yFract="0.74396609"
                           z3="1.4970"
                           zFract="0.27137504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79266"
                           xFract="0.47390874"
                           y3="2.8573"
                           yFract="0.48487802"
                           z3="2.82022"
                           zFract="0.51124737"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.09882"
                           xFract="0.69556144"
                           y3="4.2673"
                           yFract="0.72415216"
                           z3="4.00884"
                           zFract="0.72671951"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s13s14;s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75274"
                           xFract="0.97622831"
                           y3="5.68559"
                           yFract="0.96483309"
                           z3="0.14333"
                           zFract="0.02598276"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40052"
                           xFract="0.2376654"
                           y3="1.35607"
                           yFract="0.23012233"
                           z3="1.26558"
                           zFract="0.22942339"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03723"
                           xFract="0.00631786"
                           y3="5.83509"
                           yFract="0.99020294"
                           z3="2.66105"
                           zFract="0.48239315"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.19631"
                           xFract="0.20301138"
                           y3="1.39427"
                           yFract="0.23660479"
                           z3="4.28257"
                           zFract="0.77634108"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12587"
                           xFract="0.02135988"
                           y3="3.06581"
                           yFract="0.52026174"
                           z3="0.11711"
                           zFract="0.02122961"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77231"
                           xFract="0.30075741"
                           y3="4.5038"
                           yFract="0.76428573"
                           z3="1.36163"
                           zFract="0.24683527"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11596"
                           xFract="0.01967818"
                           y3="3.07913"
                           yFract="0.52252212"
                           z3="2.59523"
                           zFract="0.47046135"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58688"
                           xFract="0.26929032"
                           y3="4.43882"
                           yFract="0.75325875"
                           z3="4.14332"
                           zFract="0.75109795"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07581"
                           xFract="0.52195872"
                           y3="0.15741"
                           yFract="0.02671216"
                           z3="5.39786"
                           zFract="0.97852002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60888"
                           xFract="0.78211759"
                           y3="1.59864"
                           yFract="0.27128597"
                           z3="1.37746"
                           zFract="0.24970492"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9782"
                           xFract="0.5053945"
                           y3="0.13657"
                           yFract="0.02317565"
                           z3="2.87853"
                           zFract="0.52181776"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60298"
                           xFract="0.78111637"
                           y3="1.58693"
                           yFract="0.2692988"
                           z3="4.13615"
                           zFract="0.74979817"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88553"
                           xFract="0.48966859"
                           y3="2.79606"
                           yFract="0.47448571"
                           z3="5.44059"
                           zFract="0.98626608"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20713"
                           xFract="0.71394143"
                           y3="4.37562"
                           yFract="0.74253384"
                           z3="1.49683"
                           zFract="0.27134422"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79269"
                           xFract="0.47391383"
                           y3="2.85894"
                           yFract="0.48515632"
                           z3="2.82896"
                           zFract="0.51283175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.11072"
                           xFract="0.69758085"
                           y3="4.27382"
                           yFract="0.72525859"
                           z3="4.0046"
                           zFract="0.72595089"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s8s10s12s13s14;s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75167"
                           xFract="0.97604674"
                           y3="5.68241"
                           yFract="0.96429345"
                           z3="0.15003"
                           zFract="0.02719733"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41265"
                           xFract="0.23972384"
                           y3="1.36173"
                           yFract="0.23108282"
                           z3="1.2692"
                           zFract="0.23007963"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03537"
                           xFract="0.00600222"
                           y3="5.84185"
                           yFract="0.9913501"
                           z3="2.65364"
                           zFract="0.48104987"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.19661"
                           xFract="0.20306229"
                           y3="1.38778"
                           yFract="0.23550345"
                           z3="4.28414"
                           zFract="0.77662569"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13226"
                           xFract="0.02244425"
                           y3="3.06835"
                           yFract="0.52069277"
                           z3="0.11029"
                           zFract="0.01999329"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77072"
                           xFract="0.30048759"
                           y3="4.49616"
                           yFract="0.76298923"
                           z3="1.36836"
                           zFract="0.24805528"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11014"
                           xFract="0.01869053"
                           y3="3.07803"
                           yFract="0.52233545"
                           z3="2.59893"
                           zFract="0.47113208"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57444"
                           xFract="0.26717928"
                           y3="4.44383"
                           yFract="0.75410894"
                           z3="4.13934"
                           zFract="0.75037646"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07038"
                           xFract="0.52103726"
                           y3="0.15601"
                           yFract="0.02647458"
                           z3="5.40326"
                           zFract="0.97949893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60295"
                           xFract="0.78111128"
                           y3="1.60401"
                           yFract="0.27219724"
                           z3="1.36935"
                           zFract="0.24823474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98389"
                           xFract="0.50636008"
                           y3="0.13946"
                           yFract="0.02366608"
                           z3="2.87913"
                           zFract="0.52192653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60219"
                           xFract="0.78098231"
                           y3="1.57848"
                           yFract="0.26786485"
                           z3="4.14127"
                           zFract="0.75072632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87884"
                           xFract="0.48853331"
                           y3="2.79812"
                           yFract="0.47483529"
                           z3="5.42974"
                           zFract="0.9842992"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21039"
                           xFract="0.71449464"
                           y3="4.36711"
                           yFract="0.74108971"
                           z3="1.49596"
                           zFract="0.27118651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7922"
                           xFract="0.47383068"
                           y3="2.85833"
                           yFract="0.4850528"
                           z3="2.83655"
                           zFract="0.51420766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.12506"
                           xFract="0.70001432"
                           y3="4.28092"
                           yFract="0.72646344"
                           z3="4.00162"
                           zFract="0.72541068"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s8s10s12s13s14;s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75057"
                           xFract="0.97586007"
                           y3="5.67895"
                           yFract="0.9637063"
                           z3="0.15554"
                           zFract="0.02819617"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42495"
                           xFract="0.24181113"
                           y3="1.36726"
                           yFract="0.23202125"
                           z3="1.27345"
                           zFract="0.23085006"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03304"
                           xFract="0.00560682"
                           y3="5.84775"
                           yFract="0.99235132"
                           z3="2.6472"
                           zFract="0.47988243"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.19746"
                           xFract="0.20320653"
                           y3="1.38122"
                           yFract="0.23439023"
                           z3="4.28474"
                           zFract="0.77673446"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13794"
                           xFract="0.02340814"
                           y3="3.07197"
                           yFract="0.52130708"
                           z3="0.1029"
                           zFract="0.01865363"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76834"
                           xFract="0.30008371"
                           y3="4.48909"
                           yFract="0.76178947"
                           z3="1.37463"
                           zFract="0.2491919"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10482"
                           xFract="0.01778774"
                           y3="3.07721"
                           yFract="0.5221963"
                           z3="2.60374"
                           zFract="0.47200404"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56139"
                           xFract="0.26496472"
                           y3="4.44946"
                           yFract="0.75506434"
                           z3="4.13577"
                           zFract="0.74972929"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06526"
                           xFract="0.52016841"
                           y3="0.15446"
                           yFract="0.02621155"
                           z3="5.40914"
                           zFract="0.98056485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59581"
                           xFract="0.77989964"
                           y3="1.60881"
                           yFract="0.27301179"
                           z3="1.36153"
                           zFract="0.24681714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98929"
                           xFract="0.50727645"
                           y3="0.14345"
                           yFract="0.02434317"
                           z3="2.87904"
                           zFract="0.52191022"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60165"
                           xFract="0.78089067"
                           y3="1.57031"
                           yFract="0.26647842"
                           z3="4.14597"
                           zFract="0.75157834"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87245"
                           xFract="0.48744894"
                           y3="2.80002"
                           yFract="0.47515772"
                           z3="5.41981"
                           zFract="0.9824991"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21391"
                           xFract="0.71509198"
                           y3="4.35856"
                           yFract="0.73963879"
                           z3="1.4944"
                           zFract="0.27090371"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79127"
                           xFract="0.47367286"
                           y3="2.85557"
                           yFract="0.48458444"
                           z3="2.84305"
                           zFract="0.51538598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.1416"
                           xFract="0.70282112"
                           y3="4.28851"
                           yFract="0.72775145"
                           z3="3.9999"
                           zFract="0.72509888"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s8s10s12s13s14;s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74947"
                           xFract="0.9756734"
                           y3="5.67529"
                           yFract="0.9630852"
                           z3="0.15988"
                           zFract="0.02898293"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43729"
                           xFract="0.2439052"
                           y3="1.37266"
                           yFract="0.23293762"
                           z3="1.27831"
                           zFract="0.23173108"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03024"
                           xFract="0.00513167"
                           y3="5.8528"
                           yFract="0.99320829"
                           z3="2.6417"
                           zFract="0.4788854"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.19882"
                           xFract="0.20343732"
                           y3="1.37459"
                           yFract="0.23326514"
                           z3="4.28437"
                           zFract="0.77666739"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14288"
                           xFract="0.02424645"
                           y3="3.07652"
                           yFract="0.52207921"
                           z3="0.09506"
                           zFract="0.01723241"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76521"
                           xFract="0.29955256"
                           y3="4.48261"
                           yFract="0.76068983"
                           z3="1.38046"
                           zFract="0.25024876"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10001"
                           xFract="0.01697149"
                           y3="3.0766"
                           yFract="0.52209278"
                           z3="2.6096"
                           zFract="0.47306633"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54794"
                           xFract="0.26268228"
                           y3="4.45572"
                           yFract="0.75612665"
                           z3="4.13258"
                           zFract="0.74915101"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06046"
                           xFract="0.51935386"
                           y3="0.15268"
                           yFract="0.02590949"
                           z3="5.41545"
                           zFract="0.98170872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58759"
                           xFract="0.77850472"
                           y3="1.61308"
                           yFract="0.2737364"
                           z3="1.35402"
                           zFract="0.24545573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9944"
                           xFract="0.50814361"
                           y3="0.14843"
                           yFract="0.02518827"
                           z3="2.87824"
                           zFract="0.52176519"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60135"
                           xFract="0.78083976"
                           y3="1.56246"
                           yFract="0.26514629"
                           z3="4.15027"
                           zFract="0.75235784"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8664"
                           xFract="0.48642227"
                           y3="2.80182"
                           yFract="0.47546317"
                           z3="5.41077"
                           zFract="0.98086033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21762"
                           xFract="0.71572156"
                           y3="4.3500"
                           yFract="0.73818618"
                           z3="1.49216"
                           zFract="0.27049765"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78998"
                           xFract="0.47345395"
                           y3="2.85083"
                           yFract="0.48378007"
                           z3="2.84854"
                           zFract="0.5163812"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.16011"
                           xFract="0.70596223"
                           y3="4.29649"
                           yFract="0.72910564"
                           z3="3.9994"
                           zFract="0.72500824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s8s10s12s13s14;s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74841"
                           xFract="0.97549352"
                           y3="5.67152"
                           yFract="0.96244544"
                           z3="0.16308"
                           zFract="0.02956302"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4495"
                           xFract="0.24597721"
                           y3="1.37792"
                           yFract="0.23383023"
                           z3="1.28371"
                           zFract="0.23270999"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02701"
                           xFract="0.00458354"
                           y3="5.85706"
                           yFract="0.9939312"
                           z3="2.63713"
                           zFract="0.47805695"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.20063"
                           xFract="0.20374448"
                           y3="1.3679"
                           yFract="0.23212986"
                           z3="4.28311"
                           zFract="0.77643897"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14706"
                           xFract="0.02495578"
                           y3="3.08186"
                           yFract="0.52298539"
                           z3="0.08689"
                           zFract="0.01575135"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76141"
                           xFract="0.29890771"
                           y3="4.47676"
                           yFract="0.75969709"
                           z3="1.38585"
                           zFract="0.25122585"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09571"
                           xFract="0.01624179"
                           y3="3.07612"
                           yFract="0.52201133"
                           z3="2.61639"
                           zFract="0.47429722"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53426"
                           xFract="0.26036081"
                           y3="4.46257"
                           yFract="0.75728908"
                           z3="4.1297"
                           zFract="0.74862892"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05601"
                           xFract="0.5185987"
                           y3="0.15063"
                           yFract="0.02556161"
                           z3="5.42211"
                           zFract="0.98291604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57839"
                           xFract="0.7769435"
                           y3="1.61685"
                           yFract="0.27437617"
                           z3="1.34683"
                           zFract="0.24415233"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.99919"
                           xFract="0.50895646"
                           y3="0.15423"
                           yFract="0.02617252"
                           z3="2.87679"
                           zFract="0.52150234"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60131"
                           xFract="0.78083298"
                           y3="1.55498"
                           yFract="0.26387695"
                           z3="4.15419"
                           zFract="0.75306845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.86075"
                           xFract="0.48546347"
                           y3="2.80361"
                           yFract="0.47576693"
                           z3="5.40258"
                           zFract="0.97937566"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22139"
                           xFract="0.71636132"
                           y3="4.34146"
                           yFract="0.73673696"
                           z3="1.48929"
                           zFract="0.26997738"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78842"
                           xFract="0.47318922"
                           y3="2.84434"
                           yFract="0.48267873"
                           z3="2.85312"
                           zFract="0.51721146"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.18029"
                           xFract="0.70938674"
                           y3="4.30477"
                           yFract="0.73051074"
                           z3="4.00005"
                           zFract="0.72512607"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s8s10s12s13s14;s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74742"
                           xFract="0.97532552"
                           y3="5.66773"
                           yFract="0.96180229"
                           z3="0.16518"
                           zFract="0.02994371"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46141"
                           xFract="0.24799831"
                           y3="1.38304"
                           yFract="0.23469908"
                           z3="1.28958"
                           zFract="0.2337741"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02334"
                           xFract="0.00396075"
                           y3="5.86057"
                           yFract="0.99452684"
                           z3="2.63343"
                           zFract="0.47738622"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.20284"
                           xFract="0.20411951"
                           y3="1.36118"
                           yFract="0.23098949"
                           z3="4.28099"
                           zFract="0.77605466"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15046"
                           xFract="0.02553276"
                           y3="3.08782"
                           yFract="0.52399679"
                           z3="0.0785"
                           zFract="0.01423042"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75705"
                           xFract="0.29816782"
                           y3="4.47156"
                           yFract="0.75881466"
                           z3="1.39082"
                           zFract="0.25212681"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09191"
                           xFract="0.01559694"
                           y3="3.07567"
                           yFract="0.52193496"
                           z3="2.62399"
                           zFract="0.47567494"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52059"
                           xFract="0.25804104"
                           y3="4.4700"
                           yFract="0.75854994"
                           z3="4.12708"
                           zFract="0.74815397"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05193"
                           xFract="0.51790633"
                           y3="0.14824"
                           yFract="0.02515603"
                           z3="5.42904"
                           zFract="0.98417231"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.56838"
                           xFract="0.77524482"
                           y3="1.62016"
                           yFract="0.27493787"
                           z3="1.33999"
                           zFract="0.24291238"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.00366"
                           xFract="0.50971501"
                           y3="0.16069"
                           yFract="0.02726877"
                           z3="2.8747"
                           zFract="0.52112346"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60154"
                           xFract="0.78087201"
                           y3="1.54791"
                           yFract="0.26267719"
                           z3="4.15774"
                           zFract="0.75371199"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85554"
                           xFract="0.48457935"
                           y3="2.80545"
                           yFract="0.47607918"
                           z3="5.39521"
                           zFract="0.97803963"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22514"
                           xFract="0.71699769"
                           y3="4.3330"
                           yFract="0.73530131"
                           z3="1.48584"
                           zFract="0.26935196"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78671"
                           xFract="0.47289904"
                           y3="2.83635"
                           yFract="0.48132284"
                           z3="2.85693"
                           zFract="0.51790213"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20181"
                           xFract="0.71303864"
                           y3="4.31322"
                           yFract="0.73194469"
                           z3="4.00178"
                           zFract="0.72543968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s8s10s11s12s13s14;s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74653"
                           xFract="0.97517449"
                           y3="5.66404"
                           yFract="0.9611761"
                           z3="0.16624"
                           zFract="0.03013586"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47284"
                           xFract="0.24993796"
                           y3="1.3880"
                           yFract="0.23554079"
                           z3="1.29582"
                           zFract="0.23490528"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01928"
                           xFract="0.00327178"
                           y3="5.86336"
                           yFract="0.9950003"
                           z3="2.63057"
                           zFract="0.47686776"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.20539"
                           xFract="0.20455224"
                           y3="1.35447"
                           yFract="0.22985081"
                           z3="4.27811"
                           zFract="0.77553258"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15308"
                           xFract="0.02597737"
                           y3="3.09422"
                           yFract="0.52508286"
                           z3="0.07001"
                           zFract="0.01269136"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75222"
                           xFract="0.29734818"
                           y3="4.46701"
                           yFract="0.75804254"
                           z3="1.39539"
                           zFract="0.25295525"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08862"
                           xFract="0.01503863"
                           y3="3.07517"
                           yFract="0.52185011"
                           z3="2.63227"
                           zFract="0.47717593"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50714"
                           xFract="0.2557586"
                           y3="4.47793"
                           yFract="0.75989564"
                           z3="4.12468"
                           zFract="0.7477189"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04824"
                           xFract="0.51728015"
                           y3="0.14548"
                           yFract="0.02468766"
                           z3="5.43616"
                           zFract="0.98546301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55772"
                           xFract="0.77343584"
                           y3="1.62305"
                           yFract="0.27542829"
                           z3="1.33352"
                           zFract="0.24173951"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.00782"
                           xFract="0.51042095"
                           y3="0.16761"
                           yFract="0.02844308"
                           z3="2.87205"
                           zFract="0.52064307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60203"
                           xFract="0.78095516"
                           y3="1.54129"
                           yFract="0.26155379"
                           z3="4.16094"
                           zFract="0.75429209"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85082"
                           xFract="0.48377837"
                           y3="2.80741"
                           yFract="0.47641178"
                           z3="5.38863"
                           zFract="0.97684681"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22877"
                           xFract="0.71761369"
                           y3="4.32463"
                           yFract="0.73388094"
                           z3="1.48188"
                           zFract="0.2686341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78495"
                           xFract="0.47260037"
                           y3="2.82716"
                           yFract="0.47976332"
                           z3="2.86006"
                           zFract="0.51846954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2243"
                           xFract="0.71685514"
                           y3="4.32173"
                           yFract="0.73338882"
                           z3="4.00447"
                           zFract="0.72592732"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s8s10s11s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74578"
                           xFract="0.97504721"
                           y3="5.66055"
                           yFract="0.96058386"
                           z3="0.16632"
                           zFract="0.03015037"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48362"
                           xFract="0.25176731"
                           y3="1.3928"
                           yFract="0.23635534"
                           z3="1.30235"
                           zFract="0.23608903"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01484"
                           xFract="0.00251832"
                           y3="5.86549"
                           yFract="0.99536176"
                           z3="2.62846"
                           zFract="0.47648526"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.20822"
                           xFract="0.20503248"
                           y3="1.3478"
                           yFract="0.22871893"
                           z3="4.27456"
                           zFract="0.77488904"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15491"
                           xFract="0.02628791"
                           y3="3.10087"
                           yFract="0.52621135"
                           z3="0.06155"
                           zFract="0.01115774"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74701"
                           xFract="0.29646405"
                           y3="4.46313"
                           yFract="0.75738411"
                           z3="1.39958"
                           zFract="0.25371481"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08583"
                           xFract="0.01456518"
                           y3="3.07454"
                           yFract="0.5217432"
                           z3="2.64108"
                           zFract="0.478773"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49412"
                           xFract="0.25354913"
                           y3="4.48633"
                           yFract="0.7613211"
                           z3="4.12244"
                           zFract="0.74731284"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04496"
                           xFract="0.51672354"
                           y3="0.14233"
                           yFract="0.02415311"
                           z3="5.44338"
                           zFract="0.98677185"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54658"
                           xFract="0.77154541"
                           y3="1.62558"
                           yFract="0.27585763"
                           z3="1.32745"
                           zFract="0.24063914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01167"
                           xFract="0.51107429"
                           y3="0.17481"
                           yFract="0.0296649"
                           z3="2.86888"
                           zFract="0.52006842"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60278"
                           xFract="0.78108243"
                           y3="1.53516"
                           yFract="0.26051354"
                           z3="4.16383"
                           zFract="0.75481598"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84661"
                           xFract="0.48306394"
                           y3="2.80956"
                           yFract="0.47677663"
                           z3="5.38279"
                           zFract="0.97578814"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23217"
                           xFract="0.71819067"
                           y3="4.3164"
                           yFract="0.73248433"
                           z3="1.47749"
                           zFract="0.26783828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78325"
                           xFract="0.47231188"
                           y3="2.81706"
                           yFract="0.47804937"
                           z3="2.86265"
                           zFract="0.51893905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24742"
                           xFract="0.72077856"
                           y3="4.33019"
                           yFract="0.73482446"
                           z3="4.0080"
                           zFract="0.72656724"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s8s10s11s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74517"
                           xFract="0.9749437"
                           y3="5.65737"
                           yFract="0.96004422"
                           z3="0.16553"
                           zFract="0.03000715"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49359"
                           xFract="0.25345919"
                           y3="1.39741"
                           yFract="0.23713764"
                           z3="1.30906"
                           zFract="0.23730542"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01004"
                           xFract="0.00170377"
                           y3="5.86702"
                           yFract="0.9956214"
                           z3="2.62702"
                           zFract="0.47622422"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.21128"
                           xFract="0.20555176"
                           y3="1.3412"
                           yFract="0.22759892"
                           z3="4.27043"
                           zFract="0.77414035"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15596"
                           xFract="0.0264661"
                           y3="3.10756"
                           yFract="0.52734663"
                           z3="0.05326"
                           zFract="0.00965493"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74152"
                           xFract="0.29553241"
                           y3="4.4599"
                           yFract="0.75683599"
                           z3="1.40342"
                           zFract="0.25441093"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08352"
                           xFract="0.01417317"
                           y3="3.07369"
                           yFract="0.52159896"
                           z3="2.65028"
                           zFract="0.48044077"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48175"
                           xFract="0.25144997"
                           y3="4.4951"
                           yFract="0.76280935"
                           z3="4.12029"
                           zFract="0.74692309"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0421"
                           xFract="0.5162382"
                           y3="0.13876"
                           yFract="0.02354729"
                           z3="5.45059"
                           zFract="0.98807887"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53515"
                           xFract="0.76960576"
                           y3="1.62777"
                           yFract="0.27622927"
                           z3="1.32178"
                           zFract="0.23961129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01523"
                           xFract="0.51167842"
                           y3="0.18207"
                           yFract="0.03089691"
                           z3="2.86528"
                           zFract="0.51941581"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60376"
                           xFract="0.78124874"
                           y3="1.52955"
                           yFract="0.25956153"
                           z3="4.16642"
                           zFract="0.7552855"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84292"
                           xFract="0.48243776"
                           y3="2.81193"
                           yFract="0.47717882"
                           z3="5.37764"
                           zFract="0.97485455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23527"
                           xFract="0.71871673"
                           y3="4.30836"
                           yFract="0.73111996"
                           z3="1.47275"
                           zFract="0.26697902"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7817"
                           xFract="0.47204885"
                           y3="2.80638"
                           yFract="0.47623699"
                           z3="2.86481"
                           zFract="0.51933061"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2708"
                           xFract="0.7247461"
                           y3="4.3385"
                           yFract="0.73623465"
                           z3="4.01225"
                           zFract="0.72733768"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s8s10s11s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74474"
                           xFract="0.97487073"
                           y3="5.6546"
                           yFract="0.95957415"
                           z3="0.16397"
                           zFract="0.02972436"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50261"
                           xFract="0.25498987"
                           y3="1.40182"
                           yFract="0.23788601"
                           z3="1.31582"
                           zFract="0.23853086"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00492"
                           xFract="0.00083491"
                           y3="5.86802"
                           yFract="0.99579109"
                           z3="2.62616"
                           zFract="0.47606832"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.21451"
                           xFract="0.20609988"
                           y3="1.33474"
                           yFract="0.22650267"
                           z3="4.26585"
                           zFract="0.77331009"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15627"
                           xFract="0.0265187"
                           y3="3.11411"
                           yFract="0.52845815"
                           z3="0.04522"
                           zFract="0.00819745"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73584"
                           xFract="0.29456853"
                           y3="4.4573"
                           yFract="0.75639477"
                           z3="1.40694"
                           zFract="0.25504903"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08167"
                           xFract="0.01385923"
                           y3="3.07257"
                           yFract="0.5214089"
                           z3="2.6597"
                           zFract="0.48214842"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47019"
                           xFract="0.24948826"
                           y3="4.50419"
                           yFract="0.76435191"
                           z3="4.11822"
                           zFract="0.74654784"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03965"
                           xFract="0.51582244"
                           y3="0.13477"
                           yFract="0.0228702"
                           z3="5.4577"
                           zFract="0.98936777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52362"
                           xFract="0.76764914"
                           y3="1.62966"
                           yFract="0.27655"
                           z3="1.31655"
                           zFract="0.2386632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01853"
                           xFract="0.51223842"
                           y3="0.18921"
                           yFract="0.03210855"
                           z3="2.86132"
                           zFract="0.51869795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60496"
                           xFract="0.78145237"
                           y3="1.52449"
                           yFract="0.25870286"
                           z3="4.16875"
                           zFract="0.75570788"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83975"
                           xFract="0.48189982"
                           y3="2.81457"
                           yFract="0.47762682"
                           z3="5.37314"
                           zFract="0.9740388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2380"
                           xFract="0.71918001"
                           y3="4.30053"
                           yFract="0.72979122"
                           z3="1.46776"
                           zFract="0.26607443"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78039"
                           xFract="0.47182654"
                           y3="2.79541"
                           yFract="0.47437541"
                           z3="2.86663"
                           zFract="0.51966054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.29411"
                           xFract="0.72870176"
                           y3="4.34659"
                           yFract="0.73760751"
                           z3="4.01707"
                           zFract="0.72821144"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s3s5;s2s4s5s6;s3s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s8s10s11s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74449"
                           xFract="0.9748283"
                           y3="5.65232"
                           yFract="0.95918724"
                           z3="0.16177"
                           zFract="0.02932554"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51055"
                           xFract="0.25633727"
                           y3="1.40602"
                           yFract="0.23859874"
                           z3="1.32253"
                           zFract="0.23974725"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.89232"
                           xFract="0.99991475"
                           y3="5.86855"
                           yFract="0.99588103"
                           z3="2.62577"
                           zFract="0.47599762"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.21787"
                           xFract="0.20667007"
                           y3="1.32844"
                           yFract="0.22543357"
                           z3="4.26091"
                           zFract="0.77241457"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15587"
                           xFract="0.02645082"
                           y3="3.12034"
                           yFract="0.52951537"
                           z3="0.03755"
                           zFract="0.00680704"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73005"
                           xFract="0.29358598"
                           y3="4.4553"
                           yFract="0.75605538"
                           z3="1.41018"
                           zFract="0.25563637"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08026"
                           xFract="0.01361996"
                           y3="3.07111"
                           yFract="0.52116114"
                           z3="2.66923"
                           zFract="0.48387602"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45962"
                           xFract="0.24769455"
                           y3="4.51351"
                           yFract="0.76593349"
                           z3="4.11616"
                           zFract="0.7461744"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0376"
                           xFract="0.51547456"
                           y3="0.13037"
                           yFract="0.02212352"
                           z3="5.46463"
                           zFract="0.99062403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51215"
                           xFract="0.7657027"
                           y3="1.63131"
                           yFract="0.27683"
                           z3="1.31176"
                           zFract="0.23779487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02161"
                           xFract="0.51276109"
                           y3="0.19604"
                           yFract="0.03326759"
                           z3="2.85708"
                           zFract="0.51792932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60635"
                           xFract="0.78168825"
                           y3="1.51998"
                           yFract="0.25793752"
                           z3="4.17085"
                           zFract="0.75608856"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83708"
                           xFract="0.48144672"
                           y3="2.81751"
                           yFract="0.47812573"
                           z3="5.36922"
                           zFract="0.97332818"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24031"
                           xFract="0.71957201"
                           y3="4.29293"
                           yFract="0.72850152"
                           z3="1.46261"
                           zFract="0.26514085"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7794"
                           xFract="0.47165854"
                           y3="2.78446"
                           yFract="0.47251722"
                           z3="2.86821"
                           zFract="0.51994696"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31704"
                           xFract="0.73259293"
                           y3="4.35438"
                           yFract="0.73892946"
                           z3="4.02235"
                           zFract="0.7291686"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74444"
                           xFract="0.97481982"
                           y3="5.65063"
                           yFract="0.95890045"
                           z3="0.15904"
                           zFract="0.02883065"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51732"
                           xFract="0.25748613"
                           y3="1.4100"
                           yFract="0.23927414"
                           z3="1.32908"
                           zFract="0.24093463"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.88663"
                           xFract="0.99894917"
                           y3="5.86868"
                           yFract="0.99590309"
                           z3="2.62575"
                           zFract="0.47599399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22131"
                           xFract="0.20725383"
                           y3="1.32236"
                           yFract="0.22440181"
                           z3="4.25573"
                           zFract="0.77147555"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15483"
                           xFract="0.02627434"
                           y3="3.12612"
                           yFract="0.53049622"
                           z3="0.03032"
                           zFract="0.00549639"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72423"
                           xFract="0.29259833"
                           y3="4.45385"
                           yFract="0.75580931"
                           z3="1.41317"
                           zFract="0.2561784"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07927"
                           xFract="0.01345196"
                           y3="3.06926"
                           yFract="0.5208472"
                           z3="2.67871"
                           zFract="0.48559454"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45013"
                           xFract="0.24608412"
                           y3="4.5230"
                           yFract="0.76754393"
                           z3="4.11409"
                           zFract="0.74579915"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03595"
                           xFract="0.51519456"
                           y3="0.12558"
                           yFract="0.02131067"
                           z3="5.47131"
                           zFract="0.99183498"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50088"
                           xFract="0.76379021"
                           y3="1.63274"
                           yFract="0.27707267"
                           z3="1.30742"
                           zFract="0.23700812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02451"
                           xFract="0.51325321"
                           y3="0.20239"
                           yFract="0.03434517"
                           z3="2.85262"
                           zFract="0.51712082"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60791"
                           xFract="0.78195298"
                           y3="1.51603"
                           yFract="0.25726722"
                           z3="4.17274"
                           zFract="0.75643118"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8349"
                           xFract="0.48107678"
                           y3="2.82076"
                           yFract="0.47867725"
                           z3="5.36582"
                           zFract="0.97271183"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24217"
                           xFract="0.71988765"
                           y3="4.28559"
                           yFract="0.72725593"
                           z3="1.45738"
                           zFract="0.26419276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77879"
                           xFract="0.47155503"
                           y3="2.77376"
                           yFract="0.47070145"
                           z3="2.86965"
                           zFract="0.520208"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33931"
                           xFract="0.73637211"
                           y3="4.36183"
                           yFract="0.74019371"
                           z3="4.02796"
                           zFract="0.73018557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74459"
                           xFract="0.97484527"
                           y3="5.64959"
                           yFract="0.95872397"
                           z3="0.15592"
                           zFract="0.02826506"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52285"
                           xFract="0.25842456"
                           y3="1.41374"
                           yFract="0.23990881"
                           z3="1.33536"
                           zFract="0.24207306"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.88067"
                           xFract="0.99793777"
                           y3="5.86848"
                           yFract="0.99586916"
                           z3="2.62598"
                           zFract="0.47603569"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22481"
                           xFract="0.20784777"
                           y3="1.31651"
                           yFract="0.22340908"
                           z3="4.25041"
                           zFract="0.77051114"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1532"
                           xFract="0.02599773"
                           y3="3.13131"
                           yFract="0.53137696"
                           z3="0.02359"
                           zFract="0.00427638"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71844"
                           xFract="0.29161578"
                           y3="4.45291"
                           yFract="0.7556498"
                           z3="1.41596"
                           zFract="0.25668417"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07866"
                           xFract="0.01334844"
                           y3="3.06699"
                           yFract="0.52046198"
                           z3="2.68804"
                           zFract="0.48728588"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44182"
                           xFract="0.24467393"
                           y3="4.53259"
                           yFract="0.76917133"
                           z3="4.11199"
                           zFract="0.74541847"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03467"
                           xFract="0.51497734"
                           y3="0.1204"
                           yFract="0.02043164"
                           z3="5.47768"
                           zFract="0.99298973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48995"
                           xFract="0.76193541"
                           y3="1.63398"
                           yFract="0.27728309"
                           z3="1.30353"
                           zFract="0.23630294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02727"
                           xFract="0.51372158"
                           y3="0.20814"
                           yFract="0.03532094"
                           z3="2.84803"
                           zFract="0.51628875"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60961"
                           xFract="0.78224147"
                           y3="1.51262"
                           yFract="0.25668855"
                           z3="4.17447"
                           zFract="0.7567448"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83317"
                           xFract="0.4807832"
                           y3="2.82434"
                           yFract="0.47928477"
                           z3="5.36289"
                           zFract="0.97218068"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24355"
                           xFract="0.72012183"
                           y3="4.27852"
                           yFract="0.72605617"
                           z3="1.45216"
                           zFract="0.26324648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7786"
                           xFract="0.47152279"
                           y3="2.76354"
                           yFract="0.46896713"
                           z3="2.87101"
                           zFract="0.52045454"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36073"
                           xFract="0.74000704"
                           y3="4.3689"
                           yFract="0.74139347"
                           z3="4.03379"
                           zFract="0.73124243"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74494"
                           xFract="0.97490467"
                           y3="5.64927"
                           yFract="0.95866966"
                           z3="0.15254"
                           zFract="0.02765234"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52709"
                           xFract="0.25914408"
                           y3="1.41723"
                           yFract="0.24050106"
                           z3="1.34128"
                           zFract="0.24314623"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87447"
                           xFract="0.99688565"
                           y3="5.86801"
                           yFract="0.9957894"
                           z3="2.62638"
                           zFract="0.4761082"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22833"
                           xFract="0.20844511"
                           y3="1.31095"
                           yFract="0.22246556"
                           z3="4.24503"
                           zFract="0.76953586"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15106"
                           xFract="0.02563458"
                           y3="3.13581"
                           yFract="0.5321406"
                           z3="0.01739"
                           zFract="0.00315245"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71271"
                           xFract="0.29064341"
                           y3="4.45243"
                           yFract="0.75556834"
                           z3="1.41857"
                           zFract="0.25715731"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07841"
                           xFract="0.01330602"
                           y3="3.06429"
                           yFract="0.5200038"
                           z3="2.69713"
                           zFract="0.48893371"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43475"
                           xFract="0.24347417"
                           y3="4.54223"
                           yFract="0.77080722"
                           z3="4.10981"
                           zFract="0.74502328"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03374"
                           xFract="0.51481953"
                           y3="0.11486"
                           yFract="0.01949151"
                           z3="5.4837"
                           zFract="0.99408103"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47945"
                           xFract="0.76015358"
                           y3="1.63507"
                           yFract="0.27746806"
                           z3="1.30007"
                           zFract="0.23567572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02994"
                           xFract="0.51417467"
                           y3="0.21315"
                           yFract="0.03617112"
                           z3="2.84335"
                           zFract="0.51544036"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6114"
                           xFract="0.78254523"
                           y3="1.50975"
                           yFract="0.25620151"
                           z3="4.17607"
                           zFract="0.75703484"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83185"
                           xFract="0.4805592"
                           y3="2.82825"
                           yFract="0.47994829"
                           z3="5.36038"
                           zFract="0.97172567"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24447"
                           xFract="0.72027795"
                           y3="4.27173"
                           yFract="0.72490392"
                           z3="1.44701"
                           zFract="0.26231289"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77887"
                           xFract="0.4715686"
                           y3="2.75399"
                           yFract="0.46734652"
                           z3="2.87236"
                           zFract="0.52069927"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3811"
                           xFract="0.74346379"
                           y3="4.37556"
                           yFract="0.74252366"
                           z3="4.03974"
                           zFract="0.73232104"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7455"
                           xFract="0.9749997"
                           y3="5.6497"
                           yFract="0.95874263"
                           z3="0.14902"
                           zFract="0.02701423"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53002"
                           xFract="0.25964129"
                           y3="1.42047"
                           yFract="0.24105088"
                           z3="1.34676"
                           zFract="0.24413964"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86804"
                           xFract="0.99579449"
                           y3="5.86732"
                           yFract="0.99567231"
                           z3="2.62683"
                           zFract="0.47618978"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23186"
                           xFract="0.20904414"
                           y3="1.30568"
                           yFract="0.22157125"
                           z3="4.23967"
                           zFract="0.7685642"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14848"
                           xFract="0.02519675"
                           y3="3.13956"
                           yFract="0.53277697"
                           z3="0.01175"
                           zFract="0.00213003"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70708"
                           xFract="0.28968801"
                           y3="4.45236"
                           yFract="0.75555646"
                           z3="1.42105"
                           zFract="0.25760688"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07849"
                           xFract="0.01331959"
                           y3="3.06114"
                           yFract="0.51946925"
                           z3="2.70591"
                           zFract="0.49052534"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42895"
                           xFract="0.24248992"
                           y3="4.55186"
                           yFract="0.77244141"
                           z3="4.10755"
                           zFract="0.74461359"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03313"
                           xFract="0.51471601"
                           y3="0.10899"
                           yFract="0.01849538"
                           z3="5.48933"
                           zFract="0.99510163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46947"
                           xFract="0.75846"
                           y3="1.63602"
                           yFract="0.27762928"
                           z3="1.29703"
                           zFract="0.23512463"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03256"
                           xFract="0.51461928"
                           y3="0.21735"
                           yFract="0.03688385"
                           z3="2.83863"
                           zFract="0.51458472"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61326"
                           xFract="0.78286087"
                           y3="1.50738"
                           yFract="0.25579933"
                           z3="4.17758"
                           zFract="0.75730857"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83089"
                           xFract="0.48039629"
                           y3="2.83249"
                           yFract="0.48066781"
                           z3="5.35823"
                           zFract="0.97133592"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24493"
                           xFract="0.72035601"
                           y3="4.26521"
                           yFract="0.72379749"
                           z3="1.44199"
                           zFract="0.26140287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77963"
                           xFract="0.47169757"
                           y3="2.74525"
                           yFract="0.46586336"
                           z3="2.87376"
                           zFract="0.52095306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40028"
                           xFract="0.74671859"
                           y3="4.38179"
                           yFract="0.74358088"
                           z3="4.04573"
                           zFract="0.7334069"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74628"
                           xFract="0.97513206"
                           y3="5.65093"
                           yFract="0.95895136"
                           z3="0.14546"
                           zFract="0.02636888"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53163"
                           xFract="0.25991451"
                           y3="1.42346"
                           yFract="0.24155828"
                           z3="1.35173"
                           zFract="0.2450406"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86137"
                           xFract="0.9946626"
                           y3="5.86648"
                           yFract="0.99552976"
                           z3="2.62726"
                           zFract="0.47626773"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2354"
                           xFract="0.20964487"
                           y3="1.30072"
                           yFract="0.22072955"
                           z3="4.23438"
                           zFract="0.76760524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14554"
                           xFract="0.02469784"
                           y3="3.1425"
                           yFract="0.53327588"
                           z3="0.00669"
                           zFract="0.00121276"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70158"
                           xFract="0.28875468"
                           y3="4.45266"
                           yFract="0.75560737"
                           z3="1.42341"
                           zFract="0.2580347"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07888"
                           xFract="0.01338578"
                           y3="3.05753"
                           yFract="0.51885664"
                           z3="2.71433"
                           zFract="0.49205171"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42442"
                           xFract="0.24172119"
                           y3="4.56142"
                           yFract="0.77406372"
                           z3="4.10518"
                           zFract="0.74418396"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03281"
                           xFract="0.51466171"
                           y3="0.1028"
                           yFract="0.01744495"
                           z3="5.49455"
                           zFract="0.99604791"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46006"
                           xFract="0.75686314"
                           y3="1.63687"
                           yFract="0.27777352"
                           z3="1.29439"
                           zFract="0.23464605"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03517"
                           xFract="0.51506219"
                           y3="0.22065"
                           yFract="0.03744386"
                           z3="2.83392"
                           zFract="0.5137309"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61515"
                           xFract="0.7831816"
                           y3="1.50549"
                           yFract="0.2554786"
                           z3="4.17902"
                           zFract="0.75756962"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83025"
                           xFract="0.48028769"
                           y3="2.83705"
                           yFract="0.48144163"
                           z3="5.35639"
                           zFract="0.97100237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24495"
                           xFract="0.72035941"
                           y3="4.25897"
                           yFract="0.72273857"
                           z3="1.43715"
                           zFract="0.26052548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78089"
                           xFract="0.47191139"
                           y3="2.73744"
                           yFract="0.46453802"
                           z3="2.87526"
                           zFract="0.52122498"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41818"
                           xFract="0.74975619"
                           y3="4.38761"
                           yFract="0.74456852"
                           z3="4.05168"
                           zFract="0.73448552"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74728"
                           xFract="0.97530176"
                           y3="5.65299"
                           yFract="0.95930094"
                           z3="0.14199"
                           zFract="0.02573984"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53195"
                           xFract="0.25996881"
                           y3="1.4262"
                           yFract="0.24202325"
                           z3="1.35614"
                           zFract="0.24584004"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.85448"
                           xFract="0.99349338"
                           y3="5.86552"
                           yFract="0.99536685"
                           z3="2.62758"
                           zFract="0.47632573"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23894"
                           xFract="0.21024561"
                           y3="1.29607"
                           yFract="0.21994045"
                           z3="4.22922"
                           zFract="0.76666983"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14231"
                           xFract="0.02414972"
                           y3="3.1446"
                           yFract="0.53363224"
                           z3="0.00221"
                           zFract="0.00040063"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69619"
                           xFract="0.28784"
                           y3="4.45327"
                           yFract="0.75571089"
                           z3="1.4257"
                           zFract="0.25844983"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07955"
                           xFract="0.01349947"
                           y3="3.05346"
                           yFract="0.51816597"
                           z3="2.72234"
                           zFract="0.49350376"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42117"
                           xFract="0.24116967"
                           y3="4.57088"
                           yFract="0.77566907"
                           z3="4.10271"
                           zFract="0.7437362"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03277"
                           xFract="0.51465492"
                           y3="0.09634"
                           yFract="0.0163487"
                           z3="5.49937"
                           zFract="0.99692168"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45126"
                           xFract="0.7553698"
                           y3="1.63764"
                           yFract="0.27790419"
                           z3="1.29213"
                           zFract="0.23423636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03783"
                           xFract="0.51551359"
                           y3="0.22302"
                           yFract="0.03784604"
                           z3="2.82924"
                           zFract="0.51288251"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61704"
                           xFract="0.78350233"
                           y3="1.50405"
                           yFract="0.25523423"
                           z3="4.18043"
                           zFract="0.75782522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82988"
                           xFract="0.4802249"
                           y3="2.84193"
                           yFract="0.48226976"
                           z3="5.35482"
                           zFract="0.97071776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24457"
                           xFract="0.72029492"
                           y3="4.2530"
                           yFract="0.72172548"
                           z3="1.43252"
                           zFract="0.25968615"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78265"
                           xFract="0.47221006"
                           y3="2.73063"
                           yFract="0.46338237"
                           z3="2.87689"
                           zFract="0.52152046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.43472"
                           xFract="0.75256299"
                           y3="4.3930"
                           yFract="0.74548319"
                           z3="4.05754"
                           zFract="0.73554781"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7485"
                           xFract="0.97550879"
                           y3="5.65589"
                           yFract="0.95979306"
                           z3="0.13868"
                           zFract="0.02513981"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53098"
                           xFract="0.2598042"
                           y3="1.42869"
                           yFract="0.2424458"
                           z3="1.35996"
                           zFract="0.24653253"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84736"
                           xFract="0.99228513"
                           y3="5.8645"
                           yFract="0.99519376"
                           z3="2.62772"
                           zFract="0.47635111"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2425"
                           xFract="0.21084973"
                           y3="1.29173"
                           yFract="0.21920396"
                           z3="4.2242"
                           zFract="0.76575981"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13887"
                           xFract="0.02356596"
                           y3="3.14583"
                           yFract="0.53384097"
                           z3="5.51464"
                           zFract="0.99968981"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69092"
                           xFract="0.28694569"
                           y3="4.45415"
                           yFract="0.75586022"
                           z3="1.42793"
                           zFract="0.25885408"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08048"
                           xFract="0.01365729"
                           y3="3.04895"
                           yFract="0.51740063"
                           z3="2.72993"
                           zFract="0.49487967"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41917"
                           xFract="0.24083027"
                           y3="4.58018"
                           yFract="0.77724726"
                           z3="4.10012"
                           zFract="0.74326668"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03296"
                           xFract="0.51468716"
                           y3="0.0896"
                           yFract="0.01520494"
                           z3="5.50377"
                           zFract="0.9977193"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44309"
                           xFract="0.75398336"
                           y3="1.63835"
                           yFract="0.27802467"
                           z3="1.29021"
                           zFract="0.2338883"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04056"
                           xFract="0.51597687"
                           y3="0.2244"
                           yFract="0.03808022"
                           z3="2.82461"
                           zFract="0.51204319"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61889"
                           xFract="0.78381627"
                           y3="1.50302"
                           yFract="0.25505945"
                           z3="4.18183"
                           zFract="0.75807901"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82973"
                           xFract="0.48019944"
                           y3="2.84713"
                           yFract="0.48315219"
                           z3="5.35348"
                           zFract="0.97047485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24381"
                           xFract="0.72016595"
                           y3="4.24727"
                           yFract="0.72075311"
                           z3="1.42814"
                           zFract="0.25889215"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78491"
                           xFract="0.47259358"
                           y3="2.7249"
                           yFract="0.46241"
                           z3="2.87868"
                           zFract="0.52184495"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.44985"
                           xFract="0.75513052"
                           y3="4.39798"
                           yFract="0.74632829"
                           z3="4.06324"
                           zFract="0.7365811"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s4;;s2s4s9s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74995"
                           xFract="0.97575485"
                           y3="5.65967"
                           yFract="0.96043452"
                           z3="0.13563"
                           zFract="0.0245869"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52877"
                           xFract="0.25942917"
                           y3="1.43094"
                           yFract="0.24282762"
                           z3="1.36316"
                           zFract="0.24711262"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84001"
                           xFract="0.99103785"
                           y3="5.86345"
                           yFract="0.99501557"
                           z3="2.62762"
                           zFract="0.47633299"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24609"
                           xFract="0.21145895"
                           y3="1.28771"
                           yFract="0.21852178"
                           z3="4.21937"
                           zFract="0.76488423"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13528"
                           xFract="0.02295674"
                           y3="3.1462"
                           yFract="0.53390376"
                           z3="5.51128"
                           zFract="0.99908071"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68574"
                           xFract="0.28606666"
                           y3="4.45526"
                           yFract="0.75604859"
                           z3="1.43014"
                           zFract="0.25925471"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08167"
                           xFract="0.01385923"
                           y3="3.0440"
                           yFract="0.51656063"
                           z3="2.73708"
                           zFract="0.49617581"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41838"
                           xFract="0.24069621"
                           y3="4.58931"
                           yFract="0.7787966"
                           z3="4.09742"
                           zFract="0.74277723"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03337"
                           xFract="0.51475674"
                           y3="0.08262"
                           yFract="0.01402045"
                           z3="5.50778"
                           zFract="0.99844623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43557"
                           xFract="0.75270723"
                           y3="1.6390"
                           yFract="0.27813498"
                           z3="1.28863"
                           zFract="0.23360188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0434"
                           xFract="0.51645881"
                           y3="0.22478"
                           yFract="0.03814471"
                           z3="2.82005"
                           zFract="0.51121655"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62066"
                           xFract="0.78411663"
                           y3="1.50238"
                           yFract="0.25495084"
                           z3="4.18325"
                           zFract="0.75833643"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82974"
                           xFract="0.48020114"
                           y3="2.85264"
                           yFract="0.48408722"
                           z3="5.35233"
                           zFract="0.97026637"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24272"
                           xFract="0.71998098"
                           y3="4.24179"
                           yFract="0.71982316"
                           z3="1.42401"
                           zFract="0.25814347"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78768"
                           xFract="0.47306364"
                           y3="2.72029"
                           yFract="0.4616277"
                           z3="2.88065"
                           zFract="0.52220207"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.46354"
                           xFract="0.75745369"
                           y3="4.40254"
                           yFract="0.74710211"
                           z3="4.06875"
                           zFract="0.73757995"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75165"
                           xFract="0.97604334"
                           y3="5.66431"
                           yFract="0.96122192"
                           z3="0.13291"
                           zFract="0.02409383"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52534"
                           xFract="0.2588471"
                           y3="1.43295"
                           yFract="0.24316871"
                           z3="1.36571"
                           zFract="0.24757489"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.83239"
                           xFract="0.98974476"
                           y3="5.86239"
                           yFract="0.99483569"
                           z3="2.62724"
                           zFract="0.4762641"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24973"
                           xFract="0.21207665"
                           y3="1.28402"
                           yFract="0.21789559"
                           z3="4.21472"
                           zFract="0.76404129"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13161"
                           xFract="0.02233395"
                           y3="3.14571"
                           yFract="0.53382061"
                           z3="5.50847"
                           zFract="0.99857132"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68065"
                           xFract="0.2852029"
                           y3="4.45657"
                           yFract="0.75627089"
                           z3="1.43235"
                           zFract="0.25965534"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08309"
                           xFract="0.0141002"
                           y3="3.03861"
                           yFract="0.51564595"
                           z3="2.74378"
                           zFract="0.49739038"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41878"
                           xFract="0.24076409"
                           y3="4.59823"
                           yFract="0.78031031"
                           z3="4.09459"
                           zFract="0.74226421"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03399"
                           xFract="0.51486195"
                           y3="0.0754"
                           yFract="0.01279523"
                           z3="5.5114"
                           zFract="0.99910246"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42871"
                           xFract="0.75154311"
                           y3="1.63962"
                           yFract="0.27824019"
                           z3="1.28734"
                           zFract="0.23336803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04638"
                           xFract="0.51696451"
                           y3="0.22414"
                           yFract="0.0380361"
                           z3="2.81554"
                           zFract="0.51039898"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62233"
                           xFract="0.78440003"
                           y3="1.50209"
                           yFract="0.25490163"
                           z3="4.18471"
                           zFract="0.7586011"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82989"
                           xFract="0.48022659"
                           y3="2.85847"
                           yFract="0.48507656"
                           z3="5.35136"
                           zFract="0.97009053"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24132"
                           xFract="0.7197434"
                           y3="4.23654"
                           yFract="0.71893225"
                           z3="1.42017"
                           zFract="0.25744735"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79094"
                           xFract="0.47361686"
                           y3="2.71683"
                           yFract="0.46104054"
                           z3="2.88281"
                           zFract="0.52259364"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47579"
                           xFract="0.75953249"
                           y3="4.4067"
                           yFract="0.74780805"
                           z3="4.07404"
                           zFract="0.73853892"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75361"
                           xFract="0.97637595"
                           y3="5.66985"
                           yFract="0.96216205"
                           z3="0.13057"
                           zFract="0.02366963"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52074"
                           xFract="0.25806649"
                           y3="1.43473"
                           yFract="0.24347077"
                           z3="1.36762"
                           zFract="0.24792113"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82452"
                           xFract="0.98840923"
                           y3="5.86135"
                           yFract="0.99465921"
                           z3="2.62653"
                           zFract="0.47613539"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25345"
                           xFract="0.21270792"
                           y3="1.28065"
                           yFract="0.21732371"
                           z3="4.21028"
                           zFract="0.76323641"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12792"
                           xFract="0.02170776"
                           y3="3.14437"
                           yFract="0.53359321"
                           z3="5.50619"
                           zFract="0.998158"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6756"
                           xFract="0.28434592"
                           y3="4.45804"
                           yFract="0.75652035"
                           z3="1.43457"
                           zFract="0.26005778"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08474"
                           xFract="0.01438021"
                           y3="3.03281"
                           yFract="0.51466171"
                           z3="2.75005"
                           zFract="0.498527"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42031"
                           xFract="0.24102373"
                           y3="4.6069"
                           yFract="0.78178159"
                           z3="4.09165"
                           zFract="0.74173125"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03478"
                           xFract="0.51499601"
                           y3="0.06796"
                           yFract="0.01153267"
                           z3="5.51465"
                           zFract="0.99969162"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42249"
                           xFract="0.75048758"
                           y3="1.6402"
                           yFract="0.27833861"
                           z3="1.28633"
                           zFract="0.23318494"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04954"
                           xFract="0.51750075"
                           y3="0.22248"
                           yFract="0.0377544"
                           z3="2.8111"
                           zFract="0.5095941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62385"
                           xFract="0.78465797"
                           y3="1.50213"
                           yFract="0.25490841"
                           z3="4.18624"
                           zFract="0.75887845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83011"
                           xFract="0.48026393"
                           y3="2.86462"
                           yFract="0.4861202"
                           z3="5.35055"
                           zFract="0.9699437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23966"
                           xFract="0.7194617"
                           y3="4.2315"
                           yFract="0.71807697"
                           z3="1.41662"
                           zFract="0.25680381"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79469"
                           xFract="0.47425323"
                           y3="2.71453"
                           yFract="0.46065024"
                           z3="2.88516"
                           zFract="0.52301964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48656"
                           xFract="0.76136013"
                           y3="4.41046"
                           yFract="0.74844612"
                           z3="4.07908"
                           zFract="0.73945257"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75582"
                           xFract="0.97675098"
                           y3="5.67628"
                           yFract="0.96325321"
                           z3="0.12867"
                           zFract="0.0233252"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51502"
                           xFract="0.25709582"
                           y3="1.4363"
                           yFract="0.2437372"
                           z3="1.36887"
                           zFract="0.24814773"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.81637"
                           xFract="0.98702619"
                           y3="5.86037"
                           yFract="0.9944929"
                           z3="2.62547"
                           zFract="0.47594324"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25728"
                           xFract="0.21335787"
                           y3="1.27759"
                           yFract="0.21680443"
                           z3="4.20603"
                           zFract="0.76246597"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12429"
                           xFract="0.02109176"
                           y3="3.1422"
                           yFract="0.53322497"
                           z3="5.50441"
                           zFract="0.99783532"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67058"
                           xFract="0.28349404"
                           y3="4.45965"
                           yFract="0.75679356"
                           z3="1.43682"
                           zFract="0.26046565"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08663"
                           xFract="0.01470094"
                           y3="3.0266"
                           yFract="0.51360788"
                           z3="2.75588"
                           zFract="0.49958386"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42294"
                           xFract="0.24147003"
                           y3="4.6153"
                           yFract="0.78320705"
                           z3="4.08857"
                           zFract="0.74117291"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03575"
                           xFract="0.51516062"
                           y3="0.06032"
                           yFract="0.01023618"
                           z3="0.00119"
                           zFract="0.00021572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41689"
                           xFract="0.74953728"
                           y3="1.64076"
                           yFract="0.27843364"
                           z3="1.28557"
                           zFract="0.23304717"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05288"
                           xFract="0.51806755"
                           y3="0.21979"
                           yFract="0.03729792"
                           z3="2.80671"
                           zFract="0.50879829"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6252"
                           xFract="0.78488706"
                           y3="1.50247"
                           yFract="0.25496611"
                           z3="4.18784"
                           zFract="0.7591685"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83037"
                           xFract="0.48030805"
                           y3="2.8711"
                           yFract="0.48721985"
                           z3="5.34987"
                           zFract="0.96982043"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23778"
                           xFract="0.71914267"
                           y3="4.22667"
                           yFract="0.71725733"
                           z3="1.41338"
                           zFract="0.25621647"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79892"
                           xFract="0.47497105"
                           y3="2.71337"
                           yFract="0.46045339"
                           z3="2.88768"
                           zFract="0.52347647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49586"
                           xFract="0.76293832"
                           y3="4.41381"
                           yFract="0.74901461"
                           z3="4.08384"
                           zFract="0.74031546"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s2;s9;s2s4s10;s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75832"
                           xFract="0.97717523"
                           y3="5.68358"
                           yFract="0.964492"
                           z3="0.12725"
                           zFract="0.02306778"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50823"
                           xFract="0.25594357"
                           y3="1.43766"
                           yFract="0.24396799"
                           z3="1.36949"
                           zFract="0.24826012"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80793"
                           xFract="0.98559394"
                           y3="5.85944"
                           yFract="0.99433509"
                           z3="2.62402"
                           zFract="0.47568038"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26125"
                           xFract="0.21403157"
                           y3="1.27485"
                           yFract="0.21633946"
                           z3="4.20197"
                           zFract="0.76172998"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12076"
                           xFract="0.02049273"
                           y3="3.13923"
                           yFract="0.53272096"
                           z3="5.50314"
                           zFract="0.9976051"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66554"
                           xFract="0.28263876"
                           y3="4.46137"
                           yFract="0.75708544"
                           z3="1.43913"
                           zFract="0.26088441"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08873"
                           xFract="0.0150573"
                           y3="3.0200"
                           yFract="0.51248788"
                           z3="2.76131"
                           zFract="0.50056821"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42661"
                           xFract="0.24209282"
                           y3="4.62341"
                           yFract="0.7845833"
                           z3="4.08537"
                           zFract="0.74059281"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03686"
                           xFract="0.51534898"
                           y3="0.05248"
                           yFract="0.00890575"
                           z3="0.00374"
                           zFract="0.00067798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41192"
                           xFract="0.74869388"
                           y3="1.64131"
                           yFract="0.27852698"
                           z3="1.28505"
                           zFract="0.2329529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05644"
                           xFract="0.51867167"
                           y3="0.2161"
                           yFract="0.03667173"
                           z3="2.80235"
                           zFract="0.50800791"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62632"
                           xFract="0.78507712"
                           y3="1.50309"
                           yFract="0.25507132"
                           z3="4.18953"
                           zFract="0.75947486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83063"
                           xFract="0.48035217"
                           y3="2.87789"
                           yFract="0.4883721"
                           z3="5.34933"
                           zFract="0.96972254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23573"
                           xFract="0.71879479"
                           y3="4.22203"
                           yFract="0.71646993"
                           z3="1.41045"
                           zFract="0.25568532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.80362"
                           xFract="0.47576863"
                           y3="2.71337"
                           yFract="0.46045339"
                           z3="2.89037"
                           zFract="0.52396411"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50369"
                           xFract="0.76426706"
                           y3="4.41677"
                           yFract="0.74951691"
                           z3="4.08832"
                           zFract="0.74112759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s2;s9;s2s4s10;s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.76111"
                           xFract="0.97764868"
                           y3="5.69177"
                           yFract="0.96588183"
                           z3="0.12634"
                           zFract="0.02290282"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50043"
                           xFract="0.25461993"
                           y3="1.43882"
                           yFract="0.24416484"
                           z3="1.36947"
                           zFract="0.2482565"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.79918"
                           xFract="0.98410909"
                           y3="5.85859"
                           yFract="0.99419084"
                           z3="2.62218"
                           zFract="0.47534683"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26539"
                           xFract="0.21473412"
                           y3="1.27243"
                           yFract="0.21592879"
                           z3="4.19809"
                           zFract="0.76102661"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1174"
                           xFract="0.01992254"
                           y3="3.13549"
                           yFract="0.53208629"
                           z3="5.50235"
                           zFract="0.99746189"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66045"
                           xFract="0.281775"
                           y3="4.46317"
                           yFract="0.7573909"
                           z3="1.4415"
                           zFract="0.26131404"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09105"
                           xFract="0.015451"
                           y3="3.01304"
                           yFract="0.51130678"
                           z3="2.76632"
                           zFract="0.50147642"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43128"
                           xFract="0.24288531"
                           y3="4.63118"
                           yFract="0.78590185"
                           z3="4.08205"
                           zFract="0.73999097"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03813"
                           xFract="0.5155645"
                           y3="0.04448"
                           yFract="0.00754817"
                           z3="0.00596"
                           zFract="0.00108042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40753"
                           xFract="0.7479489"
                           y3="1.64183"
                           yFract="0.27861522"
                           z3="1.28475"
                           zFract="0.23289852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06023"
                           xFract="0.51931483"
                           y3="0.21141"
                           yFract="0.03587585"
                           z3="2.79801"
                           zFract="0.50722116"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62718"
                           xFract="0.78522306"
                           y3="1.50397"
                           yFract="0.25522066"
                           z3="4.19133"
                           zFract="0.75980116"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83084"
                           xFract="0.48038781"
                           y3="2.8850"
                           yFract="0.48957865"
                           z3="5.3489"
                           zFract="0.96964459"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23355"
                           xFract="0.71842485"
                           y3="4.21758"
                           yFract="0.71571477"
                           z3="1.40785"
                           zFract="0.25521399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.80877"
                           xFract="0.47664257"
                           y3="2.7145"
                           yFract="0.46064515"
                           z3="2.89321"
                           zFract="0.52447894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51005"
                           xFract="0.76534634"
                           y3="4.41932"
                           yFract="0.74994964"
                           z3="4.09249"
                           zFract="0.74188352"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s2;s9;s2s4s10;s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7642"
                           xFract="0.97817305"
                           y3="5.70081"
                           yFract="0.9674159"
                           z3="0.12594"
                           zFract="0.02283031"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49167"
                           xFract="0.25313337"
                           y3="1.43978"
                           yFract="0.24432775"
                           z3="1.36885"
                           zFract="0.2481441"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.79011"
                           xFract="0.98256993"
                           y3="5.85783"
                           yFract="0.99406187"
                           z3="2.61994"
                           zFract="0.47494076"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26974"
                           xFract="0.2154723"
                           y3="1.27033"
                           yFract="0.21557242"
                           z3="4.19439"
                           zFract="0.76035588"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11425"
                           xFract="0.01938799"
                           y3="3.13101"
                           yFract="0.53132605"
                           z3="5.50203"
                           zFract="0.99740388"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65529"
                           xFract="0.28089936"
                           y3="4.46504"
                           yFract="0.75770823"
                           z3="1.44395"
                           zFract="0.26175817"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09358"
                           xFract="0.01588034"
                           y3="3.00574"
                           yFract="0.51006798"
                           z3="2.77095"
                           zFract="0.50231574"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43689"
                           xFract="0.24383732"
                           y3="4.63858"
                           yFract="0.78715762"
                           z3="4.0786"
                           zFract="0.73936555"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03953"
                           xFract="0.51580208"
                           y3="0.03632"
                           yFract="0.00616343"
                           z3="0.00789"
                           zFract="0.00143029"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40373"
                           xFract="0.74730405"
                           y3="1.64235"
                           yFract="0.27870346"
                           z3="1.28466"
                           zFract="0.2328822"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06426"
                           xFract="0.51999871"
                           y3="0.20576"
                           yFract="0.03491705"
                           z3="2.79366"
                           zFract="0.50643259"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62774"
                           xFract="0.78531809"
                           y3="1.50508"
                           yFract="0.25540902"
                           z3="4.19325"
                           zFract="0.76014922"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83097"
                           xFract="0.48040987"
                           y3="2.89244"
                           yFract="0.4908412"
                           z3="5.34861"
                           zFract="0.96959202"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2313"
                           xFract="0.71804303"
                           y3="4.21332"
                           yFract="0.71499186"
                           z3="1.40558"
                           zFract="0.25480249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81434"
                           xFract="0.47758779"
                           y3="2.71674"
                           yFract="0.46102527"
                           z3="2.89616"
                           zFract="0.52501372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51495"
                           xFract="0.76617786"
                           y3="4.42145"
                           yFract="0.7503111"
                           z3="4.09635"
                           zFract="0.74258326"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s2;s9;s2s4s10;s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7676"
                           xFract="0.97875002"
                           y3="5.71067"
                           yFract="0.96908912"
                           z3="0.12607"
                           zFract="0.02285388"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48205"
                           xFract="0.25150088"
                           y3="1.44056"
                           yFract="0.24446011"
                           z3="1.36764"
                           zFract="0.24792476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7807"
                           xFract="0.98097307"
                           y3="5.85716"
                           yFract="0.99394817"
                           z3="2.61731"
                           zFract="0.474464"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27434"
                           xFract="0.21625291"
                           y3="1.26856"
                           yFract="0.21527206"
                           z3="4.19084"
                           zFract="0.75971234"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11137"
                           xFract="0.01889926"
                           y3="3.12583"
                           yFract="0.53044701"
                           z3="5.50217"
                           zFract="0.99742926"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6500"
                           xFract="0.28000165"
                           y3="4.46696"
                           yFract="0.75803405"
                           z3="1.44648"
                           zFract="0.26221681"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09633"
                           xFract="0.01634701"
                           y3="2.99813"
                           yFract="0.50877658"
                           z3="2.7752"
                           zFract="0.50308618"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44339"
                           xFract="0.24494036"
                           y3="4.64556"
                           yFract="0.78834211"
                           z3="4.07503"
                           zFract="0.73871839"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04107"
                           xFract="0.51606341"
                           y3="0.02805"
                           yFract="0.00476003"
                           z3="0.00954"
                           zFract="0.0017294"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40048"
                           xFract="0.74675253"
                           y3="1.64287"
                           yFract="0.27879171"
                           z3="1.28476"
                           zFract="0.23290033"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06854"
                           xFract="0.52072502"
                           y3="0.19917"
                           yFract="0.03379875"
                           z3="2.78928"
                           zFract="0.50563859"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62795"
                           xFract="0.78535373"
                           y3="1.5064"
                           yFract="0.25563303"
                           z3="4.19529"
                           zFract="0.76051903"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83098"
                           xFract="0.48041157"
                           y3="2.90017"
                           yFract="0.49215297"
                           z3="5.34845"
                           zFract="0.96956301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22903"
                           xFract="0.71765781"
                           y3="4.20925"
                           yFract="0.71430119"
                           z3="1.40365"
                           zFract="0.25445262"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.82033"
                           xFract="0.47860428"
                           y3="2.72007"
                           yFract="0.46159036"
                           z3="2.8992"
                           zFract="0.5255648"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51842"
                           xFract="0.76676671"
                           y3="4.42317"
                           yFract="0.75060298"
                           z3="4.0999"
                           zFract="0.7432268"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s2;s9;s2s4s10;s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77131"
                           xFract="0.9793796"
                           y3="5.72133"
                           yFract="0.9708981"
                           z3="0.12672"
                           zFract="0.02297171"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47163"
                           xFract="0.24973263"
                           y3="1.44115"
                           yFract="0.24456023"
                           z3="1.36586"
                           zFract="0.24760208"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77094"
                           xFract="0.97931682"
                           y3="5.85658"
                           yFract="0.99384975"
                           z3="2.61431"
                           zFract="0.47392016"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27923"
                           xFract="0.21708274"
                           y3="1.26712"
                           yFract="0.21502769"
                           z3="4.18742"
                           zFract="0.75909236"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1088"
                           xFract="0.01846314"
                           y3="3.1200"
                           yFract="0.52945767"
                           z3="5.50274"
                           zFract="0.99753259"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64455"
                           xFract="0.2790768"
                           y3="4.4689"
                           yFract="0.75836327"
                           z3="1.4491"
                           zFract="0.26269176"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09929"
                           xFract="0.01684931"
                           y3="2.99025"
                           yFract="0.50743936"
                           z3="2.77909"
                           zFract="0.50379135"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4507"
                           xFract="0.24618085"
                           y3="4.6521"
                           yFract="0.78945194"
                           z3="4.07133"
                           zFract="0.73804765"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04275"
                           xFract="0.5163485"
                           y3="0.01969"
                           yFract="0.00334135"
                           z3="0.01092"
                           zFract="0.00197957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39776"
                           xFract="0.74629095"
                           y3="1.64339"
                           yFract="0.27887995"
                           z3="1.28505"
                           zFract="0.2329529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07306"
                           xFract="0.52149205"
                           y3="0.19169"
                           yFract="0.0325294"
                           z3="2.78484"
                           zFract="0.50483371"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62776"
                           xFract="0.78532149"
                           y3="1.5079"
                           yFract="0.25588757"
                           z3="4.19746"
                           zFract="0.76091241"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83083"
                           xFract="0.48038611"
                           y3="2.9082"
                           yFract="0.49351564"
                           z3="5.34843"
                           zFract="0.96955939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2268"
                           xFract="0.71727939"
                           y3="4.20535"
                           yFract="0.71363937"
                           z3="1.40207"
                           zFract="0.2541662"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8267"
                           xFract="0.47968526"
                           y3="2.72446"
                           yFract="0.46233534"
                           z3="2.90229"
                           zFract="0.52612496"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.52049"
                           xFract="0.76711799"
                           y3="4.42445"
                           yFract="0.75082019"
                           z3="4.10316"
                           zFract="0.74381777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s2;s9;s2s4s10;s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77531"
                           xFract="0.9800584"
                           y3="5.73273"
                           yFract="0.97283266"
                           z3="0.12786"
                           zFract="0.02317837"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46052"
                           xFract="0.24784728"
                           y3="1.44157"
                           yFract="0.24463151"
                           z3="1.36356"
                           zFract="0.24718514"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76085"
                           xFract="0.97760456"
                           y3="5.85611"
                           yFract="0.99376999"
                           z3="2.61096"
                           zFract="0.47331287"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28446"
                           xFract="0.21797026"
                           y3="1.26603"
                           yFract="0.21484272"
                           z3="4.18411"
                           zFract="0.75849233"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10657"
                           xFract="0.01808471"
                           y3="3.11358"
                           yFract="0.52836821"
                           z3="5.50374"
                           zFract="0.99771387"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6389"
                           xFract="0.27811801"
                           y3="4.47084"
                           yFract="0.75869248"
                           z3="1.45182"
                           zFract="0.26318484"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10245"
                           xFract="0.01738556"
                           y3="2.98215"
                           yFract="0.50606481"
                           z3="2.78263"
                           zFract="0.50443308"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45874"
                           xFract="0.24754522"
                           y3="4.65813"
                           yFract="0.79047521"
                           z3="4.06752"
                           zFract="0.73735698"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04455"
                           xFract="0.51665396"
                           y3="0.01129"
                           yFract="0.00191589"
                           z3="0.01206"
                           zFract="0.00218623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39554"
                           xFract="0.74591422"
                           y3="1.64391"
                           yFract="0.27896819"
                           z3="1.28552"
                           zFract="0.2330381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07782"
                           xFract="0.52229981"
                           y3="0.18336"
                           yFract="0.03111582"
                           z3="2.78033"
                           zFract="0.50401614"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62713"
                           xFract="0.78521458"
                           y3="1.50957"
                           yFract="0.25617097"
                           z3="4.19976"
                           zFract="0.76132935"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83048"
                           xFract="0.48032672"
                           y3="2.91651"
                           yFract="0.49492583"
                           z3="5.34858"
                           zFract="0.96958658"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22467"
                           xFract="0.71691793"
                           y3="4.20166"
                           yFract="0.71301318"
                           z3="1.40085"
                           zFract="0.25394504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83341"
                           xFract="0.48082393"
                           y3="2.72987"
                           yFract="0.4632534"
                           z3="2.90538"
                           zFract="0.52668511"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.52118"
                           xFract="0.76723508"
                           y3="4.42527"
                           yFract="0.75095934"
                           z3="4.10613"
                           zFract="0.74435617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s2;s9;s2s4s10;s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77959"
                           xFract="0.9807847"
                           y3="5.7448"
                           yFract="0.97488091"
                           z3="0.12944"
                           zFract="0.02346479"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44883"
                           xFract="0.24586351"
                           y3="1.44179"
                           yFract="0.24466884"
                           z3="1.36076"
                           zFract="0.24667755"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75044"
                           xFract="0.97583801"
                           y3="5.85573"
                           yFract="0.99370551"
                           z3="2.6073"
                           zFract="0.47264939"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29006"
                           xFract="0.21892057"
                           y3="1.26527"
                           yFract="0.21471375"
                           z3="4.1809"
                           zFract="0.75791042"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10475"
                           xFract="0.01777586"
                           y3="3.10662"
                           yFract="0.52718711"
                           z3="5.50513"
                           zFract="0.99796584"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63303"
                           xFract="0.27712188"
                           y3="4.47277"
                           yFract="0.75902"
                           z3="1.45463"
                           zFract="0.26369424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10579"
                           xFract="0.01795235"
                           y3="2.9739"
                           yFract="0.5046648"
                           z3="2.78584"
                           zFract="0.50501499"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46744"
                           xFract="0.24902159"
                           y3="4.66361"
                           yFract="0.79140516"
                           z3="4.06359"
                           zFract="0.73664455"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04647"
                           xFract="0.51697978"
                           y3="0.00287"
                           yFract="0.00048703"
                           z3="0.01298"
                           zFract="0.002353"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39381"
                           xFract="0.74562065"
                           y3="1.64446"
                           yFract="0.27906153"
                           z3="1.28615"
                           zFract="0.23315231"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.08282"
                           xFract="0.5231483"
                           y3="0.17426"
                           yFract="0.02957157"
                           z3="2.77572"
                           zFract="0.50318044"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62599"
                           xFract="0.78502112"
                           y3="1.51137"
                           yFract="0.25647642"
                           z3="4.20219"
                           zFract="0.76176986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82989"
                           xFract="0.48022659"
                           y3="2.92507"
                           yFract="0.49637845"
                           z3="5.3489"
                           zFract="0.96964459"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22271"
                           xFract="0.71658532"
                           y3="4.19816"
                           yFract="0.71241924"
                           z3="1.40001"
                           zFract="0.25379276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84042"
                           xFract="0.48201351"
                           y3="2.73627"
                           yFract="0.46433947"
                           z3="2.90843"
                           zFract="0.52723801"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.52054"
                           xFract="0.76712647"
                           y3="4.42563"
                           yFract="0.75102044"
                           z3="4.10884"
                           zFract="0.74484744"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s2;s9;s2s4s10;s11;s4s8s12;s1s3s6s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78414"
                           xFract="0.98155683"
                           y3="5.75744"
                           yFract="0.97702589"
                           z3="0.13142"
                           zFract="0.02382372"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43669"
                           xFract="0.24380338"
                           y3="1.44185"
                           yFract="0.24467902"
                           z3="1.35751"
                           zFract="0.2460884"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73973"
                           xFract="0.97402054"
                           y3="5.85544"
                           yFract="0.99365629"
                           z3="2.60341"
                           zFract="0.47194422"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29608"
                           xFract="0.21994215"
                           y3="1.26485"
                           yFract="0.21464248"
                           z3="4.17775"
                           zFract="0.75733939"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10334"
                           xFract="0.01753659"
                           y3="3.0992"
                           yFract="0.52592796"
                           z3="5.5069"
                           zFract="0.99828671"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6269"
                           xFract="0.27608163"
                           y3="4.47466"
                           yFract="0.75934073"
                           z3="1.45754"
                           zFract="0.26422176"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10931"
                           xFract="0.01854969"
                           y3="2.96556"
                           yFract="0.50324952"
                           z3="2.78873"
                           zFract="0.50553889"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47668"
                           xFract="0.2505896"
                           y3="4.66849"
                           yFract="0.79223329"
                           z3="4.05955"
                           zFract="0.73591218"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0485"
                           xFract="0.51732427"
                           y3="5.88732"
                           yFract="0.99906627"
                           z3="0.01371"
                           zFract="0.00248534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39252"
                           xFract="0.74540174"
                           y3="1.64503"
                           yFract="0.27915826"
                           z3="1.28695"
                           zFract="0.23329733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.08805"
                           xFract="0.52403582"
                           y3="0.16444"
                           yFract="0.02790513"
                           z3="2.77097"
                           zFract="0.50231937"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6243"
                           xFract="0.78473433"
                           y3="1.51329"
                           yFract="0.25680224"
                           z3="4.20474"
                           zFract="0.76223212"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82902"
                           xFract="0.48007896"
                           y3="2.93385"
                           yFract="0.4978684"
                           z3="5.34943"
                           zFract="0.96974066"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22099"
                           xFract="0.71629344"
                           y3="4.19488"
                           yFract="0.71186263"
                           z3="1.39953"
                           zFract="0.25370575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8477"
                           xFract="0.48324892"
                           y3="2.74359"
                           yFract="0.46558166"
                           z3="2.91138"
                           zFract="0.52777279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51862"
                           xFract="0.76680065"
                           y3="4.4255"
                           yFract="0.75099838"
                           z3="4.11129"
                           zFract="0.74529157"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s6;;s2s4s10;s11;s4s8s12;s1s3s6s9s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78892"
                           xFract="0.98236798"
                           y3="5.77057"
                           yFract="0.97925403"
                           z3="0.13371"
                           zFract="0.02423885"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42423"
                           xFract="0.24168894"
                           y3="1.44172"
                           yFract="0.24465696"
                           z3="1.35385"
                           zFract="0.24542491"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72877"
                           xFract="0.97216065"
                           y3="5.85524"
                           yFract="0.99362235"
                           z3="2.59934"
                           zFract="0.47120641"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30256"
                           xFract="0.22104179"
                           y3="1.26478"
                           yFract="0.2146306"
                           z3="4.17464"
                           zFract="0.75677561"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1024"
                           xFract="0.01737707"
                           y3="3.09141"
                           yFract="0.52460601"
                           z3="5.5090"
                           zFract="0.99866739"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62048"
                           xFract="0.27499217"
                           y3="4.47649"
                           yFract="0.75965128"
                           z3="1.46053"
                           zFract="0.26476378"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11298"
                           xFract="0.01917248"
                           y3="2.9572"
                           yFract="0.50183084"
                           z3="2.79134"
                           zFract="0.50601202"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48635"
                           xFract="0.25223058"
                           y3="4.67272"
                           yFract="0.79295111"
                           z3="4.05541"
                           zFract="0.73516169"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05063"
                           xFract="0.51768572"
                           y3="5.87906"
                           yFract="0.99766456"
                           z3="0.01427"
                           zFract="0.00258685"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39162"
                           xFract="0.74524901"
                           y3="1.64563"
                           yFract="0.27926007"
                           z3="1.2879"
                           zFract="0.23346955"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09349"
                           xFract="0.52495898"
                           y3="0.1540"
                           yFract="0.02613349"
                           z3="2.76607"
                           zFract="0.5014311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62201"
                           xFract="0.78434572"
                           y3="1.51529"
                           yFract="0.25714164"
                           z3="4.2074"
                           zFract="0.76271432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82783"
                           xFract="0.47987702"
                           y3="2.94282"
                           yFract="0.49939059"
                           z3="5.3502"
                           zFract="0.96988025"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21962"
                           xFract="0.71606096"
                           y3="4.19182"
                           yFract="0.71134335"
                           z3="1.39944"
                           zFract="0.25368944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85519"
                           xFract="0.48451995"
                           y3="2.75179"
                           yFract="0.46697318"
                           z3="2.91419"
                           zFract="0.52828218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51548"
                           xFract="0.7662678"
                           y3="4.42486"
                           yFract="0.75088977"
                           z3="4.11353"
                           zFract="0.74569764"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" 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 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s6;;s2s4s10;s11;s4s8s12;s1s3s6s9s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7939"
                           xFract="0.98321308"
                           y3="5.78405"
                           yFract="0.98154156"
                           z3="0.13621"
                           zFract="0.02469205"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41163"
                           xFract="0.23955075"
                           y3="1.44142"
                           yFract="0.24460605"
                           z3="1.34986"
                           zFract="0.24470161"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71759"
                           xFract="0.97026343"
                           y3="5.85512"
                           yFract="0.99360199"
                           z3="2.59518"
                           zFract="0.47045229"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30954"
                           xFract="0.22222628"
                           y3="1.26504"
                           yFract="0.21467472"
                           z3="4.17155"
                           zFract="0.75621546"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10195"
                           xFract="0.01730071"
                           y3="3.08334"
                           yFract="0.52323655"
                           z3="5.5114"
                           zFract="0.99910246"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61376"
                           xFract="0.2738518"
                           y3="4.47825"
                           yFract="0.75994994"
                           z3="1.46359"
                           zFract="0.2653185"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11676"
                           xFract="0.01981394"
                           y3="2.94889"
                           yFract="0.50042065"
                           z3="2.79369"
                           zFract="0.50643803"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49634"
                           xFract="0.25392586"
                           y3="4.67625"
                           yFract="0.79355014"
                           z3="4.05118"
                           zFract="0.73439488"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05287"
                           xFract="0.51806585"
                           y3="5.87095"
                           yFract="0.99628831"
                           z3="0.01471"
                           zFract="0.00266662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39109"
                           xFract="0.74515907"
                           y3="1.64628"
                           yFract="0.27937038"
                           z3="1.28901"
                           zFract="0.23367077"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09912"
                           xFract="0.52591438"
                           y3="0.14303"
                           yFract="0.0242719"
                           z3="2.76099"
                           zFract="0.5005102"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61906"
                           xFract="0.78384511"
                           y3="1.51735"
                           yFract="0.25749122"
                           z3="4.21016"
                           zFract="0.76321465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82628"
                           xFract="0.47961398"
                           y3="2.95194"
                           yFract="0.50093823"
                           z3="5.35122"
                           zFract="0.97006515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21865"
                           xFract="0.71589635"
                           y3="4.18901"
                           yFract="0.7108665"
                           z3="1.39971"
                           zFract="0.25373838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86283"
                           xFract="0.48581645"
                           y3="2.7608"
                           yFract="0.46850216"
                           z3="2.91678"
                           zFract="0.52875169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51121"
                           xFract="0.76554319"
                           y3="4.42369"
                           yFract="0.75069122"
                           z3="4.11558"
                           zFract="0.74606926"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" 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 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s6;;s2s4s10;s11;s4s8s12;s1s3s6s9s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79902"
                           xFract="0.98408193"
                           y3="5.79774"
                           yFract="0.98386472"
                           z3="0.13883"
                           zFract="0.025167"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39907"
                           xFract="0.23741934"
                           y3="1.44094"
                           yFract="0.2445246"
                           z3="1.34559"
                           zFract="0.24392755"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70626"
                           xFract="0.96834075"
                           y3="5.85507"
                           yFract="0.99359351"
                           z3="2.59102"
                           zFract="0.46969817"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31705"
                           xFract="0.22350071"
                           y3="1.26563"
                           yFract="0.21477484"
                           z3="4.16844"
                           zFract="0.75565168"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1020"
                           xFract="0.01730919"
                           y3="3.0751"
                           yFract="0.52183823"
                           z3="5.51406"
                           zFract="0.99958467"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60673"
                           xFract="0.27265882"
                           y3="4.47993"
                           yFract="0.76023504"
                           z3="1.4667"
                           zFract="0.26588228"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12063"
                           xFract="0.02047067"
                           y3="2.94072"
                           yFract="0.49903422"
                           z3="2.7958"
                           zFract="0.50682053"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50651"
                           xFract="0.25565169"
                           y3="4.67905"
                           yFract="0.7940253"
                           z3="4.04687"
                           zFract="0.73361356"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05519"
                           xFract="0.51845955"
                           y3="5.86308"
                           yFract="0.99495279"
                           z3="0.01505"
                           zFract="0.00272825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39085"
                           xFract="0.74511834"
                           y3="1.64697"
                           yFract="0.27948747"
                           z3="1.29026"
                           zFract="0.23389737"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10488"
                           xFract="0.52689184"
                           y3="0.13164"
                           yFract="0.02233904"
                           z3="2.75571"
                           zFract="0.49955305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61541"
                           xFract="0.78322572"
                           y3="1.51943"
                           yFract="0.25784419"
                           z3="4.21301"
                           zFract="0.7637313"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82433"
                           xFract="0.47928307"
                           y3="2.96114"
                           yFract="0.50249945"
                           z3="5.35254"
                           zFract="0.97030444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21819"
                           xFract="0.71581829"
                           y3="4.18645"
                           yFract="0.71043208"
                           z3="1.40035"
                           zFract="0.2538544"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87056"
                           xFract="0.48712821"
                           y3="2.77054"
                           yFract="0.47015502"
                           z3="2.91912"
                           zFract="0.52917589"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50589"
                           xFract="0.7646404"
                           y3="4.42197"
                           yFract="0.75039934"
                           z3="4.11747"
                           zFract="0.74641188"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" 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 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s6;;s2s4s10;s11;s4s8s12;s1s3s6s9s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80424"
                           xFract="0.98496776"
                           y3="5.8115"
                           yFract="0.98619976"
                           z3="0.14142"
                           zFract="0.02563651"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38675"
                           xFract="0.23532866"
                           y3="1.44027"
                           yFract="0.2444109"
                           z3="1.34112"
                           zFract="0.24311723"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69482"
                           xFract="0.96639941"
                           y3="5.85509"
                           yFract="0.9935969"
                           z3="2.58697"
                           zFract="0.46896398"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32512"
                           xFract="0.22487018"
                           y3="1.26654"
                           yFract="0.21492927"
                           z3="4.1653"
                           zFract="0.75508246"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10256"
                           xFract="0.01740422"
                           y3="3.06679"
                           yFract="0.52042804"
                           z3="0.00056"
                           zFract="0.00010152"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59936"
                           xFract="0.27140815"
                           y3="4.48151"
                           yFract="0.76050316"
                           z3="1.46986"
                           zFract="0.26645512"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12455"
                           xFract="0.02113588"
                           y3="2.93277"
                           yFract="0.49768512"
                           z3="2.7977"
                           zFract="0.50716496"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5167"
                           xFract="0.25738091"
                           y3="4.68107"
                           yFract="0.79436809"
                           z3="4.04251"
                           zFract="0.73282319"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05758"
                           xFract="0.51886513"
                           y3="5.85551"
                           yFract="0.99366817"
                           z3="0.01533"
                           zFract="0.00277901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39087"
                           xFract="0.74512173"
                           y3="1.64774"
                           yFract="0.27961814"
                           z3="1.29165"
                           zFract="0.23414934"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11076"
                           xFract="0.52788966"
                           y3="0.11997"
                           yFract="0.02035867"
                           z3="2.75022"
                           zFract="0.49855782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61103"
                           xFract="0.78248244"
                           y3="1.52151"
                           yFract="0.25819716"
                           z3="4.21591"
                           zFract="0.76425701"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82195"
                           xFract="0.47887919"
                           y3="2.97038"
                           yFract="0.50406746"
                           z3="5.35419"
                           zFract="0.97060355"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21832"
                           xFract="0.71584035"
                           y3="4.18415"
                           yFract="0.71004177"
                           z3="1.40132"
                           zFract="0.25403024"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87831"
                           xFract="0.48844337"
                           y3="2.78093"
                           yFract="0.47191818"
                           z3="2.92115"
                           zFract="0.52954388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49965"
                           xFract="0.76358148"
                           y3="4.41968"
                           yFract="0.75001073"
                           z3="4.11924"
                           zFract="0.74673274"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" 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 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s6;s6s7;s6;;s2s4s10;s11;s4s8s12;s1s3s6s9s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80948"
                           xFract="0.98585697"
                           y3="5.82516"
                           yFract="0.98851784"
                           z3="0.14385"
                           zFract="0.02607702"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37487"
                           xFract="0.23331265"
                           y3="1.43944"
                           yFract="0.24427005"
                           z3="1.33655"
                           zFract="0.24228878"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68338"
                           xFract="0.96445806"
                           y3="5.85515"
                           yFract="0.99360708"
                           z3="2.58315"
                           zFract="0.4682715"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33377"
                           xFract="0.22633806"
                           y3="1.26774"
                           yFract="0.21513291"
                           z3="4.16209"
                           zFract="0.75450056"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10363"
                           xFract="0.0175858"
                           y3="3.05854"
                           yFract="0.51902804"
                           z3="0.00354"
                           zFract="0.00064173"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59167"
                           xFract="0.27010317"
                           y3="4.48297"
                           yFract="0.76075092"
                           z3="1.47302"
                           zFract="0.26702796"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12848"
                           xFract="0.0218028"
                           y3="2.92513"
                           yFract="0.49638863"
                           z3="2.79943"
                           zFract="0.50747857"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52678"
                           xFract="0.25909147"
                           y3="4.68228"
                           yFract="0.79457342"
                           z3="4.03811"
                           zFract="0.73202556"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06003"
                           xFract="0.51928089"
                           y3="5.84832"
                           yFract="0.99244804"
                           z3="0.0156"
                           zFract="0.00282796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39106"
                           xFract="0.74515398"
                           y3="1.64858"
                           yFract="0.27976068"
                           z3="1.29318"
                           zFract="0.2344267"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1167"
                           xFract="0.52889767"
                           y3="0.10813"
                           yFract="0.01834944"
                           z3="2.7445"
                           zFract="0.4975209"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60588"
                           xFract="0.7816085"
                           y3="1.52356"
                           yFract="0.25854504"
                           z3="4.21886"
                           zFract="0.76479178"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.81911"
                           xFract="0.47839725"
                           y3="2.97958"
                           yFract="0.50562868"
                           z3="5.3562"
                           zFract="0.97096793"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21914"
                           xFract="0.7159795"
                           y3="4.18211"
                           yFract="0.70969559"
                           z3="1.40261"
                           zFract="0.25426409"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8860"
                           xFract="0.48974835"
                           y3="2.79188"
                           yFract="0.47377637"
                           z3="2.92282"
                           zFract="0.52984662"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4926"
                           xFract="0.76238511"
                           y3="4.41683"
                           yFract="0.74952709"
                           z3="4.12093"
                           zFract="0.7470391"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s6;s6s7;s6;;s2s4s10;s11;s4s8s12;s1s3s6s9s10;s2s4s6s8s10s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81467"
                           xFract="0.98673771"
                           y3="5.83854"
                           yFract="0.9907884"
                           z3="0.14599"
                           zFract="0.02646496"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36364"
                           xFract="0.23140694"
                           y3="1.43843"
                           yFract="0.24409865"
                           z3="1.33198"
                           zFract="0.24146034"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.6720"
                           xFract="0.9625269"
                           y3="5.85526"
                           yFract="0.99362575"
                           z3="2.57968"
                           zFract="0.46764246"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34302"
                           xFract="0.22790777"
                           y3="1.26923"
                           yFract="0.21538576"
                           z3="4.1588"
                           zFract="0.75390415"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10519"
                           xFract="0.01785053"
                           y3="3.05046"
                           yFract="0.51765688"
                           z3="0.00659"
                           zFract="0.00119463"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58366"
                           xFract="0.26874389"
                           y3="4.4843"
                           yFract="0.76097662"
                           z3="1.47618"
                           zFract="0.2676008"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13238"
                           xFract="0.02246462"
                           y3="2.91788"
                           yFract="0.49515832"
                           z3="2.80101"
                           zFract="0.507765"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53657"
                           xFract="0.26075281"
                           y3="4.68266"
                           yFract="0.79463791"
                           z3="4.03371"
                           zFract="0.73122793"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06253"
                           xFract="0.51970513"
                           y3="5.84159"
                           yFract="0.99130598"
                           z3="0.0159"
                           zFract="0.00288234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39138"
                           xFract="0.74520828"
                           y3="1.64952"
                           yFract="0.2799202"
                           z3="1.29483"
                           zFract="0.23472581"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12266"
                           xFract="0.52990907"
                           y3="0.09626"
                           yFract="0.01633513"
                           z3="2.73854"
                           zFract="0.49644048"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59993"
                           xFract="0.78059879"
                           y3="1.52556"
                           yFract="0.25888444"
                           z3="4.22182"
                           zFract="0.76532837"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.81578"
                           xFract="0.47783216"
                           y3="2.98867"
                           yFract="0.50717124"
                           z3="5.35862"
                           zFract="0.97140662"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22073"
                           xFract="0.71624932"
                           y3="4.18035"
                           yFract="0.70939692"
                           z3="1.40417"
                           zFract="0.25454689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89356"
                           xFract="0.49103126"
                           y3="2.80331"
                           yFract="0.47571602"
                           z3="2.92408"
                           zFract="0.53007503"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48487"
                           xFract="0.76107334"
                           y3="4.41339"
                           yFract="0.74894333"
                           z3="4.12257"
                           zFract="0.7473364"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s6;s6s7;s6;;s2s4s10;s11;s4s8s12;s1s3s6s9s10;s2s4s6s8s10s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81975"
                           xFract="0.98759977"
                           y3="5.85148"
                           yFract="0.99298429"
                           z3="0.14767"
                           zFract="0.02676951"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35328"
                           xFract="0.22964887"
                           y3="1.43726"
                           yFract="0.24390011"
                           z3="1.32751"
                           zFract="0.24065002"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.66079"
                           xFract="0.96062458"
                           y3="5.8554"
                           yFract="0.99364951"
                           z3="2.57666"
                           zFract="0.467095"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35288"
                           xFract="0.22958099"
                           y3="1.27097"
                           yFract="0.21568103"
                           z3="4.1554"
                           zFract="0.7532878"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10725"
                           xFract="0.01820011"
                           y3="3.04265"
                           yFract="0.51633153"
                           z3="0.00964"
                           zFract="0.00174753"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57534"
                           xFract="0.267332"
                           y3="4.48549"
                           yFract="0.76117856"
                           z3="1.47929"
                           zFract="0.26816458"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13619"
                           xFract="0.02311117"
                           y3="2.91109"
                           yFract="0.49400607"
                           z3="2.80247"
                           zFract="0.50802966"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54593"
                           xFract="0.26234119"
                           y3="4.68221"
                           yFract="0.79456154"
                           z3="4.02932"
                           zFract="0.73043211"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06506"
                           xFract="0.52013447"
                           y3="5.83539"
                           yFract="0.99025385"
                           z3="0.01627"
                           zFract="0.00294941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39175"
                           xFract="0.74527107"
                           y3="1.65058"
                           yFract="0.28010008"
                           z3="1.29661"
                           zFract="0.23504849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12858"
                           xFract="0.53091368"
                           y3="0.0845"
                           yFract="0.01433948"
                           z3="2.73234"
                           zFract="0.49531655"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59315"
                           xFract="0.77944824"
                           y3="1.52748"
                           yFract="0.25921026"
                           z3="4.22477"
                           zFract="0.76586314"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.81194"
                           xFract="0.47718052"
                           y3="2.99757"
                           yFract="0.50868155"
                           z3="5.36148"
                           zFract="0.97192508"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22317"
                           xFract="0.71666338"
                           y3="4.17885"
                           yFract="0.70914237"
                           z3="1.40594"
                           zFract="0.25486775"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9009"
                           xFract="0.49227685"
                           y3="2.8151"
                           yFract="0.47771676"
                           z3="2.92489"
                           zFract="0.53022187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47662"
                           xFract="0.75967334"
                           y3="4.40936"
                           yFract="0.74825945"
                           z3="4.12421"
                           zFract="0.7476337"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s6;s6s7;s6;;s2s4s10;s11;s4s8s12;s1s3s6s9s10;s2s4s6s8s10s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82462"
                           xFract="0.9884262"
                           y3="5.86381"
                           yFract="0.99507667"
                           z3="0.14874"
                           zFract="0.02696348"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34401"
                           xFract="0.22807577"
                           y3="1.43593"
                           yFract="0.24367441"
                           z3="1.32324"
                           zFract="0.23987596"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.64984"
                           xFract="0.95876639"
                           y3="5.85556"
                           yFract="0.99367666"
                           z3="2.57422"
                           zFract="0.46665267"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36336"
                           xFract="0.23135943"
                           y3="1.27293"
                           yFract="0.21601364"
                           z3="4.15188"
                           zFract="0.7526497"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10975"
                           xFract="0.01862435"
                           y3="3.03523"
                           yFract="0.51507238"
                           z3="0.01259"
                           zFract="0.00228231"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5667"
                           xFract="0.26586581"
                           y3="4.48656"
                           yFract="0.76136013"
                           z3="1.48232"
                           zFract="0.26871386"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13988"
                           xFract="0.02373735"
                           y3="2.90485"
                           yFract="0.49294715"
                           z3="2.80387"
                           zFract="0.50828345"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55472"
                           xFract="0.26383283"
                           y3="4.68094"
                           yFract="0.79434603"
                           z3="4.02497"
                           zFract="0.72964355"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06758"
                           xFract="0.52056211"
                           y3="5.82977"
                           yFract="0.98930015"
                           z3="0.01677"
                           zFract="0.00304005"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39211"
                           xFract="0.74533216"
                           y3="1.65177"
                           yFract="0.28030202"
                           z3="1.2985"
                           zFract="0.23539111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13439"
                           xFract="0.53189963"
                           y3="0.07297"
                           yFract="0.01238286"
                           z3="2.7259"
                           zFract="0.49414911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58555"
                           xFract="0.77815854"
                           y3="1.52933"
                           yFract="0.2595242"
                           z3="4.22768"
                           zFract="0.76639066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80758"
                           xFract="0.47644063"
                           y3="3.0062"
                           yFract="0.51014604"
                           z3="5.36481"
                           zFract="0.97252874"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22655"
                           xFract="0.71723696"
                           y3="4.17763"
                           yFract="0.70893534"
                           z3="1.40787"
                           zFract="0.25521762"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90794"
                           xFract="0.49347152"
                           y3="2.82716"
                           yFract="0.47976332"
                           z3="2.92522"
                           zFract="0.53028169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4680"
                           xFract="0.75821054"
                           y3="4.40475"
                           yFract="0.74747714"
                           z3="4.12587"
                           zFract="0.74793462"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s6;s6s7;s6;;s2s4s10;s11;s4s8s12;s1s3s6s9s10;s2s4s6s8s10s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8292"
                           xFract="0.98920342"
                           y3="5.87537"
                           yFract="0.99703837"
                           z3="0.14906"
                           zFract="0.02702149"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33606"
                           xFract="0.22672667"
                           y3="1.43445"
                           yFract="0.24342326"
                           z3="1.3193"
                           zFract="0.23916172"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.63927"
                           xFract="0.95697268"
                           y3="5.85575"
                           yFract="0.9937089"
                           z3="2.57247"
                           zFract="0.46633544"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37447"
                           xFract="0.23324477"
                           y3="1.27509"
                           yFract="0.21638019"
                           z3="4.14821"
                           zFract="0.7519844"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11268"
                           xFract="0.01912157"
                           y3="3.02827"
                           yFract="0.51389128"
                           z3="0.01537"
                           zFract="0.00278626"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55774"
                           xFract="0.26434532"
                           y3="4.48751"
                           yFract="0.76152135"
                           z3="1.48525"
                           zFract="0.26924501"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14339"
                           xFract="0.02433299"
                           y3="2.8992"
                           yFract="0.49198836"
                           z3="2.80524"
                           zFract="0.50853181"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5628"
                           xFract="0.26520399"
                           y3="4.67887"
                           yFract="0.79399475"
                           z3="4.0207"
                           zFract="0.72886949"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07008"
                           xFract="0.52098635"
                           y3="5.82481"
                           yFract="0.98845844"
                           z3="0.01744"
                           zFract="0.00316151"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39239"
                           xFract="0.74537968"
                           y3="1.65312"
                           yFract="0.28053111"
                           z3="1.30049"
                           zFract="0.23575185"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.14003"
                           xFract="0.53285672"
                           y3="0.06179"
                           yFract="0.01048564"
                           z3="2.71921"
                           zFract="0.49293635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57709"
                           xFract="0.77672289"
                           y3="1.53107"
                           yFract="0.25981947"
                           z3="4.23053"
                           zFract="0.76690731"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80267"
                           xFract="0.47560742"
                           y3="3.0145"
                           yFract="0.51155454"
                           z3="5.36867"
                           zFract="0.97322848"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23096"
                           xFract="0.71798533"
                           y3="4.17666"
                           yFract="0.70877073"
                           z3="1.40989"
                           zFract="0.2555838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91459"
                           xFract="0.49460001"
                           y3="2.83939"
                           yFract="0.48183872"
                           z3="2.92502"
                           zFract="0.53024544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45916"
                           xFract="0.75671041"
                           y3="4.39955"
                           yFract="0.74659471"
                           z3="4.1276"
                           zFract="0.74824824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" 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="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s6;s6s7;s6;;s2s4s10;s11;s4s8s12;s1s3s9s10;s2s4s6s8s10s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83339"
                           xFract="0.98991445"
                           y3="5.88601"
                           yFract="0.99884396"
                           z3="0.14847"
                           zFract="0.02691453"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32961"
                           xFract="0.22563212"
                           y3="1.43284"
                           yFract="0.24315004"
                           z3="1.31581"
                           zFract="0.23852905"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.62917"
                           xFract="0.95525873"
                           y3="5.85595"
                           yFract="0.99374284"
                           z3="2.57151"
                           zFract="0.46616141"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38623"
                           xFract="0.23524042"
                           y3="1.2774"
                           yFract="0.21677219"
                           z3="4.14437"
                           zFract="0.75128829"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1160"
                           xFract="0.01968496"
                           y3="3.02186"
                           yFract="0.51280351"
                           z3="0.0179"
                           zFract="0.0032449"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54847"
                           xFract="0.26277222"
                           y3="4.48834"
                           yFract="0.7616622"
                           z3="1.48803"
                           zFract="0.26974896"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14668"
                           xFract="0.0248913"
                           y3="2.8942"
                           yFract="0.49113987"
                           z3="2.80663"
                           zFract="0.50878378"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57005"
                           xFract="0.2664343"
                           y3="4.67603"
                           yFract="0.79351281"
                           z3="4.01654"
                           zFract="0.72811536"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07252"
                           xFract="0.52140041"
                           y3="5.82055"
                           yFract="0.98773553"
                           z3="0.01833"
                           zFract="0.00332285"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39254"
                           xFract="0.74540513"
                           y3="1.65464"
                           yFract="0.28078905"
                           z3="1.30257"
                           zFract="0.23612891"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.14543"
                           xFract="0.53377309"
                           y3="0.05107"
                           yFract="0.00866648"
                           z3="2.71227"
                           zFract="0.49167827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56778"
                           xFract="0.775143"
                           y3="1.53273"
                           yFract="0.26010117"
                           z3="4.2333"
                           zFract="0.76740945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.79722"
                           xFract="0.47468256"
                           y3="3.02239"
                           yFract="0.51289345"
                           z3="5.37309"
                           zFract="0.97402973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23647"
                           xFract="0.71892037"
                           y3="4.17593"
                           yFract="0.70864685"
                           z3="1.41191"
                           zFract="0.25594999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92079"
                           xFract="0.49565214"
                           y3="2.85167"
                           yFract="0.48392262"
                           z3="2.92428"
                           zFract="0.53011129"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45024"
                           xFract="0.7551967"
                           y3="4.39378"
                           yFract="0.74561556"
                           z3="4.12943"
                           zFract="0.74857998"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s6;s6s7;s6;;s2s4s10;s11;s4s8s12;s1s3s9s10;s2s4s6s8s10s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83712"
                           xFract="0.99054743"
                           y3="0.00277"
                           yFract="0.00047006"
                           z3="0.14683"
                           zFract="0.02661723"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32487"
                           xFract="0.22482775"
                           y3="1.43108"
                           yFract="0.24285137"
                           z3="1.31288"
                           zFract="0.2379979"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.61965"
                           xFract="0.95364321"
                           y3="5.8562"
                           yFract="0.99378526"
                           z3="2.57145"
                           zFract="0.46615053"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39867"
                           xFract="0.23735146"
                           y3="1.27984"
                           yFract="0.21718625"
                           z3="4.14035"
                           zFract="0.75055955"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11967"
                           xFract="0.02030776"
                           y3="3.01608"
                           yFract="0.51182266"
                           z3="0.02009"
                           zFract="0.0036419"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53888"
                           xFract="0.26114482"
                           y3="4.48908"
                           yFract="0.76178777"
                           z3="1.49065"
                           zFract="0.27022392"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1497"
                           xFract="0.02540379"
                           y3="2.88988"
                           yFract="0.49040678"
                           z3="2.80808"
                           zFract="0.50904664"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57634"
                           xFract="0.2675017"
                           y3="4.67246"
                           yFract="0.79290699"
                           z3="4.01252"
                           zFract="0.72738662"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07488"
                           xFract="0.5218009"
                           y3="5.81702"
                           yFract="0.9871365"
                           z3="0.01948"
                           zFract="0.00353132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3925"
                           xFract="0.74539834"
                           y3="1.65636"
                           yFract="0.28108093"
                           z3="1.30474"
                           zFract="0.23652229"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.15049"
                           xFract="0.53463176"
                           y3="0.04092"
                           yFract="0.00694404"
                           z3="2.7051"
                           zFract="0.4903785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5576"
                           xFract="0.77341548"
                           y3="1.5343"
                           yFract="0.2603676"
                           z3="4.23596"
                           zFract="0.76789166"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.79121"
                           xFract="0.47366268"
                           y3="3.02981"
                           yFract="0.51415261"
                           z3="5.37811"
                           zFract="0.97493975"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24316"
                           xFract="0.72005565"
                           y3="4.17542"
                           yFract="0.70856031"
                           z3="1.41385"
                           zFract="0.25630167"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92645"
                           xFract="0.49661263"
                           y3="2.86392"
                           yFract="0.48600142"
                           z3="2.92295"
                           zFract="0.52987019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.44138"
                           xFract="0.75369318"
                           y3="4.38744"
                           yFract="0.74453967"
                           z3="4.13142"
                           zFract="0.74894072"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s6s7;s6;s1;s2s4s10;s11;s4s8s12;s3s9s10;s2s4s6s8s10s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84031"
                           xFract="0.99108876"
                           y3="0.01119"
                           yFract="0.00189892"
                           z3="0.14402"
                           zFract="0.02610784"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3220"
                           xFract="0.22434072"
                           y3="1.42919"
                           yFract="0.24253064"
                           z3="1.31061"
                           zFract="0.2375864"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.61081"
                           xFract="0.95214308"
                           y3="5.85651"
                           yFract="0.99383787"
                           z3="2.57236"
                           zFract="0.46631549"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41179"
                           xFract="0.2395779"
                           y3="1.28237"
                           yFract="0.21761559"
                           z3="4.13612"
                           zFract="0.74979274"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12365"
                           xFract="0.02098315"
                           y3="3.01096"
                           yFract="0.51095381"
                           z3="0.02185"
                           zFract="0.00396095"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52898"
                           xFract="0.25946481"
                           y3="4.48976"
                           yFract="0.76190317"
                           z3="1.49306"
                           zFract="0.2706608"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1524"
                           xFract="0.02586197"
                           y3="2.88626"
                           yFract="0.48979247"
                           z3="2.80964"
                           zFract="0.50932944"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58159"
                           xFract="0.26839262"
                           y3="4.66821"
                           yFract="0.79218577"
                           z3="4.00869"
                           zFract="0.72669232"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07712"
                           xFract="0.52218102"
                           y3="5.81425"
                           yFract="0.98666643"
                           z3="0.02094"
                           zFract="0.00379599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39224"
                           xFract="0.74535422"
                           y3="1.65828"
                           yFract="0.28140675"
                           z3="1.30698"
                           zFract="0.23692836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.15515"
                           xFract="0.53542256"
                           y3="0.03141"
                           yFract="0.00533021"
                           z3="2.6977"
                           zFract="0.48903704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54655"
                           xFract="0.77154032"
                           y3="1.5358"
                           yFract="0.26062215"
                           z3="4.2385"
                           zFract="0.76835211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78464"
                           xFract="0.47254776"
                           y3="3.0367"
                           yFract="0.51532183"
                           z3="5.38378"
                           zFract="0.97596761"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2511"
                           xFract="0.72140305"
                           y3="4.17511"
                           yFract="0.7085077"
                           z3="1.41561"
                           zFract="0.25662072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9315"
                           xFract="0.49746961"
                           y3="2.87605"
                           yFract="0.48805985"
                           z3="2.9210"
                           zFract="0.52951669"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.43274"
                           xFract="0.75222699"
                           y3="4.38055"
                           yFract="0.74337045"
                           z3="4.1336"
                           zFract="0.74933591"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s6s7;s6;s1;s4s10;s11;s4s8s12;s3s9s10;s4s6s8s10s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84289"
                           xFract="0.99152658"
                           y3="0.01835"
                           yFract="0.00311396"
                           z3="0.13993"
                           zFract="0.02536641"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32116"
                           xFract="0.22419817"
                           y3="1.42715"
                           yFract="0.24218446"
                           z3="1.30913"
                           zFract="0.23731811"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.60277"
                           xFract="0.95077871"
                           y3="5.85689"
                           yFract="0.99390236"
                           z3="2.57433"
                           zFract="0.46667261"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42561"
                           xFract="0.24192313"
                           y3="1.28495"
                           yFract="0.21805341"
                           z3="4.13169"
                           zFract="0.74898967"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12791"
                           xFract="0.02170607"
                           y3="3.00656"
                           yFract="0.51020713"
                           z3="0.02311"
                           zFract="0.00418936"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51876"
                           xFract="0.25773049"
                           y3="4.49038"
                           yFract="0.76200838"
                           z3="1.49523"
                           zFract="0.27105417"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15474"
                           xFract="0.02625906"
                           y3="2.88335"
                           yFract="0.48929865"
                           z3="2.81134"
                           zFract="0.50963761"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5857"
                           xFract="0.26909007"
                           y3="4.66334"
                           yFract="0.79135934"
                           z3="4.00506"
                           zFract="0.72603428"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07921"
                           xFract="0.52253569"
                           y3="5.81224"
                           yFract="0.98632534"
                           z3="0.02273"
                           zFract="0.00412048"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39172"
                           xFract="0.74526598"
                           y3="1.66042"
                           yFract="0.28176991"
                           z3="1.30929"
                           zFract="0.23734711"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.15932"
                           xFract="0.5361302"
                           y3="0.02262"
                           yFract="0.00383857"
                           z3="2.69009"
                           zFract="0.4876575"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53464"
                           xFract="0.76951921"
                           y3="1.53723"
                           yFract="0.26086481"
                           z3="4.24089"
                           zFract="0.76878536"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77751"
                           xFract="0.47133781"
                           y3="3.04301"
                           yFract="0.51639263"
                           z3="5.39015"
                           zFract="0.97712236"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26036"
                           xFract="0.72297445"
                           y3="4.17497"
                           yFract="0.70848394"
                           z3="1.4171"
                           zFract="0.25689083"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93586"
                           xFract="0.49820949"
                           y3="2.88796"
                           yFract="0.49008096"
                           z3="2.91838"
                           zFract="0.52904174"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42442"
                           xFract="0.7508151"
                           y3="4.37314"
                           yFract="0.74211299"
                           z3="4.1360"
                           zFract="0.74977098"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s6s7;s6;s1;s4s10;s11;s4s8s12;s3s9s10;s4s6s8s10s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8448"
                           xFract="0.99185071"
                           y3="0.02418"
                           yFract="0.0041033"
                           z3="0.13447"
                           zFract="0.02437662"/>
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                           x3="1.32248"
                           xFract="0.22442217"
                           y3="1.42496"
                           yFract="0.24181282"
                           z3="1.30852"
                           zFract="0.23720753"/>
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                           id="a3"
                           x3="5.59562"
                           xFract="0.94956537"
                           y3="5.85738"
                           yFract="0.99398551"
                           z3="2.57743"
                           zFract="0.46723458"/>
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                           id="a4"
                           x3="1.44014"
                           xFract="0.24438884"
                           y3="1.28756"
                           yFract="0.21849632"
                           z3="4.12703"
                           zFract="0.74814491"/>
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                           x3="0.13239"
                           xFract="0.02246631"
                           y3="3.00289"
                           yFract="0.50958434"
                           z3="0.02378"
                           zFract="0.00431082"/>
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                           id="a6"
                           x3="1.50823"
                           xFract="0.25594357"
                           y3="4.4910"
                           yFract="0.76211359"
                           z3="1.49714"
                           zFract="0.27140042"/>
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                           id="a7"
                           x3="0.15668"
                           xFract="0.02658828"
                           y3="2.88115"
                           yFract="0.48892531"
                           z3="2.81324"
                           zFract="0.50998204"/>
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                           id="a8"
                           x3="1.58859"
                           xFract="0.2695805"
                           y3="4.65791"
                           yFract="0.79043788"
                           z3="4.0017"
                           zFract="0.72542518"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08111"
                           xFract="0.52285812"
                           y3="5.81101"
                           yFract="0.98611661"
                           z3="0.0249"
                           zFract="0.00451385"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3909"
                           xFract="0.74512683"
                           y3="1.66279"
                           yFract="0.28217209"
                           z3="1.31163"
                           zFract="0.2377713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1629"
                           xFract="0.53673772"
                           y3="0.01461"
                           yFract="0.00247929"
                           z3="2.68228"
                           zFract="0.48624171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52185"
                           xFract="0.76734878"
                           y3="1.53863"
                           yFract="0.26110239"
                           z3="4.24313"
                           zFract="0.76919143"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76985"
                           xFract="0.47003793"
                           y3="3.04871"
                           yFract="0.5173599"
                           z3="5.39726"
                           zFract="0.97841125"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27101"
                           xFract="0.72478174"
                           y3="4.1750"
                           yFract="0.70848903"
                           z3="1.41822"
                           zFract="0.25709386"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93946"
                           xFract="0.4988204"
                           y3="2.89958"
                           yFract="0.49205285"
                           z3="2.91506"
                           zFract="0.52843989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41656"
                           xFract="0.74948128"
                           y3="4.36522"
                           yFract="0.74076898"
                           z3="4.13868"
                           zFract="0.75025681"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s6s7;s6;s1;s4s10;s11;s4s8s12;s3s9s10;s4s6s8s10s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8460"
                           xFract="0.99205434"
                           y3="0.02864"
                           yFract="0.00486015"
                           z3="0.12757"
                           zFract="0.02312579"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32605"
                           xFract="0.225028"
                           y3="1.4226"
                           yFract="0.24141234"
                           z3="1.30886"
                           zFract="0.23726916"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.58948"
                           xFract="0.94852342"
                           y3="5.85803"
                           yFract="0.99409581"
                           z3="2.58172"
                           zFract="0.46801227"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45538"
                           xFract="0.24697503"
                           y3="1.29014"
                           yFract="0.21893414"
                           z3="4.12214"
                           zFract="0.74725845"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13706"
                           xFract="0.0232588"
                           y3="2.99997"
                           yFract="0.50908883"
                           z3="0.02379"
                           zFract="0.00431263"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4974"
                           xFract="0.25410574"
                           y3="4.49165"
                           yFract="0.7622239"
                           z3="1.49873"
                           zFract="0.27168865"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15819"
                           xFract="0.02684452"
                           y3="2.87964"
                           yFract="0.48866907"
                           z3="2.81535"
                           zFract="0.51036454"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59018"
                           xFract="0.26985032"
                           y3="4.65201"
                           yFract="0.78943666"
                           z3="3.99864"
                           zFract="0.72487046"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08279"
                           xFract="0.52314321"
                           y3="5.81055"
                           yFract="0.98603855"
                           z3="0.02747"
                           zFract="0.00497974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38979"
                           xFract="0.74493846"
                           y3="1.6654"
                           yFract="0.282615"
                           z3="1.31401"
                           zFract="0.23820275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16582"
                           xFract="0.53723323"
                           y3="0.00741"
                           yFract="0.00125746"
                           z3="2.67429"
                           zFract="0.48479329"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50819"
                           xFract="0.7650307"
                           y3="1.5400"
                           yFract="0.26133488"
                           z3="4.2452"
                           zFract="0.76956668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76167"
                           xFract="0.4686498"
                           y3="3.05374"
                           yFract="0.51821349"
                           z3="5.40514"
                           zFract="0.97983973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28311"
                           xFract="0.72683508"
                           y3="4.17517"
                           yFract="0.70851788"
                           z3="1.41887"
                           zFract="0.25721169"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94221"
                           xFract="0.49928707"
                           y3="2.91081"
                           yFract="0.49395855"
                           z3="2.9110"
                           zFract="0.5277039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40925"
                           xFract="0.74824078"
                           y3="4.35683"
                           yFract="0.73934522"
                           z3="4.14167"
                           zFract="0.75079884"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s6s7;s6;s1;s4s10;s11;s4s8s12;s3s9s10;s4s6s8s10s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.0317"
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                           y3="1.42002"
                           yFract="0.24097451"
                           z3="1.31021"
                           zFract="0.23751389"/>
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                           xFract="0.94767323"
                           y3="5.85887"
                           yFract="0.99423836"
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                           y3="1.29268"
                           yFract="0.21936517"
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                           xFract="0.02407675"
                           y3="2.99778"
                           yFract="0.50871719"
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                           zFract="0.00418211"/>
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                           xFract="0.252217"
                           y3="4.49238"
                           yFract="0.76234778"
                           z3="1.5000"
                           zFract="0.27191888"/>
                     <atom elementType="Cu"
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                           x3="0.15922"
                           xFract="0.02701931"
                           y3="2.8788"
                           yFract="0.48852652"
                           z3="2.81772"
                           zFract="0.51079417"/>
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                           xFract="0.26988935"
                           y3="4.64571"
                           yFract="0.78836757"
                           z3="3.99592"
                           zFract="0.72437739"/>
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                           xFract="0.52338588"
                           y3="5.81082"
                           yFract="0.98608437"
                           z3="0.03047"
                           zFract="0.00552358"/>
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                           id="a10"
                           x3="4.38839"
                           xFract="0.74470088"
                           y3="1.66824"
                           yFract="0.28309694"
                           z3="1.31638"
                           zFract="0.23863238"/>
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                           xFract="0.53759808"
                           y3="0.00105"
                           yFract="0.00017818"
                           z3="2.66617"
                           zFract="0.4833213"/>
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                           x3="4.49366"
                           xFract="0.76256499"
                           y3="1.54139"
                           yFract="0.26157076"
                           z3="4.24708"
                           zFract="0.76990748"/>
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                           xFract="0.46717852"
                           y3="3.05808"
                           yFract="0.51894997"
                           z3="5.41384"
                           zFract="0.98141686"/>
                     <atom elementType="Cu"
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                           x3="4.2967"
                           xFract="0.72914128"
                           y3="4.17547"
                           yFract="0.70856879"
                           z3="1.41895"
                           zFract="0.25722619"/>
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                           id="a15"
                           x3="2.94405"
                           xFract="0.49959931"
                           y3="2.92158"
                           yFract="0.4957862"
                           z3="2.90613"
                           zFract="0.52682107"/>
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                           x3="4.40261"
                           xFract="0.74711399"
                           y3="4.34801"
                           yFract="0.73784848"
                           z3="4.14502"
                           zFract="0.75140612"/>
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                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                  <property dictRef="cml:molmass">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84619"
                           xFract="0.99208659"
                           y3="0.03338"
                           yFract="0.00566452"
                           z3="0.10938"
                           zFract="0.01982832"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34012"
                           xFract="0.22741565"
                           y3="1.41721"
                           yFract="0.24049766"
                           z3="1.31262"
                           zFract="0.23795077"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.58068"
                           xFract="0.94703008"
                           y3="5.85997"
                           yFract="0.99442503"
                           z3="2.59404"
                           zFract="0.47024563"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48796"
                           xFract="0.25250379"
                           y3="1.29513"
                           yFract="0.21978093"
                           z3="4.11171"
                           zFract="0.74536771"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14682"
                           xFract="0.02491506"
                           y3="2.99627"
                           yFract="0.50846094"
                           z3="0.02157"
                           zFract="0.00391019"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47486"
                           xFract="0.25028075"
                           y3="4.49323"
                           yFract="0.76249202"
                           z3="1.50092"
                           zFract="0.27208565"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15975"
                           xFract="0.02710925"
                           y3="2.87858"
                           yFract="0.48848919"
                           z3="2.82036"
                           zFract="0.51127275"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58923"
                           xFract="0.26968911"
                           y3="4.63912"
                           yFract="0.78724926"
                           z3="3.9936"
                           zFract="0.72395682"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08536"
                           xFract="0.52357934"
                           y3="5.81181"
                           yFract="0.98625237"
                           z3="0.03389"
                           zFract="0.00614355"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38671"
                           xFract="0.74441579"
                           y3="1.6713"
                           yFract="0.28361622"
                           z3="1.31874"
                           zFract="0.2390602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16928"
                           xFract="0.53782039"
                           y3="5.88837"
                           yFract="0.99924445"
                           z3="2.65793"
                           zFract="0.48182756"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47827"
                           xFract="0.75995334"
                           y3="1.54282"
                           yFract="0.26181343"
                           z3="4.24875"
                           zFract="0.77021022"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7439"
                           xFract="0.46563427"
                           y3="3.0617"
                           yFract="0.51956428"
                           z3="5.42337"
                           zFract="0.98314445"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31179"
                           xFract="0.73170202"
                           y3="4.17588"
                           yFract="0.70863837"
                           z3="1.41838"
                           zFract="0.25712286"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94492"
                           xFract="0.49974695"
                           y3="2.9318"
                           yFract="0.49752051"
                           z3="2.90043"
                           zFract="0.52578778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39672"
                           xFract="0.74611447"
                           y3="4.33883"
                           yFract="0.73629065"
                           z3="4.14875"
                           zFract="0.75208229"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" 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="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s6s7;s6;s1;s3s6s8s9;;s4s8s12;s3s9s10s11;s4s6s8s10s12s13s14;s3s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84519"
                           xFract="0.99191689"
                           y3="0.0337"
                           yFract="0.00571882"
                           z3="0.09812"
                           zFract="0.01778712"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3506"
                           xFract="0.22919408"
                           y3="1.41413"
                           yFract="0.23997499"
                           z3="1.31609"
                           zFract="0.23857981"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.57822"
                           xFract="0.94661262"
                           y3="5.86138"
                           yFract="0.9946643"
                           z3="2.60213"
                           zFract="0.47171218"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50522"
                           xFract="0.25543278"
                           y3="1.29745"
                           yFract="0.22017463"
                           z3="4.1062"
                           zFract="0.74436886"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15183"
                           xFract="0.02576524"
                           y3="2.99539"
                           yFract="0.50831161"
                           z3="0.01925"
                           zFract="0.00348963"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46321"
                           xFract="0.24830377"
                           y3="4.49426"
                           yFract="0.76266681"
                           z3="1.50144"
                           zFract="0.27217992"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15974"
                           xFract="0.02710755"
                           y3="2.87892"
                           yFract="0.48854689"
                           z3="2.82329"
                           zFract="0.5118039"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58661"
                           xFract="0.2692445"
                           y3="4.63235"
                           yFract="0.7861004"
                           z3="3.99173"
                           zFract="0.72361783"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08619"
                           xFract="0.52372018"
                           y3="5.81346"
                           yFract="0.98653237"
                           z3="0.03775"
                           zFract="0.00684329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38479"
                           xFract="0.74408997"
                           y3="1.67456"
                           yFract="0.28416944"
                           z3="1.32104"
                           zFract="0.23947714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1697"
                           xFract="0.53789166"
                           y3="5.88372"
                           yFract="0.99845535"
                           z3="2.64964"
                           zFract="0.48032476"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46207"
                           xFract="0.75720423"
                           y3="1.54433"
                           yFract="0.26206967"
                           z3="4.25021"
                           zFract="0.77047489"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.73444"
                           xFract="0.46402892"
                           y3="3.06457"
                           yFract="0.52005131"
                           z3="5.43374"
                           zFract="0.98502432"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32836"
                           xFract="0.73451391"
                           y3="4.17641"
                           yFract="0.70872831"
                           z3="1.41708"
                           zFract="0.2568872"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94476"
                           xFract="0.4997198"
                           y3="2.94141"
                           yFract="0.49915131"
                           z3="2.89385"
                           zFract="0.52459496"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39166"
                           xFract="0.7452558"
                           y3="4.32936"
                           yFract="0.73468361"
                           z3="4.1529"
                           zFract="0.7528346"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" 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="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s6s7;s6;s1;s3s6s8s9;;s4s8s12;s3s9s10s11;s4s6s8s10s12s13s14;s3s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84348"
                           xFract="0.99162671"
                           y3="0.03275"
                           yFract="0.00555761"
                           z3="0.08551"
                           zFract="0.01550119"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36322"
                           xFract="0.23133567"
                           y3="1.41075"
                           yFract="0.23940141"
                           z3="1.3206"
                           zFract="0.23939738"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.57716"
                           xFract="0.94643274"
                           y3="5.86318"
                           yFract="0.99496976"
                           z3="2.61148"
                           zFract="0.47340714"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5230"
                           xFract="0.25845001"
                           y3="1.29962"
                           yFract="0.22054288"
                           z3="4.10054"
                           zFract="0.74334282"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15687"
                           xFract="0.02662052"
                           y3="2.99505"
                           yFract="0.50825391"
                           z3="0.01607"
                           zFract="0.00291316"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45135"
                           xFract="0.24629115"
                           y3="4.49552"
                           yFract="0.76288063"
                           z3="1.50156"
                           zFract="0.27220167"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15917"
                           xFract="0.02701083"
                           y3="2.87976"
                           yFract="0.48868943"
                           z3="2.82651"
                           zFract="0.51238762"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58257"
                           xFract="0.26855892"
                           y3="4.62552"
                           yFract="0.78494136"
                           z3="3.99036"
                           zFract="0.72336947"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08667"
                           xFract="0.52380164"
                           y3="5.81569"
                           yFract="0.9869108"
                           z3="0.04202"
                           zFract="0.00761735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38267"
                           xFract="0.74373021"
                           y3="1.67798"
                           yFract="0.2847498"
                           z3="1.32326"
                           zFract="0.23987958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16917"
                           xFract="0.53780172"
                           y3="5.87989"
                           yFract="0.99780541"
                           z3="2.64138"
                           zFract="0.47882739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44515"
                           xFract="0.75433294"
                           y3="1.54595"
                           yFract="0.26234458"
                           z3="4.25142"
                           zFract="0.77069423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72473"
                           xFract="0.46238116"
                           y3="3.06668"
                           yFract="0.52040938"
                           z3="5.44491"
                           zFract="0.98704921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34636"
                           xFract="0.73756848"
                           y3="4.17705"
                           yFract="0.70883691"
                           z3="1.4150"
                           zFract="0.25651014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94352"
                           xFract="0.49950937"
                           y3="2.95033"
                           yFract="0.50066502"
                           z3="2.88636"
                           zFract="0.52323718"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3875"
                           xFract="0.74454985"
                           y3="4.31968"
                           yFract="0.73304094"
                           z3="4.15746"
                           zFract="0.75366124"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s6s7;s6;s1;s3s6s8s9;;s4s8s12;s3s9s10s11;s4s6s8s10s12s13s14;s3s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84114"
                           xFract="0.99122961"
                           y3="0.03064"
                           yFract="0.00519955"
                           z3="0.07169"
                           zFract="0.01299591"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3778"
                           xFract="0.23380987"
                           y3="1.40705"
                           yFract="0.23877353"
                           z3="1.3261"
                           zFract="0.24039441"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.57754"
                           xFract="0.94649723"
                           y3="5.86542"
                           yFract="0.99534988"
                           z3="2.62206"
                           zFract="0.47532507"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54116"
                           xFract="0.26153173"
                           y3="1.30159"
                           yFract="0.22087718"
                           z3="4.09478"
                           zFract="0.74229865"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16188"
                           xFract="0.02747071"
                           y3="2.99514"
                           yFract="0.50826918"
                           z3="0.01205"
                           zFract="0.00218441"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43935"
                           xFract="0.24425478"
                           y3="4.49705"
                           yFract="0.76314027"
                           z3="1.50126"
                           zFract="0.27214729"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15804"
                           xFract="0.02681907"
                           y3="2.88098"
                           yFract="0.48889646"
                           z3="2.83002"
                           zFract="0.51302391"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57713"
                           xFract="0.26763576"
                           y3="4.61876"
                           yFract="0.78379421"
                           z3="3.98953"
                           zFract="0.72321901"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08678"
                           xFract="0.52382031"
                           y3="5.81842"
                           yFract="0.98737407"
                           z3="0.04667"
                           zFract="0.0084603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38041"
                           xFract="0.74334669"
                           y3="1.6815"
                           yFract="0.28534714"
                           z3="1.32536"
                           zFract="0.24026027"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16769"
                           xFract="0.53755057"
                           y3="5.87686"
                           yFract="0.99729122"
                           z3="2.63324"
                           zFract="0.47735178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42764"
                           xFract="0.75136153"
                           y3="1.54772"
                           yFract="0.26264495"
                           z3="4.25236"
                           zFract="0.77086464"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71491"
                           xFract="0.46071472"
                           y3="3.06803"
                           yFract="0.52063847"
                           z3="5.45683"
                           zFract="0.98921006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36564"
                           xFract="0.74084025"
                           y3="4.17783"
                           yFract="0.70896928"
                           z3="1.4121"
                           zFract="0.25598443"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9412"
                           xFract="0.49911568"
                           y3="2.95851"
                           yFract="0.50205315"
                           z3="2.87798"
                           zFract="0.52171806"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38425"
                           xFract="0.74399833"
                           y3="4.30991"
                           yFract="0.73138299"
                           z3="4.16242"
                           zFract="0.75456038"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s6s7;s6;s1;s3s6s8s9;;s4s8s12;s3s9s10s11;s4s6s8s10s12s13s14;s3s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83823"
                           xFract="0.99073579"
                           y3="0.02751"
                           yFract="0.00466839"
                           z3="0.05685"
                           zFract="0.01030573"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39407"
                           xFract="0.23657085"
                           y3="1.40302"
                           yFract="0.23808965"
                           z3="1.3325"
                           zFract="0.2415546"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.57937"
                           xFract="0.94680777"
                           y3="5.86814"
                           yFract="0.99581146"
                           z3="2.63375"
                           zFract="0.47744423"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55949"
                           xFract="0.26464229"
                           y3="1.30332"
                           yFract="0.22117076"
                           z3="4.08899"
                           zFract="0.74124905"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16682"
                           xFract="0.02830902"
                           y3="2.99553"
                           yFract="0.50833537"
                           z3="0.0072"
                           zFract="0.00130521"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42733"
                           xFract="0.24221501"
                           y3="4.4989"
                           yFract="0.76345421"
                           z3="1.50052"
                           zFract="0.27201314"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15634"
                           xFract="0.02653058"
                           y3="2.88249"
                           yFract="0.48915271"
                           z3="2.83378"
                           zFract="0.51370552"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57039"
                           xFract="0.266492"
                           y3="4.61222"
                           yFract="0.78268438"
                           z3="3.98931"
                           zFract="0.72317913"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08652"
                           xFract="0.52377618"
                           y3="5.82152"
                           yFract="0.98790014"
                           z3="0.05164"
                           zFract="0.00936126"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37809"
                           xFract="0.74295299"
                           y3="1.68506"
                           yFract="0.28595126"
                           z3="1.3273"
                           zFract="0.24061195"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16529"
                           xFract="0.53714329"
                           y3="5.87455"
                           yFract="0.99689922"
                           z3="2.62532"
                           zFract="0.47591604"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40971"
                           xFract="0.74831884"
                           y3="1.54966"
                           yFract="0.26297416"
                           z3="4.25304"
                           zFract="0.77098791"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.70515"
                           xFract="0.45905847"
                           y3="3.06866"
                           yFract="0.52074538"
                           z3="5.46937"
                           zFract="0.9914833"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38601"
                           xFract="0.744297"
                           y3="4.17876"
                           yFract="0.7091271"
                           z3="1.4084"
                           zFract="0.2553137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9378"
                           xFract="0.4985387"
                           y3="2.96589"
                           yFract="0.50330552"
                           z3="2.86872"
                           zFract="0.52003941"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38195"
                           xFract="0.74360803"
                           y3="4.30017"
                           yFract="0.72973013"
                           z3="4.16774"
                           zFract="0.75552479"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" 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 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s6s7;s6;s1;s3s6s8s9;;s4s8s12;s3s9s10s11;s2s4s6s8s10s12s13s14;s3s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83486"
                           xFract="0.99016391"
                           y3="0.02354"
                           yFract="0.00399469"
                           z3="0.04125"
                           zFract="0.00747777"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41164"
                           xFract="0.23955245"
                           y3="1.39868"
                           yFract="0.23735316"
                           z3="1.33967"
                           zFract="0.24285437"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.58262"
                           xFract="0.94735929"
                           y3="5.87139"
                           yFract="0.99636298"
                           z3="2.64643"
                           zFract="0.47974285"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57774"
                           xFract="0.26773928"
                           y3="1.30479"
                           yFract="0.22142022"
                           z3="4.08325"
                           zFract="0.7402085"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17163"
                           xFract="0.02912526"
                           y3="2.99607"
                           yFract="0.508427"
                           z3="0.0016"
                           zFract="0.00029005"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41539"
                           xFract="0.24018881"
                           y3="4.5011"
                           yFract="0.76382754"
                           z3="1.49936"
                           zFract="0.27180286"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15412"
                           xFract="0.02615385"
                           y3="2.88415"
                           yFract="0.48943441"
                           z3="2.83776"
                           zFract="0.51442701"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56247"
                           xFract="0.26514799"
                           y3="4.60604"
                           yFract="0.78163565"
                           z3="3.98972"
                           zFract="0.72325345"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08588"
                           xFract="0.52366758"
                           y3="5.82486"
                           yFract="0.98846693"
                           z3="0.05684"
                           zFract="0.01030391"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37581"
                           xFract="0.74256608"
                           y3="1.68857"
                           yFract="0.2865469"
                           z3="1.32905"
                           zFract="0.24092919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16204"
                           xFract="0.53659178"
                           y3="5.87287"
                           yFract="0.99661413"
                           z3="2.61777"
                           zFract="0.47454739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.39158"
                           xFract="0.74524222"
                           y3="1.5518"
                           yFract="0.26333731"
                           z3="4.25342"
                           zFract="0.77105679"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.69565"
                           xFract="0.45744634"
                           y3="3.06861"
                           yFract="0.52073689"
                           z3="5.48238"
                           zFract="0.99384174"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40718"
                           xFract="0.74788951"
                           y3="4.17986"
                           yFract="0.70931377"
                           z3="1.40395"
                           zFract="0.254507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9334"
                           xFract="0.49779203"
                           y3="2.97247"
                           yFract="0.50442213"
                           z3="2.85866"
                           zFract="0.51821574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38056"
                           xFract="0.74337215"
                           y3="4.29061"
                           yFract="0.72810782"
                           z3="4.17337"
                           zFract="0.75654539"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" 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 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s6s7;s6;s1;s3s6s8s9;;s4s8s12;s3s9s10s11;s2s4s6s8s10s12s13s14;s3s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83114"
                           xFract="0.98953263"
                           y3="0.01895"
                           yFract="0.00321578"
                           z3="0.02517"
                           zFract="0.0045628"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4301"
                           xFract="0.24268507"
                           y3="1.39407"
                           yFract="0.23657085"
                           z3="1.34745"
                           zFract="0.24426473"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.58716"
                           xFract="0.94812972"
                           y3="5.87518"
                           yFract="0.99700613"
                           z3="2.6599"
                           zFract="0.48218468"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59564"
                           xFract="0.27077687"
                           y3="1.30596"
                           yFract="0.22161876"
                           z3="4.07766"
                           zFract="0.73919515"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17624"
                           xFract="0.02990757"
                           y3="2.9966"
                           yFract="0.50851694"
                           z3="5.51167"
                           zFract="0.99915141"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40368"
                           xFract="0.23820165"
                           y3="4.50366"
                           yFract="0.76426197"
                           z3="1.49779"
                           zFract="0.27151825"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15141"
                           xFract="0.02569397"
                           y3="2.88582"
                           yFract="0.4897178"
                           z3="2.84188"
                           zFract="0.51517388"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55358"
                           xFract="0.26363938"
                           y3="4.60035"
                           yFract="0.78067007"
                           z3="3.99076"
                           zFract="0.72344198"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08488"
                           xFract="0.52349788"
                           y3="5.82828"
                           yFract="0.9890473"
                           z3="0.06219"
                           zFract="0.01127376"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37365"
                           xFract="0.74219954"
                           y3="1.69195"
                           yFract="0.28712048"
                           z3="1.33056"
                           zFract="0.24120292"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.15806"
                           xFract="0.53591638"
                           y3="5.87169"
                           yFract="0.99641389"
                           z3="2.61071"
                           zFract="0.47326755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.37349"
                           xFract="0.74217238"
                           y3="1.55413"
                           yFract="0.26373271"
                           z3="4.2535"
                           zFract="0.77107129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.68662"
                           xFract="0.45591397"
                           y3="3.06795"
                           yFract="0.52062489"
                           z3="5.49565"
                           zFract="0.99624732"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42881"
                           xFract="0.75156008"
                           y3="4.18117"
                           yFract="0.70953607"
                           z3="1.39883"
                           zFract="0.25357885"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92807"
                           xFract="0.49688754"
                           y3="2.97825"
                           yFract="0.50540299"
                           z3="2.8479"
                           zFract="0.51626518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38003"
                           xFract="0.74328221"
                           y3="4.28139"
                           yFract="0.7265432"
                           z3="4.17919"
                           zFract="0.75760043"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" 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 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" 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 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s1;s3s6s8s9;;s4s5s8s12;s3s9s10s11;s2s4s6s8s10s12s13s14;s3s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8272"
                           xFract="0.98886402"
                           y3="0.01397"
                           yFract="0.00237068"
                           z3="0.00894"
                           zFract="0.00162064"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44895"
                           xFract="0.24588388"
                           y3="1.38925"
                           yFract="0.23575291"
                           z3="1.35565"
                           zFract="0.24575122"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.59286"
                           xFract="0.949097"
                           y3="5.87949"
                           yFract="0.99773753"
                           z3="2.67396"
                           zFract="0.48473347"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6129"
                           xFract="0.27370586"
                           y3="1.30683"
                           yFract="0.2217664"
                           z3="4.07233"
                           zFract="0.73822893"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18061"
                           xFract="0.03064915"
                           y3="2.99694"
                           yFract="0.50857464"
                           z3="5.50484"
                           zFract="0.99791327"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39232"
                           xFract="0.23627388"
                           y3="4.50659"
                           yFract="0.76475918"
                           z3="1.49586"
                           zFract="0.27116838"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14828"
                           xFract="0.02516282"
                           y3="2.88738"
                           yFract="0.48998253"
                           z3="2.84609"
                           zFract="0.51593706"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54392"
                           xFract="0.26200009"
                           y3="4.59526"
                           yFract="0.7798063"
                           z3="3.99242"
                           zFract="0.72374291"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08356"
                           xFract="0.52327388"
                           y3="5.83162"
                           yFract="0.98961409"
                           z3="0.06755"
                           zFract="0.01224541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37172"
                           xFract="0.74187202"
                           y3="1.6951"
                           yFract="0.28765503"
                           z3="1.33181"
                           zFract="0.24142952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.15352"
                           xFract="0.53514595"
                           y3="5.8709"
                           yFract="0.99627982"
                           z3="2.60427"
                           zFract="0.47210012"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35573"
                           xFract="0.73915855"
                           y3="1.55665"
                           yFract="0.26416035"
                           z3="4.25327"
                           zFract="0.7710296"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.67825"
                           xFract="0.45449359"
                           y3="3.06677"
                           yFract="0.52042465"
                           z3="5.50897"
                           zFract="0.99866196"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45052"
                           xFract="0.75524422"
                           y3="4.18272"
                           yFract="0.7097991"
                           z3="1.39316"
                           zFract="0.252551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92198"
                           xFract="0.49585408"
                           y3="2.98326"
                           yFract="0.50625317"
                           z3="2.83659"
                           zFract="0.51421491"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38026"
                           xFract="0.74332124"
                           y3="4.27267"
                           yFract="0.72506343"
                           z3="4.18511"
                           zFract="0.75867361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" 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 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" 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 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s1;s3s6s8s9;;s4s5s8s12;s3s9s10s11;s2s4s6s8s10s12s13s14;s3s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82315"
                           xFract="0.98817675"
                           y3="0.00882"
                           yFract="0.00149674"
                           z3="5.5092"
                           zFract="0.99870365"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4677"
                           xFract="0.24906571"
                           y3="1.38429"
                           yFract="0.23491121"
                           z3="1.36407"
                           zFract="0.24727759"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.59951"
                           xFract="0.95022549"
                           y3="5.8843"
                           yFract="0.99855378"
                           z3="2.68836"
                           zFract="0.48734389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.62921"
                           xFract="0.27647363"
                           y3="1.3074"
                           yFract="0.22186313"
                           z3="4.06736"
                           zFract="0.73732798"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1847"
                           xFract="0.03134322"
                           y3="2.99696"
                           yFract="0.50857803"
                           z3="5.49759"
                           zFract="0.996599"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38144"
                           xFract="0.23442757"
                           y3="4.50988"
                           yFract="0.76531749"
                           z3="1.49361"
                           zFract="0.2707605"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14482"
                           xFract="0.02457566"
                           y3="2.88868"
                           yFract="0.49020314"
                           z3="2.85031"
                           zFract="0.51670206"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53378"
                           xFract="0.26027936"
                           y3="4.59086"
                           yFract="0.77905963"
                           z3="3.99467"
                           zFract="0.72415079"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08197"
                           xFract="0.52300406"
                           y3="5.83472"
                           yFract="0.99014015"
                           z3="0.07282"
                           zFract="0.01320076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3701"
                           xFract="0.74159711"
                           y3="1.69794"
                           yFract="0.28813697"
                           z3="1.33278"
                           zFract="0.24160536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.14861"
                           xFract="0.53431273"
                           y3="5.87034"
                           yFract="0.99618479"
                           z3="2.59856"
                           zFract="0.47106501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33857"
                           xFract="0.73624653"
                           y3="1.55935"
                           yFract="0.26461853"
                           z3="4.25275"
                           zFract="0.77093534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.67074"
                           xFract="0.45321916"
                           y3="3.0652"
                           yFract="0.52015822"
                           z3="0.00575"
                           zFract="0.00104236"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4719"
                           xFract="0.75887236"
                           y3="4.18452"
                           yFract="0.71010456"
                           z3="1.3871"
                           zFract="0.25145245"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91527"
                           xFract="0.49471541"
                           y3="2.98758"
                           yFract="0.50698627"
                           z3="2.8249"
                           zFract="0.51209576"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38111"
                           xFract="0.74346548"
                           y3="4.26456"
                           yFract="0.72368718"
                           z3="4.19099"
                           zFract="0.75973953"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" 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 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;;s3s6s8s9;s1;s2s6s10;s3s9s10s11s13;s2s4s6s8s10s12s14;s3s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81911"
                           xFract="0.98749117"
                           y3="0.00373"
                           yFract="0.00063297"
                           z3="5.49355"
                           zFract="0.99586663"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48588"
                           xFract="0.25215082"
                           y3="1.37928"
                           yFract="0.23406102"
                           z3="1.37253"
                           zFract="0.24881121"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.6069"
                           xFract="0.95147956"
                           y3="5.88956"
                           yFract="0.99944639"
                           z3="2.70288"
                           zFract="0.48997606"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64435"
                           xFract="0.27904286"
                           y3="1.30768"
                           yFract="0.22191064"
                           z3="4.06282"
                           zFract="0.73650497"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18846"
                           xFract="0.03198128"
                           y3="2.99651"
                           yFract="0.50850167"
                           z3="5.49007"
                           zFract="0.99523578"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37115"
                           xFract="0.23268137"
                           y3="4.5135"
                           yFract="0.7659318"
                           z3="1.49111"
                           zFract="0.2703073"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14111"
                           xFract="0.02394608"
                           y3="2.88962"
                           yFract="0.49036265"
                           z3="2.85445"
                           zFract="0.51745256"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52343"
                           xFract="0.25852298"
                           y3="4.58721"
                           yFract="0.77844023"
                           z3="3.99745"
                           zFract="0.72465474"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08016"
                           xFract="0.52269691"
                           y3="5.83744"
                           yFract="0.99060173"
                           z3="0.07789"
                           zFract="0.01411984"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36887"
                           xFract="0.74138838"
                           y3="1.70042"
                           yFract="0.28855783"
                           z3="1.33346"
                           zFract="0.24172863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.14353"
                           xFract="0.53345067"
                           y3="5.86986"
                           yFract="0.99610334"
                           z3="2.59367"
                           zFract="0.47017856"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32224"
                           xFract="0.73347536"
                           y3="1.56221"
                           yFract="0.26510387"
                           z3="4.25194"
                           zFract="0.7707885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.66422"
                           xFract="0.45211273"
                           y3="3.06334"
                           yFract="0.51984259"
                           z3="0.01848"
                           zFract="0.00335004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.49261"
                           xFract="0.76238681"
                           y3="4.18659"
                           yFract="0.71045583"
                           z3="1.3808"
                           zFract="0.25031039"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90814"
                           xFract="0.49350546"
                           y3="2.99129"
                           yFract="0.50761585"
                           z3="2.81299"
                           zFract="0.50993672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38243"
                           xFract="0.74368948"
                           y3="4.25716"
                           yFract="0.72243142"
                           z3="4.19671"
                           zFract="0.76077645"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" 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 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;;s3s6s8s9;s1;s2s6s10;s3s9s10s11s13;s2s4s6s8s10s12s14;s3s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81516"
                           xFract="0.98682086"
                           y3="5.89173"
                           yFract="0.99981463"
                           z3="5.47856"
                           zFract="0.99314925"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50309"
                           xFract="0.25507132"
                           y3="1.37428"
                           yFract="0.23321253"
                           z3="1.38085"
                           zFract="0.25031945"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.61481"
                           xFract="0.95282187"
                           y3="0.0024"
                           yFract="0.00040728"
                           z3="2.7173"
                           zFract="0.49259011"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65811"
                           xFract="0.2813779"
                           y3="1.3077"
                           yFract="0.22191404"
                           z3="4.0588"
                           zFract="0.73577622"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19189"
                           xFract="0.03256334"
                           y3="2.99548"
                           yFract="0.50832688"
                           z3="5.48242"
                           zFract="0.99384899"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36152"
                           xFract="0.23104718"
                           y3="4.5174"
                           yFract="0.76659362"
                           z3="1.4884"
                           zFract="0.26981604"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13724"
                           xFract="0.02328935"
                           y3="2.89011"
                           yFract="0.49044581"
                           z3="2.85846"
                           zFract="0.51817949"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51313"
                           xFract="0.25677509"
                           y3="4.58431"
                           yFract="0.77794811"
                           z3="4.00069"
                           zFract="0.72524209"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07819"
                           xFract="0.5223626"
                           y3="5.83968"
                           yFract="0.99098185"
                           z3="0.08265"
                           zFract="0.01498273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36807"
                           xFract="0.74125262"
                           y3="1.70247"
                           yFract="0.28890571"
                           z3="1.33386"
                           zFract="0.24180114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1385"
                           xFract="0.53259709"
                           y3="5.86932"
                           yFract="0.9960117"
                           z3="2.58967"
                           zFract="0.46945344"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.30694"
                           xFract="0.73087898"
                           y3="1.5652"
                           yFract="0.26561127"
                           z3="4.25087"
                           zFract="0.77059453"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.6588"
                           xFract="0.45119297"
                           y3="3.06132"
                           yFract="0.5194998"
                           z3="0.03065"
                           zFract="0.00555621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.51232"
                           xFract="0.76573155"
                           y3="4.18894"
                           yFract="0.71085462"
                           z3="1.37442"
                           zFract="0.24915383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90075"
                           xFract="0.49225139"
                           y3="2.99452"
                           yFract="0.50816397"
                           z3="2.80106"
                           zFract="0.50777406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38406"
                           xFract="0.74396609"
                           y3="4.25054"
                           yFract="0.72130802"
                           z3="4.20215"
                           zFract="0.76176261"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a5" 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 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s14;s1s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81139"
                           xFract="0.9861811"
                           y3="5.88733"
                           yFract="0.99906796"
                           z3="5.46442"
                           zFract="0.99058597"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51901"
                           xFract="0.25777292"
                           y3="1.36939"
                           yFract="0.23238271"
                           z3="1.3889"
                           zFract="0.25177875"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.62301"
                           xFract="0.95421339"
                           y3="0.00841"
                           yFract="0.00142716"
                           z3="2.73143"
                           zFract="0.49515159"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67036"
                           xFract="0.2834567"
                           y3="1.30749"
                           yFract="0.2218784"
                           z3="4.05533"
                           zFract="0.73514719"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19498"
                           xFract="0.03308771"
                           y3="2.9938"
                           yFract="0.50804179"
                           z3="5.47475"
                           zFract="0.99245858"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35259"
                           xFract="0.22953178"
                           y3="4.52155"
                           yFract="0.76729787"
                           z3="1.48555"
                           zFract="0.26929939"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1333"
                           xFract="0.02262074"
                           y3="2.8901"
                           yFract="0.49044411"
                           z3="2.86227"
                           zFract="0.51887016"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50311"
                           xFract="0.25507472"
                           y3="4.58214"
                           yFract="0.77757987"
                           z3="4.0043"
                           zFract="0.72589651"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07613"
                           xFract="0.52201302"
                           y3="5.84134"
                           yFract="0.99126355"
                           z3="0.08704"
                           zFract="0.01577855"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36774"
                           xFract="0.74119662"
                           y3="1.70406"
                           yFract="0.28917553"
                           z3="1.33399"
                           zFract="0.24182471"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13369"
                           xFract="0.53178084"
                           y3="5.86859"
                           yFract="0.99588782"
                           z3="2.58659"
                           zFract="0.4688951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.29279"
                           xFract="0.72847776"
                           y3="1.5683"
                           yFract="0.26613733"
                           z3="4.24957"
                           zFract="0.77035887"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.65452"
                           xFract="0.45046666"
                           y3="3.05925"
                           yFract="0.51914852"
                           z3="0.0421"
                           zFract="0.00763186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.5308"
                           xFract="0.76886757"
                           y3="4.19156"
                           yFract="0.71129923"
                           z3="1.36809"
                           zFract="0.24800633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89328"
                           xFract="0.49098375"
                           y3="2.99739"
                           yFract="0.508651"
                           z3="2.78926"
                           zFract="0.50563496"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38586"
                           xFract="0.74427155"
                           y3="4.24471"
                           yFract="0.72031868"
                           z3="4.20721"
                           zFract="0.76267988"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" 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 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s14;s1s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80784"
                           xFract="0.98557867"
                           y3="5.88348"
                           yFract="0.99841462"
                           z3="5.45125"
                           zFract="0.98819852"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53339"
                           xFract="0.26021317"
                           y3="1.36466"
                           yFract="0.23158003"
                           z3="1.39657"
                           zFract="0.25316916"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.63134"
                           xFract="0.95562698"
                           y3="0.01471"
                           yFract="0.00249626"
                           z3="2.74513"
                           zFract="0.49763511"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68105"
                           xFract="0.28527078"
                           y3="1.30707"
                           yFract="0.22180713"
                           z3="4.05244"
                           zFract="0.73462329"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19774"
                           xFract="0.03355608"
                           y3="2.9914"
                           yFract="0.50763451"
                           z3="5.46719"
                           zFract="0.99108811"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34436"
                           xFract="0.22813517"
                           y3="4.52591"
                           yFract="0.76803775"
                           z3="1.48261"
                           zFract="0.26876643"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12937"
                           xFract="0.02195383"
                           y3="2.88954"
                           yFract="0.49034908"
                           z3="2.86583"
                           zFract="0.51951552"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49356"
                           xFract="0.2534541"
                           y3="4.58066"
                           yFract="0.77732871"
                           z3="4.00821"
                           zFract="0.72660531"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07404"
                           xFract="0.52165835"
                           y3="5.84236"
                           yFract="0.99143664"
                           z3="0.09099"
                           zFract="0.0164946"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3679"
                           xFract="0.74122377"
                           y3="1.70519"
                           yFract="0.28936729"
                           z3="1.33387"
                           zFract="0.24180295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12928"
                           xFract="0.53103247"
                           y3="5.86755"
                           yFract="0.99571134"
                           z3="2.58444"
                           zFract="0.46850535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.27987"
                           xFract="0.72628526"
                           y3="1.57149"
                           yFract="0.26667867"
                           z3="4.24805"
                           zFract="0.77008332"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.65139"
                           xFract="0.44993551"
                           y3="3.0572"
                           yFract="0.51880064"
                           z3="0.05274"
                           zFract="0.00956067"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.54789"
                           xFract="0.77176771"
                           y3="4.19448"
                           yFract="0.71179475"
                           z3="1.36195"
                           zFract="0.24689328"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88586"
                           xFract="0.48972459"
                           y3="3.00002"
                           yFract="0.50909731"
                           z3="2.77771"
                           zFract="0.50354119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38769"
                           xFract="0.7445821"
                           y3="4.23969"
                           yFract="0.7194668"
                           z3="4.21182"
                           zFract="0.76351558"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" 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 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s14;s1s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80454"
                           xFract="0.98501867"
                           y3="5.88029"
                           yFract="0.99787329"
                           z3="5.43913"
                           zFract="0.98600141"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54607"
                           xFract="0.26236494"
                           y3="1.36013"
                           yFract="0.2308113"
                           z3="1.40378"
                           zFract="0.25447619"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.63963"
                           xFract="0.95703377"
                           y3="0.02125"
                           yFract="0.00360608"
                           z3="2.75829"
                           zFract="0.50002075"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69016"
                           xFract="0.28681672"
                           y3="1.3065"
                           yFract="0.2217104"
                           z3="4.05015"
                           zFract="0.73420816"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2002"
                           xFract="0.03397353"
                           y3="2.98825"
                           yFract="0.50709997"
                           z3="5.45981"
                           zFract="0.98975027"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33681"
                           xFract="0.22685395"
                           y3="4.53043"
                           yFract="0.76880478"
                           z3="1.47961"
                           zFract="0.26822259"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12549"
                           xFract="0.0212954"
                           y3="2.88842"
                           yFract="0.49015902"
                           z3="2.86911"
                           zFract="0.52011011"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48461"
                           xFract="0.25193531"
                           y3="4.5798"
                           yFract="0.77718277"
                           z3="4.01235"
                           zFract="0.7273558"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07197"
                           xFract="0.52130708"
                           y3="5.84273"
                           yFract="0.99149943"
                           z3="0.09448"
                           zFract="0.01712726"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36855"
                           xFract="0.74133408"
                           y3="1.70584"
                           yFract="0.28947759"
                           z3="1.33353"
                           zFract="0.24174132"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12539"
                           xFract="0.53037235"
                           y3="5.86609"
                           yFract="0.99546358"
                           z3="2.58319"
                           zFract="0.46827875"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.26821"
                           xFract="0.72430658"
                           y3="1.57476"
                           yFract="0.26723358"
                           z3="4.24634"
                           zFract="0.76977334"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.6494"
                           xFract="0.44959781"
                           y3="3.05527"
                           yFract="0.51847312"
                           z3="0.06253"
                           zFract="0.01133539"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.56351"
                           xFract="0.77441839"
                           y3="4.19767"
                           yFract="0.71233609"
                           z3="1.35607"
                           zFract="0.24582735"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87859"
                           xFract="0.48849089"
                           y3="3.00254"
                           yFract="0.50952495"
                           z3="2.76652"
                           zFract="0.50151267"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38943"
                           xFract="0.74487737"
                           y3="4.23542"
                           yFract="0.71874218"
                           z3="4.21593"
                           zFract="0.76426063"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" 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 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s14;s1s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80148"
                           xFract="0.98449939"
                           y3="5.87784"
                           yFract="0.99745753"
                           z3="5.42807"
                           zFract="0.98399646"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55697"
                           xFract="0.26421465"
                           y3="1.35584"
                           yFract="0.2300833"
                           z3="1.41047"
                           zFract="0.25568895"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.64776"
                           xFract="0.95841342"
                           y3="0.02802"
                           yFract="0.00475494"
                           z3="2.77086"
                           zFract="0.50229943"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69772"
                           xFract="0.28809964"
                           y3="1.30582"
                           yFract="0.22159501"
                           z3="4.04844"
                           zFract="0.73389817"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20239"
                           xFract="0.03434517"
                           y3="2.98434"
                           yFract="0.50643645"
                           z3="5.45267"
                           zFract="0.98845593"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32992"
                           xFract="0.22568473"
                           y3="4.53507"
                           yFract="0.76959218"
                           z3="1.47658"
                           zFract="0.26767332"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12172"
                           xFract="0.02065564"
                           y3="2.88675"
                           yFract="0.48987562"
                           z3="2.87209"
                           zFract="0.52065032"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47637"
                           xFract="0.250537"
                           y3="4.57949"
                           yFract="0.77713017"
                           z3="4.01666"
                           zFract="0.72813712"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06995"
                           xFract="0.52096429"
                           y3="5.84243"
                           yFract="0.99144852"
                           z3="0.09749"
                           zFract="0.01767291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36968"
                           xFract="0.74152583"
                           y3="1.70602"
                           yFract="0.28950813"
                           z3="1.33298"
                           zFract="0.24164162"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12212"
                           xFract="0.52981743"
                           y3="5.86415"
                           yFract="0.99513436"
                           z3="2.58283"
                           zFract="0.46821349"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.2578"
                           xFract="0.72254003"
                           y3="1.57808"
                           yFract="0.26779698"
                           z3="4.24446"
                           zFract="0.76943253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.64848"
                           xFract="0.44944169"
                           y3="3.05352"
                           yFract="0.51817615"
                           z3="0.07144"
                           zFract="0.01295059"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.57764"
                           xFract="0.77681622"
                           y3="4.20114"
                           yFract="0.71292494"
                           z3="1.35053"
                           zFract="0.24482307"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87158"
                           xFract="0.4873013"
                           y3="3.00503"
                           yFract="0.5099475"
                           z3="2.75574"
                           zFract="0.49955848"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39099"
                           xFract="0.7451421"
                           y3="4.23186"
                           yFract="0.71813806"
                           z3="4.2195"
                           zFract="0.7649078"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" 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 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s14;s1s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79866"
                           xFract="0.98402084"
                           y3="5.87616"
                           yFract="0.99717244"
                           z3="5.41808"
                           zFract="0.98218549"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56605"
                           xFract="0.26575551"
                           y3="1.35182"
                           yFract="0.22940111"
                           z3="1.41661"
                           zFract="0.256802"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.65565"
                           xFract="0.95975234"
                           y3="0.03499"
                           yFract="0.00593773"
                           z3="2.7828"
                           zFract="0.5044639"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7038"
                           xFract="0.2891314"
                           y3="1.30505"
                           yFract="0.22146434"
                           z3="4.04732"
                           zFract="0.73369514"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20433"
                           xFract="0.03467439"
                           y3="2.97966"
                           yFract="0.50564226"
                           z3="5.44583"
                           zFract="0.98721598"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32363"
                           xFract="0.22461733"
                           y3="4.5398"
                           yFract="0.77039485"
                           z3="1.47355"
                           zFract="0.26712404"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11809"
                           xFract="0.02003963"
                           y3="2.88453"
                           yFract="0.48949889"
                           z3="2.87473"
                           zFract="0.5211289"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46889"
                           xFract="0.24926765"
                           y3="4.57965"
                           yFract="0.77715732"
                           z3="4.02108"
                           zFract="0.72893837"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06803"
                           xFract="0.52063847"
                           y3="5.84148"
                           yFract="0.99128731"
                           z3="0.10001"
                           zFract="0.01812974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37128"
                           xFract="0.74179735"
                           y3="1.70576"
                           yFract="0.28946401"
                           z3="1.33226"
                           zFract="0.2415111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11955"
                           xFract="0.52938131"
                           y3="5.86168"
                           yFract="0.99471521"
                           z3="2.58331"
                           zFract="0.4683005"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.24857"
                           xFract="0.72097371"
                           y3="1.58145"
                           yFract="0.26836886"
                           z3="4.24242"
                           zFract="0.76906272"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.64859"
                           xFract="0.44946035"
                           y3="3.05198"
                           yFract="0.51791482"
                           z3="0.07949"
                           zFract="0.01440989"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.5903"
                           xFract="0.7789646"
                           y3="4.20487"
                           yFract="0.71355791"
                           z3="1.34539"
                           zFract="0.24389129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86485"
                           xFract="0.48615924"
                           y3="3.00759"
                           yFract="0.51038192"
                           z3="2.74541"
                           zFract="0.49768587"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3923"
                           xFract="0.7453644"
                           y3="4.22896"
                           yFract="0.71764594"
                           z3="4.22251"
                           zFract="0.76545345"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" 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 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s1s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79607"
                           xFract="0.98358133"
                           y3="5.87529"
                           yFract="0.9970248"
                           z3="5.40912"
                           zFract="0.98056122"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57334"
                           xFract="0.26699261"
                           y3="1.34806"
                           yFract="0.22876305"
                           z3="1.42221"
                           zFract="0.25781716"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.66323"
                           xFract="0.96103865"
                           y3="0.04213"
                           yFract="0.00714938"
                           z3="2.79409"
                           zFract="0.50651054"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70848"
                           xFract="0.28992559"
                           y3="1.30424"
                           yFract="0.22132688"
                           z3="4.04675"
                           zFract="0.73359181"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20607"
                           xFract="0.03496966"
                           y3="2.97421"
                           yFract="0.50471741"
                           z3="5.4393"
                           zFract="0.98603223"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31788"
                           xFract="0.22364156"
                           y3="4.54458"
                           yFract="0.77120601"
                           z3="1.47053"
                           zFract="0.26657658"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11462"
                           xFract="0.01945078"
                           y3="2.88181"
                           yFract="0.48903731"
                           z3="2.87704"
                           zFract="0.52154766"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46222"
                           xFract="0.24813577"
                           y3="4.5802"
                           yFract="0.77725065"
                           z3="4.02558"
                           zFract="0.72975413"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06623"
                           xFract="0.52033301"
                           y3="5.83988"
                           yFract="0.99101579"
                           z3="0.10207"
                           zFract="0.01850317"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37332"
                           xFract="0.74214354"
                           y3="1.70506"
                           yFract="0.28934522"
                           z3="1.33139"
                           zFract="0.24135338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11771"
                           xFract="0.52906906"
                           y3="5.85863"
                           yFract="0.99419763"
                           z3="2.58459"
                           zFract="0.46853254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.24048"
                           xFract="0.71960086"
                           y3="1.58485"
                           yFract="0.26894583"
                           z3="4.24025"
                           zFract="0.76866934"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.64964"
                           xFract="0.44963853"
                           y3="3.05068"
                           yFract="0.51769421"
                           z3="0.08671"
                           zFract="0.01571872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.60155"
                           xFract="0.7808737"
                           y3="4.20883"
                           yFract="0.71422992"
                           z3="1.34067"
                           zFract="0.24303565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85846"
                           xFract="0.48507487"
                           y3="3.01029"
                           yFract="0.51084011"
                           z3="2.73556"
                           zFract="0.49590027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39329"
                           xFract="0.7455324"
                           y3="4.22666"
                           yFract="0.71725563"
                           z3="4.22495"
                           zFract="0.76589577"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" 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 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s1s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79367"
                           xFract="0.98317405"
                           y3="5.87525"
                           yFract="0.99701801"
                           z3="5.40116"
                           zFract="0.97911824"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57888"
                           xFract="0.26793273"
                           y3="1.34456"
                           yFract="0.22816911"
                           z3="1.42724"
                           zFract="0.258729"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.67045"
                           xFract="0.96226387"
                           y3="0.04944"
                           yFract="0.00838987"
                           z3="2.80475"
                           zFract="0.50844298"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71185"
                           xFract="0.29049747"
                           y3="1.30341"
                           yFract="0.22118603"
                           z3="4.04671"
                           zFract="0.73358456"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20762"
                           xFract="0.03523269"
                           y3="2.96801"
                           yFract="0.50366528"
                           z3="5.43311"
                           zFract="0.98491011"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31261"
                           xFract="0.22274726"
                           y3="4.54942"
                           yFract="0.77202735"
                           z3="1.46751"
                           zFract="0.26602911"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11132"
                           xFract="0.01889078"
                           y3="2.8786"
                           yFract="0.48849258"
                           z3="2.87901"
                           zFract="0.52190478"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45637"
                           xFract="0.24714304"
                           y3="4.58106"
                           yFract="0.77739659"
                           z3="4.0301"
                           zFract="0.73057351"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06456"
                           xFract="0.52004962"
                           y3="5.83767"
                           yFract="0.99064076"
                           z3="0.10366"
                           zFract="0.01879141"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37579"
                           xFract="0.74256269"
                           y3="1.70394"
                           yFract="0.28915516"
                           z3="1.33039"
                           zFract="0.2411721"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11663"
                           xFract="0.52888579"
                           y3="5.85497"
                           yFract="0.99357654"
                           z3="2.58665"
                           zFract="0.46890598"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.23342"
                           xFract="0.71840279"
                           y3="1.58829"
                           yFract="0.26952959"
                           z3="4.23796"
                           zFract="0.76825422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.65155"
                           xFract="0.44996266"
                           y3="3.04966"
                           yFract="0.51752112"
                           z3="0.09314"
                           zFract="0.01688435"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.61147"
                           xFract="0.78255711"
                           y3="4.21303"
                           yFract="0.71494265"
                           z3="1.3364"
                           zFract="0.24226159"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85241"
                           xFract="0.48404819"
                           y3="3.0132"
                           yFract="0.51133393"
                           z3="2.72618"
                           zFract="0.49419987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39396"
                           xFract="0.7456461"
                           y3="4.22489"
                           yFract="0.71695527"
                           z3="4.22682"
                           zFract="0.76623476"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" 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 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s1s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79145"
                           xFract="0.98279732"
                           y3="5.87607"
                           yFract="0.99715716"
                           z3="5.39415"
                           zFract="0.97784747"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58275"
                           xFract="0.26858947"
                           y3="1.3413"
                           yFract="0.22761589"
                           z3="1.43174"
                           zFract="0.25954476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.67731"
                           xFract="0.96342799"
                           y3="0.05692"
                           yFract="0.00965921"
                           z3="2.81478"
                           zFract="0.51026121"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71401"
                           xFract="0.29086402"
                           y3="1.30261"
                           yFract="0.22105028"
                           z3="4.0472"
                           zFract="0.73367339"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20903"
                           xFract="0.03547197"
                           y3="2.96107"
                           yFract="0.50248757"
                           z3="5.42727"
                           zFract="0.98385144"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.30776"
                           xFract="0.22192422"
                           y3="4.55428"
                           yFract="0.77285208"
                           z3="1.46452"
                           zFract="0.26548709"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1082"
                           xFract="0.01836132"
                           y3="2.87494"
                           yFract="0.48787149"
                           z3="2.88064"
                           zFract="0.52220026"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45132"
                           xFract="0.24628606"
                           y3="4.58215"
                           yFract="0.77758156"
                           z3="4.03464"
                           zFract="0.73139652"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06304"
                           xFract="0.51979168"
                           y3="5.83488"
                           yFract="0.9901673"
                           z3="0.10483"
                           zFract="0.0190035"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37865"
                           xFract="0.74304803"
                           y3="1.7024"
                           yFract="0.28889383"
                           z3="1.32929"
                           zFract="0.2409727"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11633"
                           xFract="0.52883488"
                           y3="5.8507"
                           yFract="0.99285193"
                           z3="2.58943"
                           zFract="0.46940993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.22733"
                           xFract="0.71736933"
                           y3="1.59177"
                           yFract="0.27012014"
                           z3="4.23555"
                           zFract="0.76781733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.65427"
                           xFract="0.45042424"
                           y3="3.04892"
                           yFract="0.51739554"
                           z3="0.09882"
                           zFract="0.01791402"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.62016"
                           xFract="0.78403178"
                           y3="4.21743"
                           yFract="0.71568932"
                           z3="1.33257"
                           zFract="0.24156729"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84671"
                           xFract="0.48308091"
                           y3="3.01637"
                           yFract="0.51187187"
                           z3="2.71727"
                           zFract="0.49258467"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39427"
                           xFract="0.74569871"
                           y3="4.22361"
                           yFract="0.71673805"
                           z3="4.22813"
                           zFract="0.76647224"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s1s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78938"
                           xFract="0.98244605"
                           y3="5.87774"
                           yFract="0.99744056"
                           z3="5.38806"
                           zFract="0.97674348"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58501"
                           xFract="0.26897298"
                           y3="1.33826"
                           yFract="0.22710001"
                           z3="1.4357"
                           zFract="0.26026262"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68377"
                           xFract="0.96452424"
                           y3="0.06456"
                           yFract="0.0109557"
                           z3="2.82419"
                           zFract="0.51196705"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71504"
                           xFract="0.29103881"
                           y3="1.30185"
                           yFract="0.2209213"
                           z3="4.04818"
                           zFract="0.73385104"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21031"
                           xFract="0.03568918"
                           y3="2.95339"
                           yFract="0.50118429"
                           z3="5.42178"
                           zFract="0.98285622"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.30326"
                           xFract="0.22116058"
                           y3="4.55915"
                           yFract="0.77367851"
                           z3="1.46153"
                           zFract="0.26494506"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10527"
                           xFract="0.01786411"
                           y3="2.87085"
                           yFract="0.48717742"
                           z3="2.88192"
                           zFract="0.5224323"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44708"
                           xFract="0.24556654"
                           y3="4.58341"
                           yFract="0.77779538"
                           z3="4.03918"
                           zFract="0.73221953"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06168"
                           xFract="0.51956089"
                           y3="5.83154"
                           yFract="0.98960051"
                           z3="0.10557"
                           zFract="0.01913765"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38189"
                           xFract="0.74359785"
                           y3="1.70047"
                           yFract="0.28856631"
                           z3="1.32809"
                           zFract="0.24075516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11679"
                           xFract="0.52891294"
                           y3="5.84581"
                           yFract="0.9920221"
                           z3="2.59289"
                           zFract="0.47003716"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.2221"
                           xFract="0.71648181"
                           y3="1.5953"
                           yFract="0.27071917"
                           z3="4.23302"
                           zFract="0.7673587"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.65771"
                           xFract="0.451008"
                           y3="3.04846"
                           yFract="0.51731748"
                           z3="0.10381"
                           zFract="0.0188186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.62771"
                           xFract="0.785313"
                           y3="4.22203"
                           yFract="0.71646993"
                           z3="1.32919"
                           zFract="0.24095457"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84134"
                           xFract="0.48216964"
                           y3="3.01981"
                           yFract="0.51245563"
                           z3="2.70881"
                           zFract="0.49105105"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39424"
                           xFract="0.74569362"
                           y3="4.22277"
                           yFract="0.71659551"
                           z3="4.22888"
                           zFract="0.7666082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s1s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78742"
                           xFract="0.98211344"
                           y3="5.88028"
                           yFract="0.99787159"
                           z3="5.38286"
                           zFract="0.97580083"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58576"
                           xFract="0.26910026"
                           y3="1.33542"
                           yFract="0.22661807"
                           z3="1.43916"
                           zFract="0.26088985"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68984"
                           xFract="0.96555431"
                           y3="0.07237"
                           yFract="0.01228104"
                           z3="2.83299"
                           zFract="0.51356231"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71505"
                           xFract="0.29104051"
                           y3="1.30116"
                           yFract="0.22080421"
                           z3="4.04963"
                           zFract="0.73411389"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21148"
                           xFract="0.03588773"
                           y3="2.9450"
                           yFract="0.49976053"
                           z3="5.41664"
                           zFract="0.98192444"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29907"
                           xFract="0.22044954"
                           y3="4.56403"
                           yFract="0.77450664"
                           z3="1.45855"
                           zFract="0.26440485"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10253"
                           xFract="0.01739913"
                           y3="2.86638"
                           yFract="0.48641887"
                           z3="2.88286"
                           zFract="0.5226027"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44363"
                           xFract="0.24498108"
                           y3="4.58478"
                           yFract="0.77802787"
                           z3="4.04369"
                           zFract="0.7330371"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06048"
                           xFract="0.51935725"
                           y3="5.82769"
                           yFract="0.98894718"
                           z3="0.10593"
                           zFract="0.01920291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38547"
                           xFract="0.74420537"
                           y3="1.69814"
                           yFract="0.28817091"
                           z3="1.32682"
                           zFract="0.24052494"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11799"
                           xFract="0.52911658"
                           y3="5.84031"
                           yFract="0.99108876"
                           z3="2.59701"
                           zFract="0.47078403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.21767"
                           xFract="0.71573005"
                           y3="1.59886"
                           yFract="0.2713233"
                           z3="4.23037"
                           zFract="0.76687831"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.66183"
                           xFract="0.45170715"
                           y3="3.04829"
                           yFract="0.51728863"
                           z3="0.10815"
                           zFract="0.01960535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.6342"
                           xFract="0.78641434"
                           y3="4.22682"
                           yFract="0.71728278"
                           z3="1.32625"
                           zFract="0.24042161"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83631"
                           xFract="0.48131606"
                           y3="3.02357"
                           yFract="0.5130937"
                           z3="2.70079"
                           zFract="0.48959719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39386"
                           xFract="0.74562913"
                           y3="4.22232"
                           yFract="0.71651914"
                           z3="4.2291"
                           zFract="0.76664808"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s1s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78554"
                           xFract="0.98179441"
                           y3="5.88369"
                           yFract="0.99845026"
                           z3="5.37851"
                           zFract="0.97501227"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58507"
                           xFract="0.26898316"
                           y3="1.33276"
                           yFract="0.22616667"
                           z3="1.44211"
                           zFract="0.26142462"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69551"
                           xFract="0.9665165"
                           y3="0.08034"
                           yFract="0.01363354"
                           z3="2.8412"
                           zFract="0.51505061"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71412"
                           xFract="0.29088269"
                           y3="1.30056"
                           yFract="0.22070239"
                           z3="4.05154"
                           zFract="0.73446014"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21257"
                           xFract="0.0360727"
                           y3="2.93591"
                           yFract="0.49821797"
                           z3="5.41187"
                           zFract="0.98105974"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29513"
                           xFract="0.21978093"
                           y3="4.56891"
                           yFract="0.77533476"
                           z3="1.45557"
                           zFract="0.26386464"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09998"
                           xFract="0.0169664"
                           y3="2.86157"
                           yFract="0.48560263"
                           z3="2.88344"
                           zFract="0.52270784"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44093"
                           xFract="0.2445229"
                           y3="4.58619"
                           yFract="0.77826714"
                           z3="4.04819"
                           zFract="0.73385285"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05943"
                           xFract="0.51917907"
                           y3="5.82336"
                           yFract="0.98821238"
                           z3="0.10592"
                           zFract="0.0192011"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38935"
                           xFract="0.74486379"
                           y3="1.69542"
                           yFract="0.28770934"
                           z3="1.3255"
                           zFract="0.24028565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11993"
                           xFract="0.52944579"
                           y3="5.83422"
                           yFract="0.9900553"
                           z3="2.60174"
                           zFract="0.47164148"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.21395"
                           xFract="0.71509877"
                           y3="1.60248"
                           yFract="0.27193761"
                           z3="4.22762"
                           zFract="0.76637979"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.66656"
                           xFract="0.45250982"
                           y3="3.04839"
                           yFract="0.5173056"
                           z3="0.11188"
                           zFract="0.02028152"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.63973"
                           xFract="0.78735277"
                           y3="4.23177"
                           yFract="0.71812279"
                           z3="1.32375"
                           zFract="0.23996841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8316"
                           xFract="0.48051678"
                           y3="3.02764"
                           yFract="0.51378437"
                           z3="2.6932"
                           zFract="0.48822128"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39317"
                           xFract="0.74551204"
                           y3="4.22222"
                           yFract="0.71650217"
                           z3="4.22878"
                           zFract="0.76659007"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s1s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78373"
                           xFract="0.98148725"
                           y3="5.88797"
                           yFract="0.99917657"
                           z3="5.37498"
                           zFract="0.97437235"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58304"
                           xFract="0.26863868"
                           y3="1.33024"
                           yFract="0.22573903"
                           z3="1.44459"
                           zFract="0.26187419"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70077"
                           xFract="0.96740911"
                           y3="0.08848"
                           yFract="0.01501488"
                           z3="2.84884"
                           zFract="0.51643558"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71235"
                           xFract="0.29058232"
                           y3="1.30006"
                           yFract="0.22061755"
                           z3="4.05389"
                           zFract="0.73488614"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21358"
                           xFract="0.03624409"
                           y3="2.92614"
                           yFract="0.49656002"
                           z3="5.40745"
                           zFract="0.98025849"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29141"
                           xFract="0.21914966"
                           y3="4.57377"
                           yFract="0.77615949"
                           z3="1.45258"
                           zFract="0.26332261"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09763"
                           xFract="0.01656761"
                           y3="2.85645"
                           yFract="0.48473377"
                           z3="2.88367"
                           zFract="0.52274954"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43895"
                           xFract="0.2441869"
                           y3="4.58759"
                           yFract="0.77850472"
                           z3="4.05266"
                           zFract="0.73466317"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05855"
                           xFract="0.51902973"
                           y3="5.81859"
                           yFract="0.98740292"
                           z3="0.10557"
                           zFract="0.01913765"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39352"
                           xFract="0.74557143"
                           y3="1.69232"
                           yFract="0.28718327"
                           z3="1.32413"
                           zFract="0.24003729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12256"
                           xFract="0.5298921"
                           y3="5.82755"
                           yFract="0.98892342"
                           z3="2.60705"
                           zFract="0.47260407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.21085"
                           xFract="0.71457271"
                           y3="1.60614"
                           yFract="0.2725587"
                           z3="4.22475"
                           zFract="0.76585952"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.67186"
                           xFract="0.45340922"
                           y3="3.04876"
                           yFract="0.51736839"
                           z3="0.11504"
                           zFract="0.02085437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.64438"
                           xFract="0.78814187"
                           y3="4.23687"
                           yFract="0.71898825"
                           z3="1.32167"
                           zFract="0.23959135"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8272"
                           xFract="0.47977011"
                           y3="3.03203"
                           yFract="0.51452934"
                           z3="2.68601"
                           zFract="0.48691788"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39219"
                           xFract="0.74534574"
                           y3="4.22245"
                           yFract="0.7165412"
                           z3="4.22793"
                           zFract="0.76643598"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s1s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78195"
                           xFract="0.98118519"
                           y3="0.00031"
                           yFract="0.00005261"
                           z3="5.37226"
                           zFract="0.97387927"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57975"
                           xFract="0.26808037"
                           y3="1.32783"
                           yFract="0.22533006"
                           z3="1.44661"
                           zFract="0.26224038"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70565"
                           xFract="0.96823723"
                           y3="0.09678"
                           yFract="0.01642337"
                           z3="2.8559"
                           zFract="0.51771541"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70981"
                           xFract="0.29015129"
                           y3="1.29969"
                           yFract="0.22055476"
                           z3="4.05666"
                           zFract="0.73538829"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21453"
                           xFract="0.03640531"
                           y3="2.91572"
                           yFract="0.49479177"
                           z3="5.4034"
                           zFract="0.97952431"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28785"
                           xFract="0.21854553"
                           y3="4.57861"
                           yFract="0.77698083"
                           z3="1.44957"
                           zFract="0.26277696"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09549"
                           xFract="0.01620446"
                           y3="2.85106"
                           yFract="0.4838191"
                           z3="2.88355"
                           zFract="0.52272778"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43766"
                           xFract="0.24396799"
                           y3="4.58894"
                           yFract="0.77873381"
                           z3="4.05712"
                           zFract="0.73547168"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05783"
                           xFract="0.51890755"
                           y3="5.81343"
                           yFract="0.98652728"
                           z3="0.10491"
                           zFract="0.01901801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39794"
                           xFract="0.7463215"
                           y3="1.68883"
                           yFract="0.28659103"
                           z3="1.32273"
                           zFract="0.2397835"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12585"
                           xFract="0.53045041"
                           y3="5.82035"
                           yFract="0.98770159"
                           z3="2.6129"
                           zFract="0.47366456"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.20831"
                           xFract="0.71414167"
                           y3="1.60985"
                           yFract="0.27318828"
                           z3="4.22175"
                           zFract="0.76531568"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.67768"
                           xFract="0.45439687"
                           y3="3.04938"
                           yFract="0.5174736"
                           z3="0.11767"
                           zFract="0.02133113"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.64822"
                           xFract="0.78879351"
                           y3="4.24211"
                           yFract="0.71987746"
                           z3="1.3200"
                           zFract="0.23928861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8231"
                           xFract="0.47907435"
                           y3="3.03673"
                           yFract="0.51532692"
                           z3="2.67921"
                           zFract="0.48568518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39096"
                           xFract="0.74513701"
                           y3="4.22297"
                           yFract="0.71662945"
                           z3="4.22657"
                           zFract="0.76618944"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s1s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78019"
                           xFract="0.98088652"
                           y3="0.00635"
                           yFract="0.00107758"
                           z3="5.37034"
                           zFract="0.97353121"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57531"
                           xFract="0.26732691"
                           y3="1.32551"
                           yFract="0.22493636"
                           z3="1.44819"
                           zFract="0.2625268"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71012"
                           xFract="0.96899578"
                           y3="0.10524"
                           yFract="0.01785901"
                           z3="2.86241"
                           zFract="0.51889554"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70661"
                           xFract="0.28960826"
                           y3="1.29945"
                           yFract="0.22051403"
                           z3="4.05983"
                           zFract="0.73596294"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21541"
                           xFract="0.03655464"
                           y3="2.90469"
                           yFract="0.49292"
                           z3="5.39973"
                           zFract="0.97885901"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28443"
                           xFract="0.21796517"
                           y3="4.58341"
                           yFract="0.77779538"
                           z3="1.44654"
                           zFract="0.26222769"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09354"
                           xFract="0.01587355"
                           y3="2.84544"
                           yFract="0.4828654"
                           z3="2.88306"
                           zFract="0.52263896"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43702"
                           xFract="0.24385938"
                           y3="4.59018"
                           yFract="0.77894424"
                           z3="4.06155"
                           zFract="0.73627474"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05727"
                           xFract="0.51881252"
                           y3="5.80792"
                           yFract="0.98559225"
                           z3="0.10397"
                           zFract="0.0188476"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40256"
                           xFract="0.7471055"
                           y3="1.68495"
                           yFract="0.2859326"
                           z3="1.32131"
                           zFract="0.23952609"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12975"
                           xFract="0.53111223"
                           y3="5.81265"
                           yFract="0.98639492"
                           z3="2.61925"
                           zFract="0.47481568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.20626"
                           xFract="0.71379379"
                           y3="1.6136"
                           yFract="0.27382465"
                           z3="4.21863"
                           zFract="0.76475009"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.68398"
                           xFract="0.45546596"
                           y3="3.05025"
                           yFract="0.51762124"
                           z3="0.11979"
                           zFract="0.02171544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65132"
                           xFract="0.78931957"
                           y3="4.24745"
                           yFract="0.72078365"
                           z3="1.31873"
                           zFract="0.23905839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81928"
                           xFract="0.4784261"
                           y3="3.04174"
                           yFract="0.51617711"
                           z3="2.67278"
                           zFract="0.48451956"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38953"
                           xFract="0.74489434"
                           y3="4.22375"
                           yFract="0.71676181"
                           z3="4.2247"
                           zFract="0.76585045"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" 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 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s1s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77842"
                           xFract="0.98058616"
                           y3="0.01325"
                           yFract="0.0022485"
                           z3="5.3692"
                           zFract="0.97332456"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5698"
                           xFract="0.26639188"
                           y3="1.32325"
                           yFract="0.22455284"
                           z3="1.44935"
                           zFract="0.26273708"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7142"
                           xFract="0.96968815"
                           y3="0.11383"
                           yFract="0.01931672"
                           z3="2.86837"
                           zFract="0.51997597"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70284"
                           xFract="0.28896849"
                           y3="1.29937"
                           yFract="0.22050045"
                           z3="4.06338"
                           zFract="0.73660648"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21623"
                           xFract="0.03669379"
                           y3="2.89307"
                           yFract="0.49094811"
                           z3="5.39643"
                           zFract="0.97826079"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28111"
                           xFract="0.21740177"
                           y3="4.58817"
                           yFract="0.77860314"
                           z3="1.44348"
                           zFract="0.26167297"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09181"
                           xFract="0.01557997"
                           y3="2.83965"
                           yFract="0.48188285"
                           z3="2.88221"
                           zFract="0.52248487"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43696"
                           xFract="0.2438492"
                           y3="4.59126"
                           yFract="0.77912751"
                           z3="4.06597"
                           zFract="0.737076"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05686"
                           xFract="0.51874294"
                           y3="5.80211"
                           yFract="0.9846063"
                           z3="0.10276"
                           zFract="0.01862826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40735"
                           xFract="0.74791836"
                           y3="1.68067"
                           yFract="0.28520629"
                           z3="1.31989"
                           zFract="0.23926867"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13421"
                           xFract="0.53186908"
                           y3="5.80451"
                           yFract="0.98501358"
                           z3="2.62606"
                           zFract="0.47605019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.20463"
                           xFract="0.71351718"
                           y3="1.61741"
                           yFract="0.2744712"
                           z3="4.21538"
                           zFract="0.76416093"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.69071"
                           xFract="0.45660803"
                           y3="3.05134"
                           yFract="0.51780621"
                           z3="0.12144"
                           zFract="0.02201455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65375"
                           xFract="0.78973194"
                           y3="4.25288"
                           yFract="0.72170511"
                           z3="1.31784"
                           zFract="0.23889705"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81573"
                           xFract="0.47782367"
                           y3="3.04703"
                           yFract="0.51707481"
                           z3="2.66671"
                           zFract="0.48341919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38795"
                           xFract="0.74462622"
                           y3="4.22478"
                           yFract="0.7169366"
                           z3="4.22233"
                           zFract="0.76542082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s1s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77664"
                           xFract="0.98028409"
                           y3="0.02101"
                           yFract="0.00356535"
                           z3="5.36882"
                           zFract="0.97325567"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56333"
                           xFract="0.26529393"
                           y3="1.32101"
                           yFract="0.22417272"
                           z3="1.4501"
                           zFract="0.26287304"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71788"
                           xFract="0.97031264"
                           y3="0.12254"
                           yFract="0.02079479"
                           z3="2.87378"
                           zFract="0.52095669"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69858"
                           xFract="0.28824558"
                           y3="1.29945"
                           yFract="0.22051403"
                           z3="4.06729"
                           zFract="0.73731529"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21699"
                           xFract="0.03682276"
                           y3="2.88092"
                           yFract="0.48888628"
                           z3="5.39352"
                           zFract="0.97773327"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27787"
                           xFract="0.21685195"
                           y3="4.59287"
                           yFract="0.77940073"
                           z3="1.44039"
                           zFract="0.26111282"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0903"
                           xFract="0.01532373"
                           y3="2.83374"
                           yFract="0.48087993"
                           z3="2.88099"
                           zFract="0.52226371"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43746"
                           xFract="0.24393405"
                           y3="4.59216"
                           yFract="0.77928024"
                           z3="4.07038"
                           zFract="0.73787544"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05661"
                           xFract="0.51870052"
                           y3="5.79604"
                           yFract="0.98357623"
                           z3="0.10133"
                           zFract="0.01836903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41227"
                           xFract="0.74875327"
                           y3="1.6760"
                           yFract="0.2844138"
                           z3="1.31848"
                           zFract="0.23901307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13918"
                           xFract="0.53271248"
                           y3="5.79598"
                           yFract="0.98356605"
                           z3="2.6333"
                           zFract="0.47736265"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.20335"
                           xFract="0.71329997"
                           y3="1.62125"
                           yFract="0.27512284"
                           z3="4.21199"
                           zFract="0.76354639"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.69784"
                           xFract="0.45781798"
                           y3="3.05264"
                           yFract="0.51802682"
                           z3="0.12264"
                           zFract="0.02223209"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65558"
                           xFract="0.79004248"
                           y3="4.25837"
                           yFract="0.72263675"
                           z3="1.31733"
                           zFract="0.2388046"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81243"
                           xFract="0.47726367"
                           y3="3.05258"
                           yFract="0.51801664"
                           z3="2.66099"
                           zFract="0.48238227"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38629"
                           xFract="0.74434452"
                           y3="4.22603"
                           yFract="0.71714872"
                           z3="4.21948"
                           zFract="0.76490417"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s1s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7748"
                           xFract="0.97997185"
                           y3="0.02961"
                           yFract="0.00502476"
                           z3="5.36918"
                           zFract="0.97332093"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5560"
                           xFract="0.26405004"
                           y3="1.31878"
                           yFract="0.22379429"
                           z3="1.45044"
                           zFract="0.26293468"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72117"
                           xFract="0.97087095"
                           y3="0.13132"
                           yFract="0.02228474"
                           z3="2.87865"
                           zFract="0.52183952"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69394"
                           xFract="0.28745818"
                           y3="1.29969"
                           yFract="0.22055476"
                           z3="4.07155"
                           zFract="0.73808754"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21767"
                           xFract="0.03693816"
                           y3="2.8683"
                           yFract="0.48674469"
                           z3="5.39102"
                           zFract="0.97728007"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27469"
                           xFract="0.21631231"
                           y3="4.59749"
                           yFract="0.78018473"
                           z3="1.43725"
                           zFract="0.2605436"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08901"
                           xFract="0.01510482"
                           y3="2.82776"
                           yFract="0.47986514"
                           z3="2.87939"
                           zFract="0.52197366"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43843"
                           xFract="0.24409865"
                           y3="4.59284"
                           yFract="0.77939563"
                           z3="4.07478"
                           zFract="0.73867307"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0565"
                           xFract="0.51868185"
                           y3="5.78976"
                           yFract="0.98251053"
                           z3="0.0997"
                           zFract="0.01807354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41726"
                           xFract="0.74960006"
                           y3="1.67094"
                           yFract="0.28355513"
                           z3="1.31708"
                           zFract="0.23875928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.14458"
                           xFract="0.53362885"
                           y3="5.78712"
                           yFract="0.98206253"
                           z3="2.64091"
                           zFract="0.47874219"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.20235"
                           xFract="0.71313027"
                           y3="1.62514"
                           yFract="0.27578296"
                           z3="4.20846"
                           zFract="0.76290648"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.70532"
                           xFract="0.45908732"
                           y3="3.05413"
                           yFract="0.51827967"
                           z3="0.12344"
                           zFract="0.02237711"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65686"
                           xFract="0.7902597"
                           y3="4.26389"
                           yFract="0.72357349"
                           z3="1.31718"
                           zFract="0.2387774"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.80937"
                           xFract="0.47674439"
                           y3="3.05833"
                           yFract="0.5189924"
                           z3="2.65561"
                           zFract="0.48140699"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38463"
                           xFract="0.74406282"
                           y3="4.22747"
                           yFract="0.71739309"
                           z3="4.21617"
                           zFract="0.76430414"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a5" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s1s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77291"
                           xFract="0.97965112"
                           y3="0.03902"
                           yFract="0.00662161"
                           z3="5.37026"
                           zFract="0.97351671"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54792"
                           xFract="0.26267888"
                           y3="1.31655"
                           yFract="0.22341587"
                           z3="1.45041"
                           zFract="0.26292924"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72406"
                           xFract="0.97136137"
                           y3="0.14014"
                           yFract="0.02378147"
                           z3="2.88297"
                           zFract="0.52262264"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68901"
                           xFract="0.28662157"
                           y3="1.30011"
                           yFract="0.22062603"
                           z3="4.07612"
                           zFract="0.73891598"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21828"
                           xFract="0.03704167"
                           y3="2.85527"
                           yFract="0.48453353"
                           z3="5.38894"
                           zFract="0.97690301"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27154"
                           xFract="0.21577776"
                           y3="4.60201"
                           yFract="0.78095176"
                           z3="1.43408"
                           zFract="0.25996895"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08795"
                           xFract="0.01492494"
                           y3="2.82177"
                           yFract="0.47884865"
                           z3="2.87742"
                           zFract="0.52161654"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43983"
                           xFract="0.24433623"
                           y3="4.59326"
                           yFract="0.77946691"
                           z3="4.07919"
                           zFract="0.73947251"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05654"
                           xFract="0.51868864"
                           y3="5.78335"
                           yFract="0.98142277"
                           z3="0.09789"
                           zFract="0.01774543"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42226"
                           xFract="0.75044855"
                           y3="1.66549"
                           yFract="0.28263028"
                           z3="1.31573"
                           zFract="0.23851455"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.15035"
                           xFract="0.53460801"
                           y3="5.7780"
                           yFract="0.98051488"
                           z3="2.64886"
                           zFract="0.48018336"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.20157"
                           xFract="0.71299791"
                           y3="1.62906"
                           yFract="0.27644818"
                           z3="4.20478"
                           zFract="0.76223937"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71311"
                           xFract="0.46040927"
                           y3="3.05579"
                           yFract="0.51856137"
                           z3="0.12385"
                           zFract="0.02245144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65767"
                           xFract="0.79039715"
                           y3="4.2694"
                           yFract="0.72450852"
                           z3="1.31737"
                           zFract="0.23881185"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.80653"
                           xFract="0.47626245"
                           y3="3.06427"
                           yFract="0.5200004"
                           z3="2.65054"
                           zFract="0.48048791"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38306"
                           xFract="0.74379639"
                           y3="4.22908"
                           yFract="0.7176663"
                           z3="4.21242"
                           zFract="0.76362434"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" 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 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s1s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77093"
                           xFract="0.97931512"
                           y3="0.04919"
                           yFract="0.00834744"
                           z3="5.37204"
                           zFract="0.97383939"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53921"
                           xFract="0.26120082"
                           y3="1.31429"
                           yFract="0.22303235"
                           z3="1.4500"
                           zFract="0.26285491"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72656"
                           xFract="0.97178562"
                           y3="0.14893"
                           yFract="0.02527312"
                           z3="2.88674"
                           zFract="0.52330607"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68391"
                           xFract="0.28575611"
                           y3="1.30069"
                           yFract="0.22072446"
                           z3="4.08098"
                           zFract="0.739797"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21879"
                           xFract="0.03712822"
                           y3="2.84192"
                           yFract="0.48226806"
                           z3="5.38729"
                           zFract="0.9766039"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26841"
                           xFract="0.2152466"
                           y3="4.60643"
                           yFract="0.78170183"
                           z3="1.43087"
                           zFract="0.25938704"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08713"
                           xFract="0.01478578"
                           y3="2.81585"
                           yFract="0.47784403"
                           z3="2.87506"
                           zFract="0.52118872"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44157"
                           xFract="0.24463151"
                           y3="4.5934"
                           yFract="0.77949067"
                           z3="4.0836"
                           zFract="0.74027195"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05671"
                           xFract="0.51871749"
                           y3="5.77685"
                           yFract="0.98031973"
                           z3="0.09594"
                           zFract="0.01739193"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42721"
                           xFract="0.75128856"
                           y3="1.65967"
                           yFract="0.28164263"
                           z3="1.31444"
                           zFract="0.2382807"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.15642"
                           xFract="0.53563807"
                           y3="5.76871"
                           yFract="0.97893839"
                           z3="2.65709"
                           zFract="0.48167529"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.20095"
                           xFract="0.7128927"
                           y3="1.63301"
                           yFract="0.27711849"
                           z3="4.20095"
                           zFract="0.76154507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72117"
                           xFract="0.46177703"
                           y3="3.05761"
                           yFract="0.51887022"
                           z3="0.1239"
                           zFract="0.0224605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65805"
                           xFract="0.79046164"
                           y3="4.27487"
                           yFract="0.72543677"
                           z3="1.31789"
                           zFract="0.23890611"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8039"
                           xFract="0.47581614"
                           y3="3.07033"
                           yFract="0.52102877"
                           z3="2.64578"
                           zFract="0.47962502"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38165"
                           xFract="0.74355712"
                           y3="4.23083"
                           yFract="0.71796327"
                           z3="4.20824"
                           zFract="0.7628666"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" 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 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s1s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.76887"
                           xFract="0.97896554"
                           y3="0.06008"
                           yFract="0.01019545"
                           z3="5.37449"
                           zFract="0.97428352"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5300"
                           xFract="0.2596379"
                           y3="1.3120"
                           yFract="0.22264374"
                           z3="1.44923"
                           zFract="0.26271533"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72866"
                           xFract="0.97214198"
                           y3="0.15762"
                           yFract="0.02674779"
                           z3="2.88999"
                           zFract="0.52389522"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67875"
                           xFract="0.28488047"
                           y3="1.30144"
                           yFract="0.22085173"
                           z3="4.0861"
                           zFract="0.74072515"/>
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                           x3="0.2192"
                           xFract="0.0371978"
                           y3="2.82831"
                           yFract="0.47995847"
                           z3="5.38608"
                           zFract="0.97638455"/>
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                           id="a6"
                           x3="1.2653"
                           xFract="0.21471884"
                           y3="4.61072"
                           yFract="0.78242983"
                           z3="1.4276"
                           zFract="0.25879426"/>
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                           id="a7"
                           x3="0.08656"
                           xFract="0.01468906"
                           y3="2.81006"
                           yFract="0.47686148"
                           z3="2.87233"
                           zFract="0.52069383"/>
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                           x3="1.44357"
                           xFract="0.2449709"
                           y3="4.59325"
                           yFract="0.77946521"
                           z3="4.08804"
                           zFract="0.74107683"/>
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                           x3="3.05701"
                           xFract="0.5187684"
                           y3="5.77033"
                           yFract="0.9792133"
                           z3="0.09388"
                           zFract="0.0170185"/>
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                           id="a10"
                           x3="4.43205"
                           xFract="0.7521099"
                           y3="1.65347"
                           yFract="0.28059051"
                           z3="1.31322"
                           zFract="0.23805954"/>
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                           id="a11"
                           x3="3.16268"
                           xFract="0.53670038"
                           y3="5.75934"
                           yFract="0.97734832"
                           z3="2.66556"
                           zFract="0.48321072"/>
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                           id="a12"
                           x3="4.20042"
                           xFract="0.71280276"
                           y3="1.63698"
                           yFract="0.27779219"
                           z3="4.19697"
                           zFract="0.76082358"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72946"
                           xFract="0.46318383"
                           y3="3.05956"
                           yFract="0.51920113"
                           z3="0.12363"
                           zFract="0.02241155"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65808"
                           xFract="0.79046673"
                           y3="4.28025"
                           yFract="0.72634975"
                           z3="1.31871"
                           zFract="0.23905476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.80145"
                           xFract="0.47540038"
                           y3="3.07647"
                           yFract="0.52207072"
                           z3="2.64131"
                           zFract="0.4788147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38051"
                           xFract="0.74336366"
                           y3="4.23269"
                           yFract="0.71827891"
                           z3="4.20368"
                           zFract="0.76203996"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s1s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7667"
                           xFract="0.9785973"
                           y3="0.07161"
                           yFract="0.01215207"
                           z3="5.37756"
                           zFract="0.97484005"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52041"
                           xFract="0.25801049"
                           y3="1.30966"
                           yFract="0.22224665"
                           z3="1.4481"
                           zFract="0.26251048"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73038"
                           xFract="0.97243387"
                           y3="0.16616"
                           yFract="0.02819702"
                           z3="2.89271"
                           zFract="0.5243883"/>
                     <atom elementType="Cu"
                           id="a4"
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                           xFract="0.28401331"
                           y3="1.30235"
                           yFract="0.22100615"
                           z3="4.09144"
                           zFract="0.74169318"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21949"
                           xFract="0.03724701"
                           y3="2.81455"
                           yFract="0.47762343"
                           z3="5.38534"
                           zFract="0.9762504"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26218"
                           xFract="0.21418939"
                           y3="4.61486"
                           yFract="0.78313238"
                           z3="1.4243"
                           zFract="0.25819604"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08625"
                           xFract="0.01463645"
                           y3="2.80447"
                           yFract="0.47591287"
                           z3="2.86923"
                           zFract="0.52013187"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44576"
                           xFract="0.24534254"
                           y3="4.59277"
                           yFract="0.77938376"
                           z3="4.09249"
                           zFract="0.74188352"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05744"
                           xFract="0.51884137"
                           y3="5.76387"
                           yFract="0.97811705"
                           z3="0.09173"
                           zFract="0.01662875"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43669"
                           xFract="0.7528973"
                           y3="1.64693"
                           yFract="0.27948068"
                           z3="1.31212"
                           zFract="0.23786013"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16906"
                           xFract="0.53778306"
                           y3="5.74998"
                           yFract="0.97575995"
                           z3="2.67422"
                           zFract="0.4847806"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.19991"
                           xFract="0.71271621"
                           y3="1.64098"
                           yFract="0.27847098"
                           z3="4.19284"
                           zFract="0.7600749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.73793"
                           xFract="0.46462117"
                           y3="3.0616"
                           yFract="0.51954731"
                           z3="0.12307"
                           zFract="0.02231004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.6578"
                           xFract="0.79041921"
                           y3="4.2855"
                           yFract="0.72724066"
                           z3="1.31982"
                           zFract="0.23925598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79918"
                           xFract="0.47501517"
                           y3="3.08263"
                           yFract="0.52311606"
                           z3="2.63711"
                           zFract="0.47805333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37976"
                           xFract="0.74323639"
                           y3="4.23464"
                           yFract="0.71860982"
                           z3="4.19875"
                           zFract="0.76114626"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a9" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s1s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               <molecule id="calculation.position.157">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="5.74074"
                           yFract="0.97419194"
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                           yFract="0.27914807"
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                           y3="3.08875"
                           yFract="0.52415461"
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                           y3="4.23663"
                           yFract="0.71894752"
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                           zFract="0.76019635"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;;s2s4s5s6;s5s6s7;s6;s3;s6s8s9;s1s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.76205"
                           xFract="0.9778082"
                           y3="0.0963"
                           yFract="0.01634191"
                           z3="5.38543"
                           zFract="0.97626672"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50068"
                           xFract="0.25466235"
                           y3="1.30485"
                           yFract="0.2214304"
                           z3="1.44485"
                           zFract="0.26192133"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73264"
                           xFract="0.97281738"
                           y3="0.18246"
                           yFract="0.03096309"
                           z3="2.89667"
                           zFract="0.52510617"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66405"
                           xFract="0.28238591"
                           y3="1.30457"
                           yFract="0.22138288"
                           z3="4.10262"
                           zFract="0.74371988"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21962"
                           xFract="0.03726907"
                           y3="2.78703"
                           yFract="0.47295334"
                           z3="5.38525"
                           zFract="0.97623409"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2559"
                           xFract="0.21312368"
                           y3="4.62264"
                           yFract="0.78445263"
                           z3="1.41754"
                           zFract="0.25697059"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08646"
                           xFract="0.01467209"
                           y3="2.79422"
                           yFract="0.47417347"
                           z3="2.86192"
                           zFract="0.51880671"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4503"
                           xFract="0.24611297"
                           y3="4.59082"
                           yFract="0.77905284"
                           z3="4.10149"
                           zFract="0.74351504"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05864"
                           xFract="0.51904501"
                           y3="5.75135"
                           yFract="0.97599243"
                           z3="0.08727"
                           zFract="0.01582024"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44504"
                           xFract="0.75431427"
                           y3="1.6329"
                           yFract="0.27709982"
                           z3="1.31032"
                           zFract="0.23753383"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18178"
                           xFract="0.53994161"
                           y3="5.73172"
                           yFract="0.97266126"
                           z3="2.69188"
                           zFract="0.48798199"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.19871"
                           xFract="0.71251257"
                           y3="1.64897"
                           yFract="0.27982687"
                           z3="4.18408"
                           zFract="0.75848689"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.75522"
                           xFract="0.46755525"
                           y3="3.06588"
                           yFract="0.52027362"
                           z3="0.12116"
                           zFract="0.02196379"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.6566"
                           xFract="0.79021558"
                           y3="4.29547"
                           yFract="0.72893255"
                           z3="1.32283"
                           zFract="0.23980163"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79508"
                           xFract="0.47431941"
                           y3="3.09476"
                           yFract="0.5251745"
                           z3="2.6295"
                           zFract="0.47667379"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37982"
                           xFract="0.74324657"
                           y3="4.23864"
                           yFract="0.71928861"
                           z3="4.18799"
                           zFract="0.75919569"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;;s2s4s5s6;s5s7;s6;s3;s6s8s9;s1s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75954"
                           xFract="0.97738226"
                           y3="0.10929"
                           yFract="0.01854629"
                           z3="5.3901"
                           zFract="0.97711329"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49081"
                           xFract="0.25298743"
                           y3="1.30237"
                           yFract="0.22100955"
                           z3="1.44275"
                           zFract="0.26154064"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73321"
                           xFract="0.97291411"
                           y3="0.19006"
                           yFract="0.0322528"
                           z3="2.89797"
                           zFract="0.52534183"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65981"
                           xFract="0.28166639"
                           y3="1.30584"
                           yFract="0.2215984"
                           z3="4.10838"
                           zFract="0.74476405"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21941"
                           xFract="0.03723343"
                           y3="2.77351"
                           yFract="0.47065902"
                           z3="5.38593"
                           zFract="0.97635736"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25273"
                           xFract="0.21258574"
                           y3="4.62622"
                           yFract="0.78506015"
                           z3="1.41409"
                           zFract="0.25634518"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08699"
                           xFract="0.01476203"
                           y3="2.7897"
                           yFract="0.47340643"
                           z3="2.85774"
                           zFract="0.51804897"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45246"
                           xFract="0.24647952"
                           y3="4.58932"
                           yFract="0.7787983"
                           z3="4.10606"
                           zFract="0.74434348"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05941"
                           xFract="0.51917567"
                           y3="5.74542"
                           yFract="0.97498612"
                           z3="0.08501"
                           zFract="0.01541055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44855"
                           xFract="0.75490991"
                           y3="1.62548"
                           yFract="0.27584066"
                           z3="1.3097"
                           zFract="0.23742144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18792"
                           xFract="0.54098356"
                           y3="5.72303"
                           yFract="0.97118659"
                           z3="2.70076"
                           zFract="0.48959175"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.19789"
                           xFract="0.71237342"
                           y3="1.65297"
                           yFract="0.28050566"
                           z3="4.17945"
                           zFract="0.75764757"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76395"
                           xFract="0.46903671"
                           y3="3.06806"
                           yFract="0.52064356"
                           z3="0.11988"
                           zFract="0.02173176"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.6558"
                           xFract="0.79007982"
                           y3="4.3001"
                           yFract="0.72971825"
                           z3="1.32469"
                           zFract="0.24013881"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79322"
                           xFract="0.47400377"
                           y3="3.10061"
                           yFract="0.52616723"
                           z3="2.62606"
                           zFract="0.47605019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38088"
                           xFract="0.74342645"
                           y3="4.2406"
                           yFract="0.71962122"
                           z3="4.18225"
                           zFract="0.75815515"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;;s2s4s5s6;s5s7;s6;s3;s6s8s9;s1s3s4;s2s6s10;s9s10s11s13;s2s4s6s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75691"
                           xFract="0.97693595"
                           y3="0.12257"
                           yFract="0.02079988"
                           z3="5.39518"
                           zFract="0.97803419"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48113"
                           xFract="0.25134476"
                           y3="1.29983"
                           yFract="0.22057852"
                           z3="1.44036"
                           zFract="0.26110738"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73341"
                           xFract="0.97294805"
                           y3="0.19719"
                           yFract="0.03346274"
                           z3="2.89885"
                           zFract="0.52550136"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65607"
                           xFract="0.28103172"
                           y3="1.30719"
                           yFract="0.22182749"
                           z3="4.11418"
                           zFract="0.74581547"/>
                     <atom elementType="Cu"
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                           x3="0.21897"
                           xFract="0.03715876"
                           y3="2.76032"
                           yFract="0.46842071"
                           z3="5.38709"
                           zFract="0.97656764"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24954"
                           xFract="0.2120444"
                           y3="4.62958"
                           yFract="0.78563034"
                           z3="1.4106"
                           zFract="0.25571251"/>
                     <atom elementType="Cu"
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                           x3="0.08783"
                           xFract="0.01490457"
                           y3="2.78569"
                           yFract="0.47272594"
                           z3="2.85322"
                           zFract="0.51722959"/>
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                           x3="1.45443"
                           xFract="0.24681382"
                           y3="4.58747"
                           yFract="0.77848436"
                           z3="4.11067"
                           zFract="0.74517918"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06031"
                           xFract="0.5193284"
                           y3="5.7398"
                           yFract="0.97403242"
                           z3="0.08275"
                           zFract="0.01500086"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4515"
                           xFract="0.75541052"
                           y3="1.61783"
                           yFract="0.27454247"
                           z3="1.30931"
                           zFract="0.23735074"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.19376"
                           xFract="0.5419746"
                           y3="5.71478"
                           yFract="0.96978658"
                           z3="2.70961"
                           zFract="0.49119607"/>
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                           id="a12"
                           x3="4.19686"
                           xFract="0.71219863"
                           y3="1.65696"
                           yFract="0.28118275"
                           z3="4.17463"
                           zFract="0.7567738"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7727"
                           xFract="0.47052157"
                           y3="3.07023"
                           yFract="0.5210118"
                           z3="0.11842"
                           zFract="0.02146709"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65493"
                           xFract="0.78993218"
                           y3="4.30444"
                           yFract="0.73045474"
                           z3="1.32674"
                           zFract="0.24051043"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79146"
                           xFract="0.4737051"
                           y3="3.10623"
                           yFract="0.52712093"
                           z3="2.62284"
                           zFract="0.47546647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38278"
                           xFract="0.74374888"
                           y3="4.24248"
                           yFract="0.71994025"
                           z3="4.17635"
                           zFract="0.7570856"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a15" order="S"/>
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                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;;s2s4s5s6;s5s7;s6;s3;s6s8s9;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75414"
                           xFract="0.97646589"
                           y3="0.13603"
                           yFract="0.02308402"
                           z3="5.40059"
                           zFract="0.97901491"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47178"
                           xFract="0.24975808"
                           y3="1.29724"
                           yFract="0.220139"
                           z3="1.4377"
                           zFract="0.26062518"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73326"
                           xFract="0.9729226"
                           y3="0.20378"
                           yFract="0.03458105"
                           z3="2.89937"
                           zFract="0.52559562"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65295"
                           xFract="0.28050226"
                           y3="1.3086"
                           yFract="0.22206677"
                           z3="4.11999"
                           zFract="0.7468687"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21829"
                           xFract="0.03704337"
                           y3="2.74758"
                           yFract="0.46625875"
                           z3="5.38873"
                           zFract="0.97686494"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24634"
                           xFract="0.21150137"
                           y3="4.63268"
                           yFract="0.7861564"
                           z3="1.40706"
                           zFract="0.25507078"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08899"
                           xFract="0.01510142"
                           y3="2.78224"
                           yFract="0.47214049"
                           z3="2.84838"
                           zFract="0.51635219"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45609"
                           xFract="0.24709552"
                           y3="4.58527"
                           yFract="0.77811102"
                           z3="4.11535"
                           zFract="0.74602757"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06132"
                           xFract="0.5194998"
                           y3="5.73453"
                           yFract="0.97313811"
                           z3="0.08052"
                           zFract="0.01459661"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45376"
                           xFract="0.75579404"
                           y3="1.6100"
                           yFract="0.27321374"
                           z3="1.30919"
                           zFract="0.23732898"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.19921"
                           xFract="0.54289945"
                           y3="5.70706"
                           yFract="0.96847651"
                           z3="2.71835"
                           zFract="0.49278045"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.19555"
                           xFract="0.71197633"
                           y3="1.66095"
                           yFract="0.28185985"
                           z3="4.16963"
                           zFract="0.7558674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78142"
                           xFract="0.47200133"
                           y3="3.07236"
                           yFract="0.52137326"
                           z3="0.11681"
                           zFract="0.02117523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65405"
                           xFract="0.78978285"
                           y3="4.30845"
                           yFract="0.73113523"
                           z3="1.32898"
                           zFract="0.2409165"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78977"
                           xFract="0.47341831"
                           y3="3.11157"
                           yFract="0.52802712"
                           z3="2.61983"
                           zFract="0.47492082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38564"
                           xFract="0.74423421"
                           y3="4.24423"
                           yFract="0.72023722"
                           z3="4.17033"
                           zFract="0.7559943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;;s2s4s5s6;s5s7;s6;s3;s6s8s9;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75124"
                           xFract="0.97597377"
                           y3="0.14955"
                           yFract="0.02537833"
                           z3="5.40624"
                           zFract="0.98003914"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46291"
                           xFract="0.24825286"
                           y3="1.29461"
                           yFract="0.21969269"
                           z3="1.4348"
                           zFract="0.26009947"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73279"
                           xFract="0.97284284"
                           y3="0.20976"
                           yFract="0.03559585"
                           z3="2.89958"
                           zFract="0.52563369"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65055"
                           xFract="0.28009499"
                           y3="1.31003"
                           yFract="0.22230943"
                           z3="4.12575"
                           zFract="0.74791287"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21731"
                           xFract="0.03687707"
                           y3="2.73542"
                           yFract="0.46419523"
                           z3="5.39087"
                           zFract="0.97725288"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24313"
                           xFract="0.21095664"
                           y3="4.63551"
                           yFract="0.78663665"
                           z3="1.40347"
                           zFract="0.25441999"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09048"
                           xFract="0.01535427"
                           y3="2.77943"
                           yFract="0.47166363"
                           z3="2.84322"
                           zFract="0.51541679"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45737"
                           xFract="0.24731273"
                           y3="4.58271"
                           yFract="0.77767659"
                           z3="4.12009"
                           zFract="0.74688683"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06247"
                           xFract="0.51969495"
                           y3="5.72966"
                           yFract="0.97231168"
                           z3="0.07832"
                           zFract="0.01419779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45522"
                           xFract="0.7560418"
                           y3="1.60204"
                           yFract="0.27186294"
                           z3="1.3094"
                           zFract="0.23736705"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.20415"
                           xFract="0.54373776"
                           y3="5.69999"
                           yFract="0.96727674"
                           z3="2.72694"
                           zFract="0.49433764"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.19393"
                           xFract="0.71170142"
                           y3="1.66493"
                           yFract="0.28253524"
                           z3="4.16441"
                           zFract="0.75492113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7901"
                           xFract="0.47347431"
                           y3="3.07445"
                           yFract="0.52172793"
                           z3="0.11507"
                           zFract="0.0208598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65321"
                           xFract="0.7896403"
                           y3="4.31211"
                           yFract="0.73175632"
                           z3="1.33137"
                           zFract="0.24134976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78814"
                           xFract="0.4731417"
                           y3="3.11657"
                           yFract="0.52887561"
                           z3="2.61702"
                           zFract="0.47441143"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38959"
                           xFract="0.74490452"
                           y3="4.24581"
                           yFract="0.72050535"
                           z3="4.16426"
                           zFract="0.75489393"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s7;s6;s3;s6s8s9;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74819"
                           xFract="0.97545619"
                           y3="0.16302"
                           yFract="0.02766416"
                           z3="5.41204"
                           zFract="0.98109056"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45466"
                           xFract="0.24685285"
                           y3="1.29192"
                           yFract="0.2192362"
                           z3="1.43168"
                           zFract="0.25953388"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7320"
                           xFract="0.97270878"
                           y3="0.21504"
                           yFract="0.03649185"
                           z3="2.89951"
                           zFract="0.525621"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64895"
                           xFract="0.27982347"
                           y3="1.31147"
                           yFract="0.2225538"
                           z3="4.13142"
                           zFract="0.74894072"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2160"
                           xFract="0.03665476"
                           y3="2.72397"
                           yFract="0.46225219"
                           z3="5.3935"
                           zFract="0.97772964"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23991"
                           xFract="0.21041021"
                           y3="4.63805"
                           yFract="0.78706768"
                           z3="1.39983"
                           zFract="0.25376013"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09231"
                           xFract="0.01566482"
                           y3="2.77731"
                           yFract="0.47130387"
                           z3="2.83775"
                           zFract="0.51442519"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45817"
                           xFract="0.24744849"
                           y3="4.57979"
                           yFract="0.77718108"
                           z3="4.12492"
                           zFract="0.74776241"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06375"
                           xFract="0.51991216"
                           y3="5.72522"
                           yFract="0.97155822"
                           z3="0.07617"
                           zFract="0.01380804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45576"
                           xFract="0.75613344"
                           y3="1.59401"
                           yFract="0.27050026"
                           z3="1.3100"
                           zFract="0.23747582"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.20849"
                           xFract="0.54447425"
                           y3="5.69366"
                           yFract="0.96620256"
                           z3="2.73533"
                           zFract="0.49585857"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.19196"
                           xFract="0.71136711"
                           y3="1.66891"
                           yFract="0.28321064"
                           z3="4.15897"
                           zFract="0.75393497"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7987"
                           xFract="0.47493371"
                           y3="3.07647"
                           yFract="0.52207072"
                           z3="0.11322"
                           zFract="0.02052444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65244"
                           xFract="0.78950963"
                           y3="4.31539"
                           yFract="0.73231293"
                           z3="1.3339"
                           zFract="0.24180839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78654"
                           xFract="0.47287019"
                           y3="3.12119"
                           yFract="0.52965961"
                           z3="2.61438"
                           zFract="0.47393285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39475"
                           xFract="0.74578016"
                           y3="4.24716"
                           yFract="0.72073444"
                           z3="4.1582"
                           zFract="0.75379538"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s7;s6;s3;s6s8s9;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74499"
                           xFract="0.97491315"
                           y3="0.1763"
                           yFract="0.02991775"
                           z3="5.41791"
                           zFract="0.98215467"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44716"
                           xFract="0.24558012"
                           y3="1.2892"
                           yFract="0.21877463"
                           z3="1.42835"
                           zFract="0.25893022"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73093"
                           xFract="0.9725272"
                           y3="0.21957"
                           yFract="0.03726058"
                           z3="2.89923"
                           zFract="0.52557024"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64824"
                           xFract="0.27970299"
                           y3="1.31289"
                           yFract="0.22279477"
                           z3="4.13695"
                           zFract="0.7499432"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21431"
                           xFract="0.03636797"
                           y3="2.71336"
                           yFract="0.46045169"
                           z3="5.39661"
                           zFract="0.97829342"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23669"
                           xFract="0.20986379"
                           y3="4.64028"
                           yFract="0.78744611"
                           z3="1.39613"
                           zFract="0.2530894"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09452"
                           xFract="0.01603985"
                           y3="2.77592"
                           yFract="0.47106799"
                           z3="2.83198"
                           zFract="0.51337921"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4584"
                           xFract="0.24748752"
                           y3="4.57652"
                           yFract="0.77662616"
                           z3="4.12985"
                           zFract="0.74865612"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06518"
                           xFract="0.52015483"
                           y3="5.72125"
                           yFract="0.97088452"
                           z3="0.07406"
                           zFract="0.01342554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45525"
                           xFract="0.75604689"
                           y3="1.58597"
                           yFract="0.26913589"
                           z3="1.31103"
                           zFract="0.23766254"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21211"
                           xFract="0.54508855"
                           y3="5.68815"
                           yFract="0.96526752"
                           z3="2.74347"
                           zFract="0.49733419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.18961"
                           xFract="0.71096832"
                           y3="1.67289"
                           yFract="0.28388604"
                           z3="4.15329"
                           zFract="0.7529053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80721"
                           xFract="0.47637784"
                           y3="3.07841"
                           yFract="0.52239993"
                           z3="0.1113"
                           zFract="0.02017638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.6518"
                           xFract="0.78940103"
                           y3="4.31826"
                           yFract="0.73279996"
                           z3="1.33655"
                           zFract="0.24228878"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78494"
                           xFract="0.47259867"
                           y3="3.1254"
                           yFract="0.53037404"
                           z3="2.6119"
                           zFract="0.47348328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40124"
                           xFract="0.7468815"
                           y3="4.24824"
                           yFract="0.72091771"
                           z3="4.1522"
                           zFract="0.75270771"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s7;s6;s3;s6s8s9;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74162"
                           xFract="0.97434127"
                           y3="0.18926"
                           yFract="0.03211704"
                           z3="5.42375"
                           zFract="0.98321334"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44056"
                           xFract="0.24446011"
                           y3="1.28643"
                           yFract="0.21830456"
                           z3="1.42487"
                           zFract="0.25829937"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72962"
                           xFract="0.97230489"
                           y3="0.22328"
                           yFract="0.03789016"
                           z3="2.8988"
                           zFract="0.52549229"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64848"
                           xFract="0.27974371"
                           y3="1.31425"
                           yFract="0.22302556"
                           z3="4.14229"
                           zFract="0.75091123"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2122"
                           xFract="0.03600991"
                           y3="2.70372"
                           yFract="0.4588158"
                           z3="5.40021"
                           zFract="0.97894602"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23347"
                           xFract="0.20931736"
                           y3="4.64218"
                           yFract="0.78776853"
                           z3="1.39234"
                           zFract="0.25240235"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09711"
                           xFract="0.01647937"
                           y3="2.7753"
                           yFract="0.47096278"
                           z3="2.82591"
                           zFract="0.51227885"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45797"
                           xFract="0.24741455"
                           y3="4.57288"
                           yFract="0.77600846"
                           z3="4.13489"
                           zFract="0.74956976"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06676"
                           xFract="0.52042295"
                           y3="5.71777"
                           yFract="0.97029397"
                           z3="0.0720"
                           zFract="0.01305211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45354"
                           xFract="0.75575671"
                           y3="1.57796"
                           yFract="0.26777661"
                           z3="1.31257"
                           zFract="0.23794171"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21491"
                           xFract="0.54556371"
                           y3="5.68354"
                           yFract="0.96448521"
                           z3="2.75134"
                           zFract="0.49876085"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.18686"
                           xFract="0.71050165"
                           y3="1.67688"
                           yFract="0.28456314"
                           z3="4.14734"
                           zFract="0.75182669"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.81563"
                           xFract="0.4778067"
                           y3="3.08026"
                           yFract="0.52271388"
                           z3="0.10931"
                           zFract="0.01981563"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65131"
                           xFract="0.78931787"
                           y3="4.32072"
                           yFract="0.73321742"
                           z3="1.33932"
                           zFract="0.24279093"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78333"
                           xFract="0.47232546"
                           y3="3.12915"
                           yFract="0.53101041"
                           z3="2.60956"
                           zFract="0.47305908"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40921"
                           xFract="0.748234"
                           y3="4.24899"
                           yFract="0.72104499"
                           z3="4.14632"
                           zFract="0.75164178"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s7;s6;s3;s6s8s9;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73809"
                           xFract="0.97374224"
                           y3="0.2018"
                           yFract="0.03424505"
                           z3="5.42945"
                           zFract="0.98424663"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43501"
                           xFract="0.24351829"
                           y3="1.28361"
                           yFract="0.21782601"
                           z3="1.42124"
                           zFract="0.25764132"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72808"
                           xFract="0.97204356"
                           y3="0.22611"
                           yFract="0.03837041"
                           z3="2.89825"
                           zFract="0.52539259"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64974"
                           xFract="0.27995753"
                           y3="1.31555"
                           yFract="0.22324617"
                           z3="4.14742"
                           zFract="0.75184119"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20961"
                           xFract="0.03557039"
                           y3="2.69518"
                           yFract="0.45736658"
                           z3="5.40429"
                           zFract="0.97968564"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23027"
                           xFract="0.20877432"
                           y3="4.64374"
                           yFract="0.78803326"
                           z3="1.38847"
                           zFract="0.2517008"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10011"
                           xFract="0.01698846"
                           y3="2.7755"
                           yFract="0.47099672"
                           z3="2.81954"
                           zFract="0.5111241"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45679"
                           xFract="0.24721431"
                           y3="4.56889"
                           yFract="0.77533137"
                           z3="4.14007"
                           zFract="0.75050879"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06852"
                           xFract="0.52072162"
                           y3="5.7148"
                           yFract="0.96978997"
                           z3="0.06999"
                           zFract="0.01268773"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4505"
                           xFract="0.75524082"
                           y3="1.57004"
                           yFract="0.2664326"
                           z3="1.3147"
                           zFract="0.23832783"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21679"
                           xFract="0.54588274"
                           y3="5.67991"
                           yFract="0.96386921"
                           z3="2.75892"
                           zFract="0.50013495"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.18369"
                           xFract="0.70996371"
                           y3="1.68088"
                           yFract="0.28524193"
                           z3="4.14108"
                           zFract="0.75069188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82393"
                           xFract="0.47921519"
                           y3="3.08202"
                           yFract="0.52301254"
                           z3="0.10726"
                           zFract="0.01944401"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.6510"
                           xFract="0.78926527"
                           y3="4.32274"
                           yFract="0.73356021"
                           z3="1.34219"
                           zFract="0.2433112"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78167"
                           xFract="0.47204376"
                           y3="3.13243"
                           yFract="0.53156702"
                           z3="2.60735"
                           zFract="0.47265846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41878"
                           xFract="0.74985801"
                           y3="4.24938"
                           yFract="0.72111117"
                           z3="4.14059"
                           zFract="0.75060305"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s7;s6;s3;s6s8;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73437"
                           xFract="0.97311096"
                           y3="0.21377"
                           yFract="0.03627634"
                           z3="5.43492"
                           zFract="0.98523823"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43064"
                           xFract="0.24277671"
                           y3="1.28074"
                           yFract="0.21733898"
                           z3="1.41751"
                           zFract="0.25696515"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72636"
                           xFract="0.97175168"
                           y3="0.22802"
                           yFract="0.03869453"
                           z3="2.89766"
                           zFract="0.52528563"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65205"
                           xFract="0.28034953"
                           y3="1.31677"
                           yFract="0.2234532"
                           z3="4.15229"
                           zFract="0.75272402"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20648"
                           xFract="0.03503924"
                           y3="2.68788"
                           yFract="0.45612779"
                           z3="5.40886"
                           zFract="0.98051409"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2271"
                           xFract="0.20823638"
                           y3="4.64494"
                           yFract="0.7882369"
                           z3="1.38447"
                           zFract="0.25097568"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10357"
                           xFract="0.01757562"
                           y3="2.77652"
                           yFract="0.47116981"
                           z3="2.81287"
                           zFract="0.50991497"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45477"
                           xFract="0.24687152"
                           y3="4.56452"
                           yFract="0.77458979"
                           z3="4.1454"
                           zFract="0.75147501"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07048"
                           xFract="0.52105423"
                           y3="5.71234"
                           yFract="0.96937251"
                           z3="0.0680"
                           zFract="0.01232699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44598"
                           xFract="0.75447379"
                           y3="1.56228"
                           yFract="0.26511575"
                           z3="1.3175"
                           zFract="0.23883541"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21764"
                           xFract="0.54602698"
                           y3="5.67732"
                           yFract="0.96342969"
                           z3="2.76619"
                           zFract="0.50145285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.18011"
                           xFract="0.70935619"
                           y3="1.68491"
                           yFract="0.28592581"
                           z3="4.13448"
                           zFract="0.74949544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83213"
                           xFract="0.48060672"
                           y3="3.0837"
                           yFract="0.52329764"
                           z3="0.10517"
                           zFract="0.01906514"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65089"
                           xFract="0.7892466"
                           y3="4.32431"
                           yFract="0.73382664"
                           z3="1.34516"
                           zFract="0.2438496"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77995"
                           xFract="0.47175188"
                           y3="3.13522"
                           yFract="0.53204048"
                           z3="2.60527"
                           zFract="0.47228139"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.43008"
                           xFract="0.75177559"
                           y3="4.24936"
                           yFract="0.72110777"
                           z3="4.13507"
                           zFract="0.74960239"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s7;s6;s3;s6s8;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73045"
                           xFract="0.97244574"
                           y3="0.22504"
                           yFract="0.03818883"
                           z3="5.44004"
                           zFract="0.98616638"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42761"
                           xFract="0.24226252"
                           y3="1.27781"
                           yFract="0.21684177"
                           z3="1.41371"
                           zFract="0.25627629"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72449"
                           xFract="0.97143434"
                           y3="0.22897"
                           yFract="0.03885574"
                           z3="2.89706"
                           zFract="0.52517687"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65546"
                           xFract="0.2809282"
                           y3="1.31788"
                           yFract="0.22364156"
                           z3="4.15687"
                           zFract="0.75355428"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20278"
                           xFract="0.03441135"
                           y3="2.68191"
                           yFract="0.45511469"
                           z3="5.41392"
                           zFract="0.98143136"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22396"
                           xFract="0.20770353"
                           y3="4.64576"
                           yFract="0.78837605"
                           z3="1.38033"
                           zFract="0.25022519"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10751"
                           xFract="0.01824423"
                           y3="2.77839"
                           yFract="0.47148715"
                           z3="2.80588"
                           zFract="0.50864783"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45184"
                           xFract="0.2463743"
                           y3="4.55978"
                           yFract="0.77378542"
                           z3="4.15092"
                           zFract="0.75247567"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07264"
                           xFract="0.52142078"
                           y3="5.71039"
                           yFract="0.9690416"
                           z3="0.06603"
                           zFract="0.01196987"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43981"
                           xFract="0.75342675"
                           y3="1.55473"
                           yFract="0.26383453"
                           z3="1.32106"
                           zFract="0.23948077"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21734"
                           xFract="0.54597607"
                           y3="5.67581"
                           yFract="0.96317345"
                           z3="2.77314"
                           zFract="0.50271274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.1761"
                           xFract="0.7086757"
                           y3="1.68897"
                           yFract="0.28661478"
                           z3="4.12749"
                           zFract="0.7482283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84022"
                           xFract="0.48197957"
                           y3="3.08529"
                           yFract="0.52356746"
                           z3="0.10304"
                           zFract="0.01867901"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65099"
                           xFract="0.78926357"
                           y3="4.32543"
                           yFract="0.7340167"
                           z3="1.34822"
                           zFract="0.24440431"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77813"
                           xFract="0.47144303"
                           y3="3.1375"
                           yFract="0.53242739"
                           z3="2.6033"
                           zFract="0.47192427"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.44325"
                           xFract="0.75401051"
                           y3="4.24892"
                           yFract="0.72103311"
                           z3="4.12979"
                           zFract="0.74864524"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s7;s6;s3;s6s8;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7263"
                           xFract="0.9717415"
                           y3="0.23551"
                           yFract="0.03996557"
                           z3="5.44471"
                           zFract="0.98701295"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42607"
                           xFract="0.24200119"
                           y3="1.27482"
                           yFract="0.21633437"
                           z3="1.40988"
                           zFract="0.25558199"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72253"
                           xFract="0.97110174"
                           y3="0.22891"
                           yFract="0.03884556"
                           z3="2.8965"
                           zFract="0.52507535"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65999"
                           xFract="0.28169694"
                           y3="1.31891"
                           yFract="0.22381635"
                           z3="4.16114"
                           zFract="0.75432834"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19843"
                           xFract="0.03367317"
                           y3="2.67741"
                           yFract="0.45435105"
                           z3="5.41949"
                           zFract="0.98244109"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2209"
                           xFract="0.20718425"
                           y3="4.64619"
                           yFract="0.78844902"
                           z3="1.37601"
                           zFract="0.24944206"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11197"
                           xFract="0.01900108"
                           y3="2.7811"
                           yFract="0.47194703"
                           z3="2.79857"
                           zFract="0.50732267"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4479"
                           xFract="0.24570569"
                           y3="4.55466"
                           yFract="0.77291657"
                           z3="4.15664"
                           zFract="0.75351259"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07505"
                           xFract="0.52182975"
                           y3="5.70894"
                           yFract="0.96879554"
                           z3="0.06404"
                           zFract="0.01160912"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43184"
                           xFract="0.75207426"
                           y3="1.54744"
                           yFract="0.26259743"
                           z3="1.32549"
                           zFract="0.24028383"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21582"
                           xFract="0.54571813"
                           y3="5.67542"
                           yFract="0.96310726"
                           z3="2.77978"
                           zFract="0.50391644"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.17168"
                           xFract="0.70792564"
                           y3="1.69307"
                           yFract="0.28731055"
                           z3="4.12005"
                           zFract="0.74687958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8482"
                           xFract="0.48333376"
                           y3="3.08682"
                           yFract="0.52382709"
                           z3="0.10088"
                           zFract="0.01828745"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.6513"
                           xFract="0.78931618"
                           y3="4.32608"
                           yFract="0.734127"
                           z3="1.35138"
                           zFract="0.24497715"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77619"
                           xFract="0.47111381"
                           y3="3.13927"
                           yFract="0.53272775"
                           z3="2.60146"
                           zFract="0.47159072"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4584"
                           xFract="0.75658144"
                           y3="4.24802"
                           yFract="0.72088038"
                           z3="4.12479"
                           zFract="0.74773884"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s7;s6;s3;s6s8;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72191"
                           xFract="0.97099652"
                           y3="0.24503"
                           yFract="0.04158109"
                           z3="5.44883"
                           zFract="0.98775982"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42618"
                           xFract="0.24201985"
                           y3="1.27176"
                           yFract="0.21581509"
                           z3="1.40605"
                           zFract="0.25488769"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72051"
                           xFract="0.97075895"
                           y3="0.22782"
                           yFract="0.03866059"
                           z3="2.89602"
                           zFract="0.52498834"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66563"
                           xFract="0.28265403"
                           y3="1.31984"
                           yFract="0.22397417"
                           z3="4.16506"
                           zFract="0.75503896"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19339"
                           xFract="0.03281789"
                           y3="2.67448"
                           yFract="0.45385383"
                           z3="5.42558"
                           zFract="0.98354508"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21792"
                           xFract="0.20667855"
                           y3="4.64622"
                           yFract="0.78845411"
                           z3="1.37149"
                           zFract="0.24862268"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1170"
                           xFract="0.01985466"
                           y3="2.78465"
                           yFract="0.47254946"
                           z3="2.79093"
                           zFract="0.5059377"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44288"
                           xFract="0.24485381"
                           y3="4.54914"
                           yFract="0.77197983"
                           z3="4.16261"
                           zFract="0.75459482"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07771"
                           xFract="0.52228115"
                           y3="5.70799"
                           yFract="0.96863433"
                           z3="0.06201"
                           zFract="0.01124113"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42192"
                           xFract="0.75039086"
                           y3="1.5405"
                           yFract="0.26141973"
                           z3="1.33087"
                           zFract="0.24125912"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.21295"
                           xFract="0.5452311"
                           y3="5.67616"
                           yFract="0.96323284"
                           z3="2.78609"
                           zFract="0.50506031"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.16689"
                           xFract="0.70711278"
                           y3="1.69723"
                           yFract="0.28801649"
                           z3="4.11214"
                           zFract="0.74544566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85608"
                           xFract="0.48467098"
                           y3="3.08829"
                           yFract="0.52407655"
                           z3="0.09867"
                           zFract="0.01788682"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65183"
                           xFract="0.78940612"
                           y3="4.32627"
                           yFract="0.73415925"
                           z3="1.35464"
                           zFract="0.24556812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77412"
                           xFract="0.47076254"
                           y3="3.14052"
                           yFract="0.53293988"
                           z3="2.59974"
                           zFract="0.47127892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47564"
                           xFract="0.75950703"
                           y3="4.24666"
                           yFract="0.72064959"
                           z3="4.12007"
                           zFract="0.7468832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s7;s6;s3;s6s8;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71727"
                           xFract="0.97020912"
                           y3="0.2535"
                           yFract="0.04301844"
                           z3="5.45228"
                           zFract="0.98838524"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4281"
                           xFract="0.24234567"
                           y3="1.26864"
                           yFract="0.21528564"
                           z3="1.40227"
                           zFract="0.25420246"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71851"
                           xFract="0.97041955"
                           y3="0.22567"
                           yFract="0.03829574"
                           z3="2.89565"
                           zFract="0.52492126"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67237"
                           xFract="0.2837978"
                           y3="1.32069"
                           yFract="0.22411841"
                           z3="4.16862"
                           zFract="0.75568431"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1876"
                           xFract="0.03183534"
                           y3="2.67323"
                           yFract="0.45364171"
                           z3="5.43219"
                           zFract="0.98474334"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21508"
                           xFract="0.20619661"
                           y3="4.64582"
                           yFract="0.78838623"
                           z3="1.36673"
                           zFract="0.24775979"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12264"
                           xFract="0.02081176"
                           y3="2.7890"
                           yFract="0.47328764"
                           z3="2.78296"
                           zFract="0.5044929"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43669"
                           xFract="0.24380338"
                           y3="4.54324"
                           yFract="0.77097861"
                           z3="4.16882"
                           zFract="0.75572057"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08066"
                           xFract="0.52278175"
                           y3="5.70752"
                           yFract="0.96855457"
                           z3="0.05992"
                           zFract="0.01086225"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4099"
                           xFract="0.74835109"
                           y3="1.53396"
                           yFract="0.2603099"
                           z3="1.33732"
                           zFract="0.24242837"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.20867"
                           xFract="0.54450479"
                           y3="5.67803"
                           yFract="0.96355018"
                           z3="2.79211"
                           zFract="0.50615161"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.16177"
                           xFract="0.70624393"
                           y3="1.70145"
                           yFract="0.28873261"
                           z3="4.1037"
                           zFract="0.74391566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.86385"
                           xFract="0.48598954"
                           y3="3.08974"
                           yFract="0.52432261"
                           z3="0.09643"
                           zFract="0.01748076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65256"
                           xFract="0.78953"
                           y3="4.32599"
                           yFract="0.73411173"
                           z3="1.35801"
                           zFract="0.24617904"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7719"
                           xFract="0.47038581"
                           y3="3.14127"
                           yFract="0.53306715"
                           z3="2.59815"
                           zFract="0.47099069"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49503"
                           xFract="0.76279748"
                           y3="4.24485"
                           yFract="0.72034244"
                           z3="4.11566"
                           zFract="0.74608376"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s7;s6;s3;s6s8;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71234"
                           xFract="0.96937251"
                           y3="0.26079"
                           yFract="0.04425553"
                           z3="5.45498"
                           zFract="0.98887469"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43196"
                           xFract="0.24300071"
                           y3="1.26545"
                           yFract="0.2147443"
                           z3="1.39856"
                           zFract="0.25352991"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71657"
                           xFract="0.97009034"
                           y3="0.22247"
                           yFract="0.03775271"
                           z3="2.89542"
                           zFract="0.52487957"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68015"
                           xFract="0.28511805"
                           y3="1.32148"
                           yFract="0.22425248"
                           z3="4.1718"
                           zFract="0.75626078"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18103"
                           xFract="0.03072042"
                           y3="2.67371"
                           yFract="0.45372316"
                           z3="5.43935"
                           zFract="0.98604129"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21241"
                           xFract="0.20574352"
                           y3="4.64499"
                           yFract="0.78824538"
                           z3="1.3617"
                           zFract="0.24684796"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12892"
                           xFract="0.02187746"
                           y3="2.79411"
                           yFract="0.4741548"
                           z3="2.77463"
                           zFract="0.50298285"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42927"
                           xFract="0.24254422"
                           y3="4.53694"
                           yFract="0.76990952"
                           z3="4.17529"
                           zFract="0.75689344"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08393"
                           xFract="0.52333667"
                           y3="5.70747"
                           yFract="0.96854608"
                           z3="0.05772"
                           zFract="0.01046344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39568"
                           xFract="0.74593798"
                           y3="1.5279"
                           yFract="0.25928153"
                           z3="1.34489"
                           zFract="0.24380065"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.20288"
                           xFract="0.54352224"
                           y3="5.68098"
                           yFract="0.96405079"
                           z3="2.79783"
                           zFract="0.50718853"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.15639"
                           xFract="0.70533095"
                           y3="1.70571"
                           yFract="0.28945553"
                           z3="4.09472"
                           zFract="0.74228778"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8715"
                           xFract="0.48728773"
                           y3="3.09118"
                           yFract="0.52456698"
                           z3="0.09414"
                           zFract="0.01706563"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65345"
                           xFract="0.78968103"
                           y3="4.32524"
                           yFract="0.73398446"
                           z3="1.36148"
                           zFract="0.24680807"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76949"
                           xFract="0.46997684"
                           y3="3.14154"
                           yFract="0.53311297"
                           z3="2.59672"
                           zFract="0.47073146"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51662"
                           xFract="0.76646125"
                           y3="4.24261"
                           yFract="0.71996231"
                           z3="4.11158"
                           zFract="0.74534414"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s7;s6;s3;s6s8;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70713"
                           xFract="0.96848839"
                           y3="0.26682"
                           yFract="0.04527881"
                           z3="5.45684"
                           zFract="0.98921187"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43787"
                           xFract="0.24400362"
                           y3="1.26221"
                           yFract="0.21419448"
                           z3="1.39498"
                           zFract="0.25288093"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71477"
                           xFract="0.96978488"
                           y3="0.21824"
                           yFract="0.03703489"
                           z3="2.89532"
                           zFract="0.52486144"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68886"
                           xFract="0.28659612"
                           y3="1.32222"
                           yFract="0.22437805"
                           z3="4.17458"
                           zFract="0.75676474"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17366"
                           xFract="0.02946975"
                           y3="2.67598"
                           yFract="0.45410838"
                           z3="5.44703"
                           zFract="0.98743352"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.20998"
                           xFract="0.20533115"
                           y3="4.64373"
                           yFract="0.78803156"
                           z3="1.3564"
                           zFract="0.24588718"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13588"
                           xFract="0.02305856"
                           y3="2.79987"
                           yFract="0.47513226"
                           z3="2.76597"
                           zFract="0.50141297"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42059"
                           xFract="0.24107124"
                           y3="4.53029"
                           yFract="0.76878103"
                           z3="4.18203"
                           zFract="0.75811527"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08754"
                           xFract="0.52394928"
                           y3="5.70782"
                           yFract="0.96860548"
                           z3="0.05538"
                           zFract="0.01003924"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37921"
                           xFract="0.74314306"
                           y3="1.5224"
                           yFract="0.25834819"
                           z3="1.35365"
                           zFract="0.24538866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.19553"
                           xFract="0.54227496"
                           y3="5.68495"
                           yFract="0.96472449"
                           z3="2.80326"
                           zFract="0.50817287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.15085"
                           xFract="0.70439083"
                           y3="1.71001"
                           yFract="0.29018523"
                           z3="4.0852"
                           zFract="0.740562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87899"
                           xFract="0.48855876"
                           y3="3.09266"
                           yFract="0.52481813"
                           z3="0.0918"
                           zFract="0.01664144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65447"
                           xFract="0.78985412"
                           y3="4.32405"
                           yFract="0.73378252"
                           z3="1.36506"
                           zFract="0.24745705"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7669"
                           xFract="0.46953732"
                           y3="3.14135"
                           yFract="0.53308072"
                           z3="2.59547"
                           zFract="0.47050486"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.54035"
                           xFract="0.77048819"
                           y3="4.23998"
                           yFract="0.71951601"
                           z3="4.10785"
                           zFract="0.74466797"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s7;s6;s3;s6s8;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70163"
                           xFract="0.96755505"
                           y3="0.27152"
                           yFract="0.04607639"
                           z3="5.45781"
                           zFract="0.98938771"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44591"
                           xFract="0.24536799"
                           y3="1.25892"
                           yFract="0.21363617"
                           z3="1.39154"
                           zFract="0.25225733"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7132"
                           xFract="0.96951845"
                           y3="0.21303"
                           yFract="0.03615076"
                           z3="2.89536"
                           zFract="0.52486869"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69835"
                           xFract="0.28820655"
                           y3="1.32296"
                           yFract="0.22450363"
                           z3="4.17696"
                           zFract="0.75719618"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16552"
                           xFract="0.02808841"
                           y3="2.68002"
                           yFract="0.45479396"
                           z3="5.45525"
                           zFract="0.98892363"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.20784"
                           xFract="0.204968"
                           y3="4.64204"
                           yFract="0.78774477"
                           z3="1.35081"
                           zFract="0.24487383"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14352"
                           xFract="0.02435505"
                           y3="2.80617"
                           yFract="0.47620136"
                           z3="2.75699"
                           zFract="0.49978508"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41065"
                           xFract="0.23938444"
                           y3="4.52334"
                           yFract="0.76760163"
                           z3="4.18899"
                           zFract="0.75937697"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0915"
                           xFract="0.52462128"
                           y3="5.7085"
                           yFract="0.96872087"
                           z3="0.05287"
                           zFract="0.00958423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36051"
                           xFract="0.7399697"
                           y3="1.51753"
                           yFract="0.25752176"
                           z3="1.36359"
                           zFract="0.24719057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18663"
                           xFract="0.54076465"
                           y3="5.68979"
                           yFract="0.96554582"
                           z3="2.80843"
                           zFract="0.50911009"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.14529"
                           xFract="0.70344731"
                           y3="1.71433"
                           yFract="0.29091832"
                           z3="4.07514"
                           zFract="0.73873833"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88627"
                           xFract="0.48979417"
                           y3="3.09422"
                           yFract="0.52508286"
                           z3="0.0894"
                           zFract="0.01620637"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65556"
                           xFract="0.79003909"
                           y3="4.32244"
                           yFract="0.7335093"
                           z3="1.36873"
                           zFract="0.24812235"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76411"
                           xFract="0.46906386"
                           y3="3.14075"
                           yFract="0.53297891"
                           z3="2.59443"
                           zFract="0.47031633"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.56609"
                           xFract="0.77485621"
                           y3="4.23701"
                           yFract="0.719012"
                           z3="4.1045"
                           zFract="0.74406069"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s7;s6;s3;s6s8;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.69587"
                           xFract="0.96657759"
                           y3="0.27488"
                           yFract="0.04664658"
                           z3="5.45786"
                           zFract="0.98939677"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45607"
                           xFract="0.24709213"
                           y3="1.2556"
                           yFract="0.21307277"
                           z3="1.38828"
                           zFract="0.25166636"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71192"
                           xFract="0.96930124"
                           y3="0.20695"
                           yFract="0.035119"
                           z3="2.89551"
                           zFract="0.52489588"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70839"
                           xFract="0.28991032"
                           y3="1.32373"
                           yFract="0.2246343"
                           z3="4.17894"
                           zFract="0.75755511"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15664"
                           xFract="0.02658149"
                           y3="2.68574"
                           yFract="0.45576463"
                           z3="5.46396"
                           zFract="0.99050258"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.20608"
                           xFract="0.20466933"
                           y3="4.63997"
                           yFract="0.7873935"
                           z3="1.34494"
                           zFract="0.24380972"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15183"
                           xFract="0.02576524"
                           y3="2.81283"
                           yFract="0.47733155"
                           z3="2.74773"
                           zFract="0.49810644"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39954"
                           xFract="0.2374991"
                           y3="4.51615"
                           yFract="0.7663815"
                           z3="4.19615"
                           zFract="0.76067493"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09579"
                           xFract="0.52534929"
                           y3="5.70943"
                           yFract="0.96887869"
                           z3="0.05014"
                           zFract="0.00908934"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33973"
                           xFract="0.73644338"
                           y3="1.51336"
                           yFract="0.25681412"
                           z3="1.37468"
                           zFract="0.24920096"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17623"
                           xFract="0.53899979"
                           y3="5.69535"
                           yFract="0.96648935"
                           z3="2.81333"
                           zFract="0.50999836"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.13987"
                           xFract="0.70252754"
                           y3="1.71863"
                           yFract="0.29164803"
                           z3="4.06463"
                           zFract="0.73683308"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8933"
                           xFract="0.49098714"
                           y3="3.09588"
                           yFract="0.52536456"
                           z3="0.08696"
                           zFract="0.01576404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65665"
                           xFract="0.79022406"
                           y3="4.32046"
                           yFract="0.7331733"
                           z3="1.3725"
                           zFract="0.24880577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76112"
                           xFract="0.46855646"
                           y3="3.13983"
                           yFract="0.53282278"
                           z3="2.59364"
                           zFract="0.47017312"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.59355"
                           xFract="0.77951612"
                           y3="4.2338"
                           yFract="0.71846727"
                           z3="4.10155"
                           zFract="0.74352591"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s7;s6;s3;s6s8;s1s3s4;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.68987"
                           xFract="0.9655594"
                           y3="0.2769"
                           yFract="0.04698937"
                           z3="5.45702"
                           zFract="0.9892445"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46828"
                           xFract="0.24916414"
                           y3="1.25231"
                           yFract="0.21251447"
                           z3="1.38522"
                           zFract="0.25111164"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71103"
                           xFract="0.96915021"
                           y3="0.20013"
                           yFract="0.03396166"
                           z3="2.89573"
                           zFract="0.52493577"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7187"
                           xFract="0.2916599"
                           y3="1.32458"
                           yFract="0.22477854"
                           z3="4.18054"
                           zFract="0.75784516"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14714"
                           xFract="0.02496936"
                           y3="2.69298"
                           yFract="0.45699324"
                           z3="5.47311"
                           zFract="0.99216128"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.20476"
                           xFract="0.20444533"
                           y3="4.63754"
                           yFract="0.78698113"
                           z3="1.33884"
                           zFract="0.24270391"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16075"
                           xFract="0.02727895"
                           y3="2.81961"
                           yFract="0.4784821"
                           z3="2.73827"
                           zFract="0.49639154"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38737"
                           xFract="0.23543388"
                           y3="4.50884"
                           yFract="0.765141"
                           z3="4.20344"
                           zFract="0.76199646"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10041"
                           xFract="0.52613329"
                           y3="5.71051"
                           yFract="0.96906197"
                           z3="0.04717"
                           zFract="0.00855094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.31711"
                           xFract="0.73260481"
                           y3="1.50997"
                           yFract="0.25623885"
                           z3="1.38679"
                           zFract="0.25139625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16445"
                           xFract="0.53700075"
                           y3="5.70138"
                           yFract="0.96751262"
                           z3="2.81794"
                           zFract="0.51083405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.13479"
                           xFract="0.70166548"
                           y3="1.72287"
                           yFract="0.29236755"
                           z3="4.05377"
                           zFract="0.73486439"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89998"
                           xFract="0.49212073"
                           y3="3.0977"
                           yFract="0.52567341"
                           z3="0.08446"
                           zFract="0.01531085"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65766"
                           xFract="0.79039546"
                           y3="4.31816"
                           yFract="0.732783"
                           z3="1.37633"
                           zFract="0.24950007"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75795"
                           xFract="0.46801852"
                           y3="3.13867"
                           yFract="0.53262593"
                           z3="2.59315"
                           zFract="0.47008429"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.62231"
                           xFract="0.78439663"
                           y3="4.23043"
                           yFract="0.71789539"
                           z3="4.09903"
                           zFract="0.74306909"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s7;s6;s3;s6s8;s1s3s4s10;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.68372"
                           xFract="0.96451576"
                           y3="0.27767"
                           yFract="0.04712004"
                           z3="5.45535"
                           zFract="0.98894176"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48233"
                           xFract="0.25154839"
                           y3="1.24908"
                           yFract="0.21196634"
                           z3="1.38237"
                           zFract="0.250595"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71059"
                           xFract="0.96907554"
                           y3="0.19278"
                           yFract="0.03271438"
                           z3="2.89595"
                           zFract="0.52497565"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72894"
                           xFract="0.29339761"
                           y3="1.32555"
                           yFract="0.22494315"
                           z3="4.18177"
                           zFract="0.75806813"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13716"
                           xFract="0.02327577"
                           y3="2.70148"
                           yFract="0.45843568"
                           z3="5.48262"
                           zFract="0.99388525"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.20397"
                           xFract="0.20431127"
                           y3="4.63485"
                           yFract="0.78652465"
                           z3="1.33255"
                           zFract="0.24156367"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1702"
                           xFract="0.02888259"
                           y3="2.82626"
                           yFract="0.47961059"
                           z3="2.72869"
                           zFract="0.49465488"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37439"
                           xFract="0.2332312"
                           y3="4.50153"
                           yFract="0.76390051"
                           z3="4.21076"
                           zFract="0.76332342"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10531"
                           xFract="0.52696481"
                           y3="5.71165"
                           yFract="0.96925542"
                           z3="0.04394"
                           zFract="0.00796541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.29308"
                           xFract="0.72852697"
                           y3="1.5074"
                           yFract="0.25580272"
                           z3="1.39975"
                           zFract="0.25374563"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.15148"
                           xFract="0.53479977"
                           y3="5.70762"
                           yFract="0.96857154"
                           z3="2.82225"
                           zFract="0.51161537"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.13026"
                           xFract="0.70089675"
                           y3="1.72697"
                           yFract="0.29306331"
                           z3="4.04273"
                           zFract="0.73286307"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90623"
                           xFract="0.49318134"
                           y3="3.09969"
                           yFract="0.52601111"
                           z3="0.08192"
                           zFract="0.0148504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65849"
                           xFract="0.79053631"
                           y3="4.31565"
                           yFract="0.73235705"
                           z3="1.38019"
                           zFract="0.25019981"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75461"
                           xFract="0.46745173"
                           y3="3.13738"
                           yFract="0.53240702"
                           z3="2.59298"
                           zFract="0.47005347"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.65182"
                           xFract="0.78940442"
                           y3="4.22703"
                           yFract="0.71731842"
                           z3="4.09697"
                           zFract="0.74269565"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s7;s6;s3;s6s8;s1s3s4s10;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.6775"
                           xFract="0.96346024"
                           y3="0.27731"
                           yFract="0.04705894"
                           z3="5.45296"
                           zFract="0.98850851"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49793"
                           xFract="0.25419568"
                           y3="1.24597"
                           yFract="0.21143858"
                           z3="1.37974"
                           zFract="0.25011823"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71067"
                           xFract="0.96908912"
                           y3="0.18513"
                           yFract="0.03141619"
                           z3="2.8961"
                           zFract="0.52500284"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73875"
                           xFract="0.29506235"
                           y3="1.32668"
                           yFract="0.22513491"
                           z3="4.18268"
                           zFract="0.7582331"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12691"
                           xFract="0.02153637"
                           y3="2.71089"
                           yFract="0.46003254"
                           z3="5.49239"
                           zFract="0.99565635"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.20375"
                           xFract="0.20427393"
                           y3="4.63198"
                           yFract="0.78603761"
                           z3="1.32616"
                           zFract="0.24040529"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18004"
                           xFract="0.03055242"
                           y3="2.83249"
                           yFract="0.48066781"
                           z3="2.71914"
                           zFract="0.49292366"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36088"
                           xFract="0.23093858"
                           y3="4.49438"
                           yFract="0.76268717"
                           z3="4.2180"
                           zFract="0.76463588"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11042"
                           xFract="0.52783197"
                           y3="5.71272"
                           yFract="0.969437"
                           z3="0.04046"
                           zFract="0.00733456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.26813"
                           xFract="0.72429301"
                           y3="1.50567"
                           yFract="0.25550915"
                           z3="1.4133"
                           zFract="0.25620197"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13759"
                           xFract="0.53244266"
                           y3="5.71377"
                           yFract="0.96961518"
                           z3="2.82625"
                           zFract="0.51234048"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.1265"
                           xFract="0.70025868"
                           y3="1.73088"
                           yFract="0.29372683"
                           z3="4.03168"
                           zFract="0.73085993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91196"
                           xFract="0.49415371"
                           y3="3.10189"
                           yFract="0.52638444"
                           z3="0.07934"
                           zFract="0.0143827"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65904"
                           xFract="0.79062964"
                           y3="4.31301"
                           yFract="0.73190905"
                           z3="1.38405"
                           zFract="0.25089955"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75114"
                           xFract="0.46686288"
                           y3="3.13611"
                           yFract="0.53219151"
                           z3="2.59317"
                           zFract="0.47008792"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.68137"
                           xFract="0.794419"
                           y3="4.2237"
                           yFract="0.71675332"
                           z3="4.0954"
                           zFract="0.74241105"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s7;s6;s3;s6s8;s1s3s4s10;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.67131"
                           xFract="0.96240981"
                           y3="0.2760"
                           yFract="0.04683664"
                           z3="5.45001"
                           zFract="0.98797373"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51468"
                           xFract="0.25703812"
                           y3="1.24305"
                           yFract="0.21094306"
                           z3="1.37732"
                           zFract="0.24967954"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71129"
                           xFract="0.96919433"
                           y3="0.17745"
                           yFract="0.03011291"
                           z3="2.89609"
                           zFract="0.52500103"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74776"
                           xFract="0.29659133"
                           y3="1.32802"
                           yFract="0.2253623"
                           z3="4.18333"
                           zFract="0.75835093"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1166"
                           xFract="0.01978678"
                           y3="2.72079"
                           yFract="0.46171255"
                           z3="5.50231"
                           zFract="0.99745464"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.20416"
                           xFract="0.20434351"
                           y3="4.62904"
                           yFract="0.7855387"
                           z3="1.31975"
                           zFract="0.23924329"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19012"
                           xFract="0.03226298"
                           y3="2.83802"
                           yFract="0.48160624"
                           z3="2.70973"
                           zFract="0.49121783"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34719"
                           xFract="0.22861541"
                           y3="4.48755"
                           yFract="0.76152813"
                           z3="4.22503"
                           zFract="0.76591027"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11568"
                           xFract="0.52872458"
                           y3="5.71363"
                           yFract="0.96959142"
                           z3="0.03672"
                           zFract="0.00665657"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.24288"
                           xFract="0.72000813"
                           y3="1.50476"
                           yFract="0.25535472"
                           z3="1.42711"
                           zFract="0.25870543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12309"
                           xFract="0.52998204"
                           y3="5.7195"
                           yFract="0.97058755"
                           z3="2.8299"
                           zFract="0.51300215"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.12371"
                           xFract="0.69978522"
                           y3="1.73455"
                           yFract="0.29434962"
                           z3="4.02087"
                           zFract="0.7289003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91707"
                           xFract="0.49502086"
                           y3="3.10429"
                           yFract="0.52679172"
                           z3="0.07674"
                           zFract="0.01391137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65923"
                           xFract="0.79066188"
                           y3="4.31037"
                           yFract="0.73146105"
                           z3="1.38785"
                           zFract="0.25158841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74758"
                           xFract="0.46625875"
                           y3="3.13499"
                           yFract="0.53200145"
                           z3="2.59374"
                           zFract="0.47019124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.71022"
                           xFract="0.79931478"
                           y3="4.22057"
                           yFract="0.71622217"
                           z3="4.09429"
                           zFract="0.74220983"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s7;s6;s3;s6s8;s1s3s4s10;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.66527"
                           xFract="0.96138483"
                           y3="0.27395"
                           yFract="0.04648876"
                           z3="5.44666"
                           zFract="0.98736645"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53214"
                           xFract="0.26000105"
                           y3="1.24036"
                           yFract="0.21048658"
                           z3="1.37509"
                           zFract="0.24927529"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71247"
                           xFract="0.96939457"
                           y3="0.17002"
                           yFract="0.02885205"
                           z3="2.89584"
                           zFract="0.52495571"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75566"
                           xFract="0.29793194"
                           y3="1.32961"
                           yFract="0.22563212"
                           z3="4.18377"
                           zFract="0.75843069"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10647"
                           xFract="0.01806774"
                           y3="2.73073"
                           yFract="0.46339934"
                           z3="5.51227"
                           zFract="0.99926018"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2052"
                           xFract="0.20452"
                           y3="4.62616"
                           yFract="0.78504997"
                           z3="1.31342"
                           zFract="0.23809579"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20026"
                           xFract="0.03398372"
                           y3="2.8426"
                           yFract="0.48238346"
                           z3="2.70061"
                           zFract="0.48956456"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3337"
                           xFract="0.22632619"
                           y3="4.4812"
                           yFract="0.76045055"
                           z3="4.23176"
                           zFract="0.76713028"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12099"
                           xFract="0.52962567"
                           y3="5.71427"
                           yFract="0.96970003"
                           z3="0.03276"
                           zFract="0.00593871"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.21794"
                           xFract="0.71577586"
                           y3="1.50464"
                           yFract="0.25533436"
                           z3="1.44087"
                           zFract="0.26119983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10829"
                           xFract="0.52747051"
                           y3="5.72452"
                           yFract="0.97143944"
                           z3="2.83319"
                           zFract="0.51359856"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.12205"
                           xFract="0.69950353"
                           y3="1.73791"
                           yFract="0.2949198"
                           z3="4.01051"
                           zFract="0.72702225"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92152"
                           xFract="0.49577602"
                           y3="3.10688"
                           yFract="0.52723124"
                           z3="0.07412"
                           zFract="0.01343642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65898"
                           xFract="0.79061946"
                           y3="4.30782"
                           yFract="0.73102832"
                           z3="1.39158"
                           zFract="0.25226458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74398"
                           xFract="0.46564784"
                           y3="3.13417"
                           yFract="0.53186229"
                           z3="2.59471"
                           zFract="0.47036709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.73765"
                           xFract="0.8039696"
                           y3="4.21773"
                           yFract="0.71574023"
                           z3="4.09365"
                           zFract="0.74209381"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s7;s6;s3;s6s8;s1s3s4s10;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.65948"
                           xFract="0.96040228"
                           y3="0.27139"
                           yFract="0.04605433"
                           z3="5.4431"
                           zFract="0.98672109"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54987"
                           xFract="0.2630098"
                           y3="1.23795"
                           yFract="0.2100776"
                           z3="1.37301"
                           zFract="0.24889822"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7142"
                           xFract="0.96968815"
                           y3="0.16307"
                           yFract="0.02767265"
                           z3="2.89528"
                           zFract="0.52485419"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76219"
                           xFract="0.29904007"
                           y3="1.33146"
                           yFract="0.22594606"
                           z3="4.18408"
                           zFract="0.75848689"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09671"
                           xFract="0.01641149"
                           y3="2.74031"
                           yFract="0.46502505"
                           z3="0.00583"
                           zFract="0.00105686"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.20687"
                           xFract="0.20480339"
                           y3="4.62345"
                           yFract="0.78459009"
                           z3="1.30726"
                           zFract="0.23697911"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2103"
                           xFract="0.03568748"
                           y3="2.84604"
                           yFract="0.48296722"
                           z3="2.69188"
                           zFract="0.48798199"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3208"
                           xFract="0.22413708"
                           y3="4.47546"
                           yFract="0.75947649"
                           z3="4.23807"
                           zFract="0.76827416"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12629"
                           xFract="0.53052507"
                           y3="5.71457"
                           yFract="0.96975094"
                           z3="0.02859"
                           zFract="0.00518277"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.19387"
                           xFract="0.71169123"
                           y3="1.50523"
                           yFract="0.25543448"
                           z3="1.45425"
                           zFract="0.26362535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09353"
                           xFract="0.52496577"
                           y3="5.72859"
                           yFract="0.97213011"
                           z3="2.83613"
                           zFract="0.51413152"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.12164"
                           xFract="0.69943395"
                           y3="1.74094"
                           yFract="0.29543399"
                           z3="4.00078"
                           zFract="0.7252584"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92525"
                           xFract="0.49640899"
                           y3="3.10966"
                           yFract="0.527703"
                           z3="0.07148"
                           zFract="0.01295784"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65825"
                           xFract="0.79049558"
                           y3="4.30548"
                           yFract="0.73063122"
                           z3="1.3952"
                           zFract="0.25292081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74036"
                           xFract="0.46503353"
                           y3="3.13376"
                           yFract="0.53179272"
                           z3="2.59607"
                           zFract="0.47061363"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.76297"
                           xFract="0.80826635"
                           y3="4.21523"
                           yFract="0.71531598"
                           z3="4.09344"
                           zFract="0.74205574"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s6;s7;s6;s2s3;s6s8;s1s3s4s10;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.65402"
                           xFract="0.95947573"
                           y3="0.26853"
                           yFract="0.045569"
                           z3="5.43949"
                           zFract="0.98606667"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56744"
                           xFract="0.26599139"
                           y3="1.23584"
                           yFract="0.20971954"
                           z3="1.37104"
                           zFract="0.2485411"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71646"
                           xFract="0.97007167"
                           y3="0.15679"
                           yFract="0.02660695"
                           z3="2.89433"
                           zFract="0.52468198"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76718"
                           xFract="0.29988686"
                           y3="1.33359"
                           yFract="0.22630752"
                           z3="4.18434"
                           zFract="0.75853402"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08749"
                           xFract="0.01484688"
                           y3="2.74914"
                           yFract="0.46652348"
                           z3="0.01561"
                           zFract="0.00282977"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.20914"
                           xFract="0.20518861"
                           y3="4.62102"
                           yFract="0.78417772"
                           z3="1.30134"
                           zFract="0.23590594"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22007"
                           xFract="0.03734543"
                           y3="2.8482"
                           yFract="0.48333376"
                           z3="2.68363"
                           zFract="0.48648644"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30882"
                           xFract="0.2221041"
                           y3="4.47044"
                           yFract="0.7586246"
                           z3="4.2439"
                           zFract="0.76933101"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1315"
                           xFract="0.5314092"
                           y3="5.71447"
                           yFract="0.96973397"
                           z3="0.02424"
                           zFract="0.00439421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.17116"
                           xFract="0.70783739"
                           y3="1.50645"
                           yFract="0.25564151"
                           z3="1.46698"
                           zFract="0.26593304"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07908"
                           xFract="0.52251363"
                           y3="5.7315"
                           yFract="0.97262393"
                           z3="2.83871"
                           zFract="0.51459922"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.12252"
                           xFract="0.69958328"
                           y3="1.7436"
                           yFract="0.29588538"
                           z3="3.99187"
                           zFract="0.7236432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92827"
                           xFract="0.49692148"
                           y3="3.1126"
                           yFract="0.52820191"
                           z3="0.06884"
                           zFract="0.01247926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65699"
                           xFract="0.79028176"
                           y3="4.30342"
                           yFract="0.73028165"
                           z3="1.39872"
                           zFract="0.25355891"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73676"
                           xFract="0.46442262"
                           y3="3.13387"
                           yFract="0.53181138"
                           z3="2.59782"
                           zFract="0.47093086"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.78567"
                           xFract="0.81211849"
                           y3="4.21313"
                           yFract="0.71495962"
                           z3="4.0936"
                           zFract="0.74208474"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s6;s2s3;s6s8;s1s3s4s10;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64896"
                           xFract="0.95861706"
                           y3="0.26556"
                           yFract="0.04506499"
                           z3="5.43598"
                           zFract="0.98543038"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58451"
                           xFract="0.26888813"
                           y3="1.23406"
                           yFract="0.20941748"
                           z3="1.36913"
                           zFract="0.24819486"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7192"
                           xFract="0.97053664"
                           y3="0.15134"
                           yFract="0.02568209"
                           z3="2.89294"
                           zFract="0.52443"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77053"
                           xFract="0.30045535"
                           y3="1.3360"
                           yFract="0.22671649"
                           z3="4.1846"
                           zFract="0.75858115"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07894"
                           xFract="0.01339596"
                           y3="2.75693"
                           yFract="0.46784543"
                           z3="0.02522"
                           zFract="0.00457186"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21197"
                           xFract="0.20566885"
                           y3="4.61893"
                           yFract="0.78382305"
                           z3="1.2957"
                           zFract="0.23488353"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22947"
                           xFract="0.03894059"
                           y3="2.84903"
                           yFract="0.48347461"
                           z3="2.6759"
                           zFract="0.48508515"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.29803"
                           xFract="0.22027306"
                           y3="4.46617"
                           yFract="0.75789999"
                           z3="4.24921"
                           zFract="0.77029361"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13658"
                           xFract="0.53227127"
                           y3="5.71395"
                           yFract="0.96964573"
                           z3="0.01973"
                           zFract="0.00357664"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.15018"
                           xFract="0.70427713"
                           y3="1.5082"
                           yFract="0.25593848"
                           z3="1.47884"
                           zFract="0.26808301"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06515"
                           xFract="0.52014974"
                           y3="5.73313"
                           yFract="0.97290053"
                           z3="2.84097"
                           zFract="0.51500891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.12469"
                           xFract="0.69995153"
                           y3="1.74589"
                           yFract="0.29627399"
                           z3="3.98388"
                           zFract="0.72219478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9306"
                           xFract="0.49731688"
                           y3="3.11566"
                           yFract="0.52872118"
                           z3="0.06619"
                           zFract="0.01199887"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.6552"
                           xFract="0.789978"
                           y3="4.30172"
                           yFract="0.72999316"
                           z3="1.40214"
                           zFract="0.25417889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73321"
                           xFract="0.46382019"
                           y3="3.13459"
                           yFract="0.53193357"
                           z3="2.59995"
                           zFract="0.47131699"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.80536"
                           xFract="0.81545985"
                           y3="4.21141"
                           yFract="0.71466774"
                           z3="4.09407"
                           zFract="0.74216994"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s6;s2s3;s6s8;s1s3s4s10;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64433"
                           xFract="0.95783135"
                           y3="0.26265"
                           yFract="0.04457117"
                           z3="5.4327"
                           zFract="0.98483579"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6008"
                           xFract="0.27165251"
                           y3="1.2326"
                           yFract="0.20916972"
                           z3="1.36724"
                           zFract="0.24785224"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72239"
                           xFract="0.97107798"
                           y3="0.14681"
                           yFract="0.02491336"
                           z3="2.89108"
                           zFract="0.52409282"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77223"
                           xFract="0.30074384"
                           y3="1.33871"
                           yFract="0.22717637"
                           z3="4.18492"
                           zFract="0.75863916"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07112"
                           xFract="0.01206892"
                           y3="2.76348"
                           yFract="0.46895695"
                           z3="0.03463"
                           zFract="0.0062777"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2153"
                           xFract="0.20623395"
                           y3="4.61724"
                           yFract="0.78353626"
                           z3="1.29038"
                           zFract="0.23391912"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23841"
                           xFract="0.04045769"
                           y3="2.8485"
                           yFract="0.48338467"
                           z3="2.66872"
                           zFract="0.48378356"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28862"
                           xFract="0.2186762"
                           y3="4.4627"
                           yFract="0.75731114"
                           z3="4.25397"
                           zFract="0.7711565"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14149"
                           xFract="0.53310448"
                           y3="5.71301"
                           yFract="0.96948621"
                           z3="0.01508"
                           zFract="0.00273369"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.13118"
                           xFract="0.70105287"
                           y3="1.51038"
                           yFract="0.25630842"
                           z3="1.48971"
                           zFract="0.27005351"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0519"
                           xFract="0.51790124"
                           y3="5.7334"
                           yFract="0.97294635"
                           z3="2.84295"
                           zFract="0.51536785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.12811"
                           xFract="0.7005319"
                           y3="1.74781"
                           yFract="0.29659981"
                           z3="3.97687"
                           zFract="0.72092402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93227"
                           xFract="0.49760027"
                           y3="3.11884"
                           yFract="0.52926082"
                           z3="0.06352"
                           zFract="0.01151486"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65289"
                           xFract="0.789586"
                           y3="4.30041"
                           yFract="0.72977086"
                           z3="1.40547"
                           zFract="0.25478255"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72972"
                           xFract="0.46322795"
                           y3="3.13598"
                           yFract="0.53216945"
                           z3="2.60246"
                           zFract="0.471772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.82181"
                           xFract="0.81825138"
                           y3="4.21008"
                           yFract="0.71444204"
                           z3="4.09476"
                           zFract="0.74229503"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s6;s2s3;s6s8;s1s3s4s10;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64016"
                           xFract="0.95712371"
                           y3="0.25993"
                           yFract="0.04410959"
                           z3="5.42973"
                           zFract="0.98429739"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.61613"
                           xFract="0.27425398"
                           y3="1.23148"
                           yFract="0.20897966"
                           z3="1.3653"
                           zFract="0.24750056"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72598"
                           xFract="0.97168719"
                           y3="0.14324"
                           yFract="0.02430754"
                           z3="2.88871"
                           zFract="0.52366319"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77231"
                           xFract="0.30075741"
                           y3="1.34171"
                           yFract="0.22768547"
                           z3="4.18536"
                           zFract="0.75871893"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06406"
                           xFract="0.01087085"
                           y3="2.76863"
                           yFract="0.4698309"
                           z3="0.04386"
                           zFract="0.00795091"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21908"
                           xFract="0.2068754"
                           y3="4.61599"
                           yFract="0.78332414"
                           z3="1.28539"
                           zFract="0.23301454"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24682"
                           xFract="0.04188485"
                           y3="2.84664"
                           yFract="0.48306904"
                           z3="2.66207"
                           zFract="0.48257806"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28072"
                           xFract="0.21733559"
                           y3="4.4600"
                           yFract="0.75685296"
                           z3="4.2582"
                           zFract="0.77192331"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14623"
                           xFract="0.53390885"
                           y3="5.71164"
                           yFract="0.96925373"
                           z3="0.01028"
                           zFract="0.00186355"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.11429"
                           xFract="0.69818667"
                           y3="1.5129"
                           yFract="0.25673606"
                           z3="1.49947"
                           zFract="0.2718228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03942"
                           xFract="0.51578341"
                           y3="5.7323"
                           yFract="0.97275969"
                           z3="2.84469"
                           zFract="0.51568327"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.1327"
                           xFract="0.70131081"
                           y3="1.74937"
                           yFract="0.29686454"
                           z3="3.97088"
                           zFract="0.71983815"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93336"
                           xFract="0.49778524"
                           y3="3.1221"
                           yFract="0.52981404"
                           z3="0.06081"
                           zFract="0.01102359"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.65008"
                           xFract="0.78910915"
                           y3="4.29952"
                           yFract="0.72961982"
                           z3="1.40876"
                           zFract="0.25537896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72631"
                           xFract="0.46264928"
                           y3="3.13805"
                           yFract="0.53252072"
                           z3="2.60534"
                           zFract="0.47229408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.83494"
                           xFract="0.82047951"
                           y3="4.20908"
                           yFract="0.71427234"
                           z3="4.09561"
                           zFract="0.74244911"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s6;s2s3;s6s8;s1s3s4s10;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63645"
                           xFract="0.95649413"
                           y3="0.25748"
                           yFract="0.04369383"
                           z3="5.42713"
                           zFract="0.98382606"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.63035"
                           xFract="0.27666709"
                           y3="1.23067"
                           yFract="0.2088422"
                           z3="1.36327"
                           zFract="0.24713256"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72994"
                           xFract="0.9723592"
                           y3="0.14065"
                           yFract="0.02386802"
                           z3="2.88583"
                           zFract="0.5231411"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77085"
                           xFract="0.30050965"
                           y3="1.34499"
                           yFract="0.22824208"
                           z3="4.18595"
                           zFract="0.75882588"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05776"
                           xFract="0.00980175"
                           y3="2.77231"
                           yFract="0.47045539"
                           z3="0.05291"
                           zFract="0.00959149"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22327"
                           xFract="0.20758644"
                           y3="4.6152"
                           yFract="0.78319008"
                           z3="1.28072"
                           zFract="0.23216796"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.25467"
                           xFract="0.04321698"
                           y3="2.84352"
                           yFract="0.48253958"
                           z3="2.65596"
                           zFract="0.48147044"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.27441"
                           xFract="0.21626479"
                           y3="4.45806"
                           yFract="0.75652374"
                           z3="4.2619"
                           zFract="0.77259404"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1508"
                           xFract="0.53468437"
                           y3="5.70989"
                           yFract="0.96895675"
                           z3="0.00533"
                           zFract="0.00096622"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.09957"
                           xFract="0.69568872"
                           y3="1.51567"
                           yFract="0.25720613"
                           z3="1.50809"
                           zFract="0.27338543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02775"
                           xFract="0.51380304"
                           y3="5.72985"
                           yFract="0.97234393"
                           z3="2.84625"
                           zFract="0.51596607"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.13836"
                           xFract="0.7022713"
                           y3="1.75057"
                           yFract="0.29706818"
                           z3="3.96592"
                           zFract="0.71893901"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9339"
                           xFract="0.49787688"
                           y3="3.12542"
                           yFract="0.53037744"
                           z3="0.05804"
                           zFract="0.01052145"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.64679"
                           xFract="0.78855084"
                           y3="4.29905"
                           yFract="0.72954007"
                           z3="1.41203"
                           zFract="0.25597174"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72297"
                           xFract="0.46208249"
                           y3="3.14084"
                           yFract="0.53299418"
                           z3="2.60861"
                           zFract="0.47288687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.84472"
                           xFract="0.82213916"
                           y3="4.2084"
                           yFract="0.71415695"
                           z3="4.09653"
                           zFract="0.74261589"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" 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 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s6;s2s3;s6s8;s1s3s4s10;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63321"
                           xFract="0.95594431"
                           y3="0.25536"
                           yFract="0.04333407"
                           z3="5.42495"
                           zFract="0.98343087"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6434"
                           xFract="0.27888165"
                           y3="1.23016"
                           yFract="0.20875566"
                           z3="1.36109"
                           zFract="0.24673738"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73426"
                           xFract="0.97309229"
                           y3="0.13902"
                           yFract="0.02359141"
                           z3="2.88242"
                           zFract="0.52252294"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76795"
                           xFract="0.30001753"
                           y3="1.34856"
                           yFract="0.2288479"
                           z3="4.18671"
                           zFract="0.75896365"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0522"
                           xFract="0.00885823"
                           y3="2.7745"
                           yFract="0.47082702"
                           z3="0.06179"
                           zFract="0.01120124"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2278"
                           xFract="0.20835517"
                           y3="4.61486"
                           yFract="0.78313238"
                           z3="1.27636"
                           zFract="0.23137759"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.26194"
                           xFract="0.04445069"
                           y3="2.83921"
                           yFract="0.48180818"
                           z3="2.65036"
                           zFract="0.48045528"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.2697"
                           xFract="0.21546552"
                           y3="4.45685"
                           yFract="0.75631841"
                           z3="4.26511"
                           zFract="0.77317595"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15519"
                           xFract="0.53542934"
                           y3="5.70777"
                           yFract="0.96859699"
                           z3="0.00022"
                           zFract="0.00003988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.08705"
                           xFract="0.6935641"
                           y3="1.51864"
                           yFract="0.25771013"
                           z3="1.51556"
                           zFract="0.27473958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0169"
                           xFract="0.51196181"
                           y3="5.72609"
                           yFract="0.97170586"
                           z3="2.84767"
                           zFract="0.51622349"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.14502"
                           xFract="0.70340149"
                           y3="1.75144"
                           yFract="0.29721582"
                           z3="3.96195"
                           zFract="0.71821933"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93396"
                           xFract="0.49788706"
                           y3="3.12878"
                           yFract="0.53094762"
                           z3="0.05521"
                           zFract="0.01000843"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.64306"
                           xFract="0.78791787"
                           y3="4.29901"
                           yFract="0.72953328"
                           z3="1.41532"
                           zFract="0.25656815"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71973"
                           xFract="0.46153267"
                           y3="3.14435"
                           yFract="0.53358982"
                           z3="2.61226"
                           zFract="0.47354854"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.85123"
                           xFract="0.82324389"
                           y3="4.20797"
                           yFract="0.71408398"
                           z3="4.09746"
                           zFract="0.74278448"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" 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 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s6;s2s3;s6s8;s1s3s4s10;s2s6s9s10;s9s11s13;s2s4s6s7s8s10s11s12s13s14;s11s12;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63042"
                           xFract="0.95547086"
                           y3="0.25361"
                           yFract="0.0430371"
                           z3="5.42323"
                           zFract="0.98311907"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.65523"
                           xFract="0.28088917"
                           y3="1.22994"
                           yFract="0.20871832"
                           z3="1.35873"
                           zFract="0.24630956"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73889"
                           xFract="0.973878"
                           y3="0.13832"
                           yFract="0.02347262"
                           z3="2.87849"
                           zFract="0.52181051"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76373"
                           xFract="0.2993014"
                           y3="1.35241"
                           yFract="0.22950123"
                           z3="4.18765"
                           zFract="0.75913406"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04734"
                           xFract="0.0080335"
                           y3="2.77523"
                           yFract="0.4709509"
                           z3="0.07052"
                           zFract="0.01278381"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23262"
                           xFract="0.20917311"
                           y3="4.61498"
                           yFract="0.78315275"
                           z3="1.27232"
                           zFract="0.23064522"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.26859"
                           xFract="0.04557918"
                           y3="2.83379"
                           yFract="0.48088842"
                           z3="2.64526"
                           zFract="0.47953075"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26655"
                           xFract="0.21493097"
                           y3="4.4563"
                           yFract="0.75622507"
                           z3="4.26784"
                           zFract="0.77367084"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15943"
                           xFract="0.53614886"
                           y3="5.70532"
                           yFract="0.96818123"
                           z3="5.51128"
                           zFract="0.99908071"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.07669"
                           xFract="0.69180603"
                           y3="1.52174"
                           yFract="0.25823619"
                           z3="1.5219"
                           zFract="0.27588889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.00685"
                           xFract="0.51025635"
                           y3="5.7211"
                           yFract="0.97085907"
                           z3="2.84901"
                           zFract="0.5164664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.15256"
                           xFract="0.70468101"
                           y3="1.75197"
                           yFract="0.29730576"
                           z3="3.95896"
                           zFract="0.7176773"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93358"
                           xFract="0.49782258"
                           y3="3.13216"
                           yFract="0.5315212"
                           z3="0.0523"
                           zFract="0.0094809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.63895"
                           xFract="0.78722041"
                           y3="4.29939"
                           yFract="0.72959776"
                           z3="1.41868"
                           zFract="0.25717725"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71659"
                           xFract="0.46099981"
                           y3="3.14855"
                           yFract="0.53430255"
                           z3="2.61632"
                           zFract="0.47428453"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.85456"
                           xFract="0.82380899"
                           y3="4.20777"
                           yFract="0.71405004"
                           z3="4.09833"
                           zFract="0.74294219"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s4s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s13s14;s9s12s14;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62808"
                           xFract="0.95507376"
                           y3="0.25224"
                           yFract="0.04280462"
                           z3="5.42197"
                           zFract="0.98289066"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66583"
                           xFract="0.28268797"
                           y3="1.22999"
                           yFract="0.20872681"
                           z3="1.35615"
                           zFract="0.24584186"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74384"
                           xFract="0.974718"
                           y3="0.13851"
                           yFract="0.02350487"
                           z3="2.87404"
                           zFract="0.52100382"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75828"
                           xFract="0.29837655"
                           y3="1.35652"
                           yFract="0.23019869"
                           z3="4.18879"
                           zFract="0.75934071"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04314"
                           xFract="0.00732077"
                           y3="2.77452"
                           yFract="0.47083042"
                           z3="0.07911"
                           zFract="0.014341"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23769"
                           xFract="0.21003348"
                           y3="4.61554"
                           yFract="0.78324778"
                           z3="1.26855"
                           zFract="0.22996179"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.27463"
                           xFract="0.04660415"
                           y3="2.82735"
                           yFract="0.47979556"
                           z3="2.64064"
                           zFract="0.47869324"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26491"
                           xFract="0.21465266"
                           y3="4.45639"
                           yFract="0.75624035"
                           z3="4.27013"
                           zFract="0.77408597"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16351"
                           xFract="0.53684123"
                           y3="5.7026"
                           yFract="0.96771966"
                           z3="5.50578"
                           zFract="0.99808368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.06846"
                           xFract="0.69040941"
                           y3="1.52494"
                           yFract="0.25877923"
                           z3="1.52714"
                           zFract="0.2768388"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.99759"
                           xFract="0.50868494"
                           y3="5.71494"
                           yFract="0.96981373"
                           z3="2.85031"
                           zFract="0.51670206"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.16088"
                           xFract="0.7060929"
                           y3="1.75219"
                           yFract="0.29734309"
                           z3="3.9569"
                           zFract="0.71730387"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93283"
                           xFract="0.4976953"
                           y3="3.13554"
                           yFract="0.53209478"
                           z3="0.04929"
                           zFract="0.00893525"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.63448"
                           xFract="0.78646186"
                           y3="4.30016"
                           yFract="0.72972843"
                           z3="1.42212"
                           zFract="0.25780085"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71356"
                           xFract="0.46048563"
                           y3="3.15342"
                           yFract="0.53512898"
                           z3="2.62079"
                           zFract="0.47509485"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.85487"
                           xFract="0.82386159"
                           y3="4.20774"
                           yFract="0.71404495"
                           z3="4.09911"
                           zFract="0.74308359"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s4s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s13s14;s9s12s14;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62618"
                           xFract="0.95475134"
                           y3="0.25127"
                           yFract="0.04264001"
                           z3="5.42119"
                           zFract="0.98274926"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67521"
                           xFract="0.28427974"
                           y3="1.23028"
                           yFract="0.20877602"
                           z3="1.35332"
                           zFract="0.24532884"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74909"
                           xFract="0.97560891"
                           y3="0.13952"
                           yFract="0.02367626"
                           z3="2.86908"
                           zFract="0.52010467"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75174"
                           xFract="0.29726673"
                           y3="1.36088"
                           yFract="0.23093858"
                           z3="4.19013"
                           zFract="0.75958363"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03955"
                           xFract="0.00671155"
                           y3="2.77245"
                           yFract="0.47047914"
                           z3="0.08755"
                           zFract="0.015871"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24296"
                           xFract="0.21092779"
                           y3="4.61652"
                           yFract="0.78341408"
                           z3="1.26506"
                           zFract="0.22932913"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.28003"
                           xFract="0.04752052"
                           y3="2.8200"
                           yFract="0.47854828"
                           z3="2.6365"
                           zFract="0.47794275"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26467"
                           xFract="0.21461193"
                           y3="4.45705"
                           yFract="0.75635235"
                           z3="4.27199"
                           zFract="0.77442315"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16744"
                           xFract="0.53750814"
                           y3="5.69963"
                           yFract="0.96721565"
                           z3="5.50005"
                           zFract="0.99704495"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.0623"
                           xFract="0.68936407"
                           y3="1.52821"
                           yFract="0.25933414"
                           z3="1.53131"
                           zFract="0.27759473"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98908"
                           xFract="0.50724081"
                           y3="5.70772"
                           yFract="0.96858851"
                           z3="2.8516"
                           zFract="0.51693591"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.16991"
                           xFract="0.70762527"
                           y3="1.75209"
                           yFract="0.29732612"
                           z3="3.95574"
                           zFract="0.71709358"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93173"
                           xFract="0.49750864"
                           y3="3.13889"
                           yFract="0.53266327"
                           z3="0.04617"
                           zFract="0.00836966"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.6297"
                           xFract="0.7856507"
                           y3="4.30132"
                           yFract="0.72992528"
                           z3="1.42569"
                           zFract="0.25844802"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71068"
                           xFract="0.4599969"
                           y3="3.15892"
                           yFract="0.53606232"
                           z3="2.62569"
                           zFract="0.47598312"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.85232"
                           xFract="0.82342886"
                           y3="4.20784"
                           yFract="0.71406191"
                           z3="4.09974"
                           zFract="0.7431978"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s4s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s13s14;s9s12s14;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62472"
                           xFract="0.95450358"
                           y3="0.25066"
                           yFract="0.04253649"
                           z3="5.42088"
                           zFract="0.98269307"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68338"
                           xFract="0.28566617"
                           y3="1.23081"
                           yFract="0.20886596"
                           z3="1.35021"
                           zFract="0.24476506"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75463"
                           xFract="0.97654904"
                           y3="0.1413"
                           yFract="0.02397832"
                           z3="2.86363"
                           zFract="0.5191167"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74421"
                           xFract="0.2959889"
                           y3="1.36547"
                           yFract="0.23171749"
                           z3="4.19164"
                           zFract="0.75985736"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03654"
                           xFract="0.00620076"
                           y3="2.7691"
                           yFract="0.46991065"
                           z3="0.09586"
                           zFract="0.01737743"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24837"
                           xFract="0.21184586"
                           y3="4.61791"
                           yFract="0.78364996"
                           z3="1.26183"
                           zFract="0.2287436"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.28477"
                           xFract="0.04832489"
                           y3="2.81181"
                           yFract="0.47715845"
                           z3="2.63281"
                           zFract="0.47727383"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26571"
                           xFract="0.21478842"
                           y3="4.45825"
                           yFract="0.75655598"
                           z3="4.27345"
                           zFract="0.77468782"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17122"
                           xFract="0.5381496"
                           y3="5.69647"
                           yFract="0.96667941"
                           z3="5.49409"
                           zFract="0.99596452"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.05815"
                           xFract="0.68865983"
                           y3="1.5315"
                           yFract="0.25989244"
                           z3="1.53446"
                           zFract="0.27816576"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98132"
                           xFract="0.50592396"
                           y3="5.69955"
                           yFract="0.96720208"
                           z3="2.85291"
                           zFract="0.51717339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.17953"
                           xFract="0.70925777"
                           y3="1.75167"
                           yFract="0.29725485"
                           z3="3.95546"
                           zFract="0.71704283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93033"
                           xFract="0.49727106"
                           y3="3.14218"
                           yFract="0.53322157"
                           z3="0.04294"
                           zFract="0.00778413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.62467"
                           xFract="0.78479712"
                           y3="4.30284"
                           yFract="0.73018322"
                           z3="1.4294"
                           zFract="0.25912056"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70796"
                           xFract="0.45953532"
                           y3="3.16499"
                           yFract="0.53709238"
                           z3="2.63103"
                           zFract="0.47695115"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.84709"
                           xFract="0.82254134"
                           y3="4.20806"
                           yFract="0.71409925"
                           z3="4.1002"
                           zFract="0.74328119"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s4s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s13s14;s9s12s14;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.6237"
                           xFract="0.95433049"
                           y3="0.2504"
                           yFract="0.04249237"
                           z3="5.42106"
                           zFract="0.9827257"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69037"
                           xFract="0.28685236"
                           y3="1.23155"
                           yFract="0.20899154"
                           z3="1.34682"
                           zFract="0.24415052"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76044"
                           xFract="0.97753499"
                           y3="0.14378"
                           yFract="0.02439917"
                           z3="2.8577"
                           zFract="0.51804172"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73579"
                           xFract="0.29456004"
                           y3="1.37027"
                           yFract="0.23253204"
                           z3="4.19334"
                           zFract="0.76016554"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03405"
                           xFract="0.00577822"
                           y3="2.76459"
                           yFract="0.46914532"
                           z3="0.1040"
                           zFract="0.01885304"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25386"
                           xFract="0.2127775"
                           y3="4.61968"
                           yFract="0.78395033"
                           z3="1.25885"
                           zFract="0.22820339"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.28884"
                           xFract="0.04901556"
                           y3="2.8029"
                           yFract="0.47564645"
                           z3="2.6296"
                           zFract="0.47669192"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26786"
                           xFract="0.21515327"
                           y3="4.45993"
                           yFract="0.75684108"
                           z3="4.27451"
                           zFract="0.77487997"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17486"
                           xFract="0.5387673"
                           y3="5.69317"
                           yFract="0.9661194"
                           z3="5.48788"
                           zFract="0.99483878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.05594"
                           xFract="0.68828479"
                           y3="1.5348"
                           yFract="0.26045245"
                           z3="1.53663"
                           zFract="0.27855914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97427"
                           xFract="0.50472759"
                           y3="5.69057"
                           yFract="0.96567819"
                           z3="2.85428"
                           zFract="0.51742174"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.18966"
                           xFract="0.71097681"
                           y3="1.75094"
                           yFract="0.29713097"
                           z3="3.9560"
                           zFract="0.71714072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92866"
                           xFract="0.49698766"
                           y3="3.14539"
                           yFract="0.5337663"
                           z3="0.03959"
                           zFract="0.00717685"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.61942"
                           xFract="0.78390621"
                           y3="4.30469"
                           yFract="0.73049716"
                           z3="1.43328"
                           zFract="0.25982393"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70545"
                           xFract="0.45910938"
                           y3="3.17156"
                           yFract="0.5382073"
                           z3="2.63682"
                           zFract="0.47800076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.8394"
                           xFract="0.82123637"
                           y3="4.20835"
                           yFract="0.71414846"
                           z3="4.10046"
                           zFract="0.74332832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s4s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s13s14;s9s11s12s14;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62311"
                           xFract="0.95423036"
                           y3="0.25046"
                           yFract="0.04250255"
                           z3="5.42172"
                           zFract="0.98284534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69623"
                           xFract="0.28784679"
                           y3="1.23248"
                           yFract="0.20914936"
                           z3="1.34312"
                           zFract="0.24347979"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76652"
                           xFract="0.97856675"
                           y3="0.1469"
                           yFract="0.02492863"
                           z3="2.85131"
                           zFract="0.51688334"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72662"
                           xFract="0.29300391"
                           y3="1.37523"
                           yFract="0.23337374"
                           z3="4.19519"
                           zFract="0.7605009"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03206"
                           xFract="0.00544052"
                           y3="2.75903"
                           yFract="0.4682018"
                           z3="0.11197"
                           zFract="0.02029784"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25939"
                           xFract="0.21371593"
                           y3="4.62179"
                           yFract="0.78430839"
                           z3="1.25611"
                           zFract="0.22770668"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29222"
                           xFract="0.04958914"
                           y3="2.79338"
                           yFract="0.47403092"
                           z3="2.62685"
                           zFract="0.4761934"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.27096"
                           xFract="0.21567933"
                           y3="4.46205"
                           yFract="0.75720084"
                           z3="4.2752"
                           zFract="0.77500505"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17836"
                           xFract="0.53936125"
                           y3="5.68981"
                           yFract="0.96554922"
                           z3="5.48141"
                           zFract="0.9936659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.05561"
                           xFract="0.68822879"
                           y3="1.53809"
                           yFract="0.26101075"
                           z3="1.53788"
                           zFract="0.27878573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96794"
                           xFract="0.5036534"
                           y3="5.68091"
                           yFract="0.96403891"
                           z3="2.85571"
                           zFract="0.51768097"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.20017"
                           xFract="0.71276033"
                           y3="1.74989"
                           yFract="0.29695278"
                           z3="3.95733"
                           zFract="0.71738182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92674"
                           xFract="0.49666184"
                           y3="3.14847"
                           yFract="0.53428897"
                           z3="0.03614"
                           zFract="0.00655143"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.61403"
                           xFract="0.78299153"
                           y3="4.30686"
                           yFract="0.73086541"
                           z3="1.43731"
                           zFract="0.26055448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70317"
                           xFract="0.45872247"
                           y3="3.17852"
                           yFract="0.5393884"
                           z3="2.64305"
                           zFract="0.47913012"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.82945"
                           xFract="0.81954787"
                           y3="4.20871"
                           yFract="0.71420955"
                           z3="4.1005"
                           zFract="0.74333557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s4s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s13s14;s9s11s12s14;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62297"
                           xFract="0.95420661"
                           y3="0.25077"
                           yFract="0.04255516"
                           z3="5.42285"
                           zFract="0.98305019"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7010"
                           xFract="0.28865625"
                           y3="1.23358"
                           yFract="0.20933602"
                           z3="1.33912"
                           zFract="0.24275467"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77285"
                           xFract="0.97964094"
                           y3="0.15057"
                           yFract="0.02555142"
                           z3="2.84451"
                           zFract="0.51565064"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7168"
                           xFract="0.29133748"
                           y3="1.38034"
                           yFract="0.2342409"
                           z3="4.19719"
                           zFract="0.76086346"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03052"
                           xFract="0.00517918"
                           y3="2.75255"
                           yFract="0.46710215"
                           z3="0.11971"
                           zFract="0.02170094"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26487"
                           xFract="0.21464587"
                           y3="4.62421"
                           yFract="0.78471906"
                           z3="1.25361"
                           zFract="0.22725348"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29487"
                           xFract="0.05003884"
                           y3="2.78336"
                           yFract="0.47233055"
                           z3="2.62458"
                           zFract="0.4757819"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.2748"
                           xFract="0.21633097"
                           y3="4.46458"
                           yFract="0.75763017"
                           z3="4.27552"
                           zFract="0.77506306"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18171"
                           xFract="0.53992973"
                           y3="5.68643"
                           yFract="0.96497564"
                           z3="5.4747"
                           zFract="0.99244952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.05706"
                           xFract="0.68847485"
                           y3="1.54135"
                           yFract="0.26156397"
                           z3="1.53826"
                           zFract="0.27885462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9623"
                           xFract="0.5026963"
                           y3="5.67076"
                           yFract="0.96231647"
                           z3="2.85722"
                           zFract="0.5179547"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.21098"
                           xFract="0.71459477"
                           y3="1.74853"
                           yFract="0.296722"
                           z3="3.95941"
                           zFract="0.71775888"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92462"
                           xFract="0.49630208"
                           y3="3.15138"
                           yFract="0.5347828"
                           z3="0.03259"
                           zFract="0.00590789"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.60856"
                           xFract="0.78206329"
                           y3="4.3093"
                           yFract="0.73127947"
                           z3="1.44151"
                           zFract="0.26131585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70117"
                           xFract="0.45838307"
                           y3="3.18577"
                           yFract="0.54061871"
                           z3="2.64971"
                           zFract="0.48033744"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.81748"
                           xFract="0.81751659"
                           y3="4.20911"
                           yFract="0.71427743"
                           z3="4.10032"
                           zFract="0.74330294"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s4s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s13s14;s9s11s12s14;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62326"
                           xFract="0.95425582"
                           y3="0.25129"
                           yFract="0.0426434"
                           z3="5.42444"
                           zFract="0.98333842"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.70477"
                           xFract="0.28929601"
                           y3="1.23483"
                           yFract="0.20954815"
                           z3="1.33484"
                           zFract="0.2419788"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77941"
                           xFract="0.98075416"
                           y3="0.15471"
                           yFract="0.02625397"
                           z3="2.83731"
                           zFract="0.51434543"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70647"
                           xFract="0.2895845"
                           y3="1.38553"
                           yFract="0.23512163"
                           z3="4.19932"
                           zFract="0.76124958"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0294"
                           xFract="0.00498912"
                           y3="2.7453"
                           yFract="0.46587184"
                           z3="0.12717"
                           zFract="0.02305328"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27027"
                           xFract="0.21556224"
                           y3="4.62688"
                           yFract="0.78517215"
                           z3="1.25134"
                           zFract="0.22684198"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29678"
                           xFract="0.05036296"
                           y3="2.77297"
                           yFract="0.47056739"
                           z3="2.62279"
                           zFract="0.47545741"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.27918"
                           xFract="0.21707425"
                           y3="4.46746"
                           yFract="0.7581189"
                           z3="4.2755"
                           zFract="0.77505944"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1849"
                           xFract="0.54047107"
                           y3="5.68313"
                           yFract="0.96441564"
                           z3="5.46775"
                           zFract="0.99118963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.06021"
                           xFract="0.6890094"
                           y3="1.54457"
                           yFract="0.2621104"
                           z3="1.53782"
                           zFract="0.27877486"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95737"
                           xFract="0.50185969"
                           y3="5.66029"
                           yFract="0.96053973"
                           z3="2.8588"
                           zFract="0.51824112"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.22197"
                           xFract="0.71645975"
                           y3="1.74684"
                           yFract="0.29643521"
                           z3="3.96219"
                           zFract="0.71826284"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92231"
                           xFract="0.49591008"
                           y3="3.15407"
                           yFract="0.53523928"
                           z3="0.02898"
                           zFract="0.00525347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.60306"
                           xFract="0.78112995"
                           y3="4.31198"
                           yFract="0.73173426"
                           z3="1.44586"
                           zFract="0.26210442"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.69948"
                           xFract="0.45809628"
                           y3="3.19317"
                           yFract="0.54187447"
                           z3="2.6568"
                           zFract="0.48162271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.80374"
                           xFract="0.81518494"
                           y3="4.20954"
                           yFract="0.7143504"
                           z3="4.09989"
                           zFract="0.74322499"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s4s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s13s14;s9s11s12s14;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.6240"
                           xFract="0.9543814"
                           y3="0.25195"
                           yFract="0.0427554"
                           z3="5.42648"
                           zFract="0.98370823"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.70762"
                           xFract="0.28977965"
                           y3="1.23621"
                           yFract="0.20978233"
                           z3="1.33027"
                           zFract="0.24115035"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78617"
                           xFract="0.98190132"
                           y3="0.15924"
                           yFract="0.02702271"
                           z3="2.82978"
                           zFract="0.5129804"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69576"
                           xFract="0.28776703"
                           y3="1.39077"
                           yFract="0.23601085"
                           z3="4.20155"
                           zFract="0.76165384"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02865"
                           xFract="0.00486185"
                           y3="2.73744"
                           yFract="0.46453802"
                           z3="0.13432"
                           zFract="0.02434943"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27549"
                           xFract="0.21644807"
                           y3="4.62975"
                           yFract="0.78565919"
                           z3="1.24929"
                           zFract="0.22647036"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29793"
                           xFract="0.05055812"
                           y3="2.76235"
                           yFract="0.46876519"
                           z3="2.6215"
                           zFract="0.47522356"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28387"
                           xFract="0.21787014"
                           y3="4.47065"
                           yFract="0.75866024"
                           z3="4.27514"
                           zFract="0.77499418"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18791"
                           xFract="0.54098186"
                           y3="5.67998"
                           yFract="0.96388109"
                           z3="5.4606"
                           zFract="0.98989348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.06493"
                           xFract="0.68981038"
                           y3="1.54773"
                           yFract="0.26264664"
                           z3="1.53664"
                           zFract="0.27856095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95313"
                           xFract="0.50114017"
                           y3="5.64973"
                           yFract="0.95874772"
                           z3="2.86045"
                           zFract="0.51854023"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.23302"
                           xFract="0.71833491"
                           y3="1.74484"
                           yFract="0.29609581"
                           z3="3.96562"
                           zFract="0.71888462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91985"
                           xFract="0.49549262"
                           y3="3.1565"
                           yFract="0.53565165"
                           z3="0.02532"
                           zFract="0.00458999"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.59762"
                           xFract="0.78020679"
                           y3="4.31487"
                           yFract="0.73222469"
                           z3="1.45035"
                           zFract="0.26291836"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.69814"
                           xFract="0.45786889"
                           y3="3.20059"
                           yFract="0.54313363"
                           z3="2.66427"
                           zFract="0.48297687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.78849"
                           xFract="0.81259704"
                           y3="4.2100"
                           yFract="0.71442846"
                           z3="4.09923"
                           zFract="0.74310534"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s4s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s13s14;s9s11s12s14;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62516"
                           xFract="0.95457824"
                           y3="0.25265"
                           yFract="0.04287419"
                           z3="5.42894"
                           zFract="0.98415418"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.70964"
                           xFract="0.29012244"
                           y3="1.23769"
                           yFract="0.21003348"
                           z3="1.32545"
                           zFract="0.24027658"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.79309"
                           xFract="0.98307563"
                           y3="0.16405"
                           yFract="0.02783895"
                           z3="2.82196"
                           zFract="0.5115628"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6848"
                           xFract="0.28590714"
                           y3="1.39602"
                           yFract="0.23690176"
                           z3="4.20386"
                           zFract="0.76207259"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02825"
                           xFract="0.00479397"
                           y3="2.72915"
                           yFract="0.46313122"
                           z3="0.14108"
                           zFract="0.02557488"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28049"
                           xFract="0.21729656"
                           y3="4.63277"
                           yFract="0.78617167"
                           z3="1.24748"
                           zFract="0.22614224"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29829"
                           xFract="0.05061921"
                           y3="2.75163"
                           yFract="0.46694603"
                           z3="2.6207"
                           zFract="0.47507853"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28866"
                           xFract="0.21868299"
                           y3="4.47411"
                           yFract="0.75924739"
                           z3="4.27445"
                           zFract="0.7748691"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19073"
                           xFract="0.54146041"
                           y3="5.67705"
                           yFract="0.96338387"
                           z3="5.45328"
                           zFract="0.98856651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.07111"
                           xFract="0.69085911"
                           y3="1.55082"
                           yFract="0.26317101"
                           z3="1.53477"
                           zFract="0.27822196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94958"
                           xFract="0.50053774"
                           y3="5.63929"
                           yFract="0.95697608"
                           z3="2.86216"
                           zFract="0.51885022"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.24404"
                           xFract="0.72020498"
                           y3="1.74251"
                           yFract="0.29570041"
                           z3="3.96966"
                           zFract="0.71961699"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91727"
                           xFract="0.4950548"
                           y3="3.1586"
                           yFract="0.53600801"
                           z3="0.02165"
                           zFract="0.0039247"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.5923"
                           xFract="0.779304"
                           y3="4.31791"
                           yFract="0.73274057"
                           z3="1.45493"
                           zFract="0.26374862"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.69717"
                           xFract="0.45770428"
                           y3="3.20785"
                           yFract="0.54436564"
                           z3="2.6721"
                           zFract="0.48439629"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.77199"
                           xFract="0.80979703"
                           y3="4.21048"
                           yFract="0.71450992"
                           z3="4.09833"
                           zFract="0.74294219"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s4s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s13s14;s9s11s12s14;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62675"
                           xFract="0.95484806"
                           y3="0.25333"
                           yFract="0.04298959"
                           z3="5.43181"
                           zFract="0.98467445"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71096"
                           xFract="0.29034644"
                           y3="1.23926"
                           yFract="0.21029991"
                           z3="1.32041"
                           zFract="0.23936294"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80014"
                           xFract="0.984272"
                           y3="0.16905"
                           yFract="0.02868744"
                           z3="2.81391"
                           zFract="0.5101035"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67372"
                           xFract="0.28402689"
                           y3="1.4012"
                           yFract="0.2377808"
                           z3="4.20623"
                           zFract="0.76250222"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02816"
                           xFract="0.00477869"
                           y3="2.72062"
                           yFract="0.4616837"
                           z3="0.14742"
                           zFract="0.02672419"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28521"
                           xFract="0.21809753"
                           y3="4.63587"
                           yFract="0.78669774"
                           z3="1.24589"
                           zFract="0.22585401"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29786"
                           xFract="0.05054624"
                           y3="2.74097"
                           yFract="0.46513705"
                           z3="2.62041"
                           zFract="0.47502596"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.29331"
                           xFract="0.21947208"
                           y3="4.47779"
                           yFract="0.75987188"
                           z3="4.27347"
                           zFract="0.77469144"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19334"
                           xFract="0.54190332"
                           y3="5.67443"
                           yFract="0.96293926"
                           z3="5.44584"
                           zFract="0.9872178"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.0786"
                           xFract="0.69213015"
                           y3="1.55383"
                           yFract="0.2636818"
                           z3="1.53228"
                           zFract="0.27777057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94674"
                           xFract="0.5000558"
                           y3="5.62921"
                           yFract="0.95526552"
                           z3="2.86389"
                           zFract="0.51916383"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.25489"
                           xFract="0.7220462"
                           y3="1.73986"
                           yFract="0.29525071"
                           z3="3.97424"
                           zFract="0.72044725"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91459"
                           xFract="0.49460001"
                           y3="3.16034"
                           yFract="0.53630329"
                           z3="0.0180"
                           zFract="0.00326303"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.58718"
                           xFract="0.77843514"
                           y3="4.32107"
                           yFract="0.73327682"
                           z3="1.45958"
                           zFract="0.26459157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.6966"
                           xFract="0.45760755"
                           y3="3.21478"
                           yFract="0.54554165"
                           z3="2.68022"
                           zFract="0.48586827"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.75452"
                           xFract="0.8068324"
                           y3="4.21098"
                           yFract="0.71459477"
                           z3="4.0972"
                           zFract="0.74273735"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s4s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s13s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.199">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62875"
                           xFract="0.95518746"
                           y3="0.25388"
                           yFract="0.04308292"
                           z3="5.43504"
                           zFract="0.98525998"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71169"
                           xFract="0.29047032"
                           y3="1.24089"
                           yFract="0.21057652"
                           z3="1.31518"
                           zFract="0.23841485"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80727"
                           xFract="0.98548194"
                           y3="0.17415"
                           yFract="0.0295529"
                           z3="2.8057"
                           zFract="0.50861519"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66266"
                           xFract="0.28215003"
                           y3="1.40626"
                           yFract="0.23863947"
                           z3="4.20863"
                           zFract="0.76293729"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02834"
                           xFract="0.00480924"
                           y3="2.71204"
                           yFract="0.46022769"
                           z3="0.15328"
                           zFract="0.02778648"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2896"
                           xFract="0.2188425"
                           y3="4.63899"
                           yFract="0.7872272"
                           z3="1.24453"
                           zFract="0.22560747"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29665"
                           xFract="0.0503409"
                           y3="2.73052"
                           yFract="0.46336371"
                           z3="2.62063"
                           zFract="0.47506584"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.29763"
                           xFract="0.22020518"
                           y3="4.48166"
                           yFract="0.76052861"
                           z3="4.27222"
                           zFract="0.77446484"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19573"
                           xFract="0.5423089"
                           y3="5.6722"
                           yFract="0.96256084"
                           z3="5.43834"
                           zFract="0.9858582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.08722"
                           xFract="0.69359295"
                           y3="1.55675"
                           yFract="0.26417732"
                           z3="1.52925"
                           zFract="0.27722129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94459"
                           xFract="0.49969095"
                           y3="5.61972"
                           yFract="0.95365509"
                           z3="2.86562"
                           zFract="0.51947745"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.26548"
                           xFract="0.72384331"
                           y3="1.73689"
                           yFract="0.29474671"
                           z3="3.9793"
                           zFract="0.72136452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91183"
                           xFract="0.49413165"
                           y3="3.16165"
                           yFract="0.53652559"
                           z3="0.01444"
                           zFract="0.00261767"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.58232"
                           xFract="0.77761041"
                           y3="4.32429"
                           yFract="0.73382324"
                           z3="1.46425"
                           zFract="0.26543814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.69645"
                           xFract="0.4575821"
                           y3="3.2212"
                           yFract="0.54663111"
                           z3="2.68857"
                           zFract="0.48738196"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.73636"
                           xFract="0.80375069"
                           y3="4.21149"
                           yFract="0.71468131"
                           z3="4.09585"
                           zFract="0.74249262"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s4s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s13s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63114"
                           xFract="0.95559304"
                           y3="0.25421"
                           yFract="0.04313892"
                           z3="5.43863"
                           zFract="0.98591077"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71197"
                           xFract="0.29051784"
                           y3="1.24258"
                           yFract="0.21086331"
                           z3="1.30982"
                           zFract="0.23744319"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.81446"
                           xFract="0.98670207"
                           y3="0.17924"
                           yFract="0.03041666"
                           z3="2.79739"
                           zFract="0.50710876"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65176"
                           xFract="0.28030032"
                           y3="1.41115"
                           yFract="0.23946929"
                           z3="4.21103"
                           zFract="0.76337237"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02876"
                           xFract="0.00488051"
                           y3="2.7036"
                           yFract="0.45879544"
                           z3="0.15861"
                           zFract="0.0287527"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29362"
                           xFract="0.21952469"
                           y3="4.64206"
                           yFract="0.78774817"
                           z3="1.24338"
                           zFract="0.225399"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29467"
                           xFract="0.0500049"
                           y3="2.72044"
                           yFract="0.46165315"
                           z3="2.62133"
                           zFract="0.47519274"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30141"
                           xFract="0.22084664"
                           y3="4.48568"
                           yFract="0.7612108"
                           z3="4.27072"
                           zFract="0.77419292"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19787"
                           xFract="0.54267205"
                           y3="5.67043"
                           yFract="0.96226047"
                           z3="5.43084"
                           zFract="0.98449861"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.09682"
                           xFract="0.69522205"
                           y3="1.55956"
                           yFract="0.26465417"
                           z3="1.52574"
                           zFract="0.276585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94312"
                           xFract="0.4994415"
                           y3="5.61105"
                           yFract="0.95218381"
                           z3="2.86729"
                           zFract="0.51978018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.27568"
                           xFract="0.72557423"
                           y3="1.7336"
                           yFract="0.2941884"
                           z3="3.98477"
                           zFract="0.72235612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90902"
                           xFract="0.49365479"
                           y3="3.16251"
                           yFract="0.53667153"
                           z3="0.0110"
                           zFract="0.00199407"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.57778"
                           xFract="0.77683998"
                           y3="4.32754"
                           yFract="0.73437476"
                           z3="1.46891"
                           zFract="0.2662829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.69672"
                           xFract="0.45762792"
                           y3="3.22692"
                           yFract="0.54760178"
                           z3="2.69708"
                           zFract="0.48892464"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.71777"
                           xFract="0.800596"
                           y3="4.21202"
                           yFract="0.71477125"
                           z3="4.09428"
                           zFract="0.74220801"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s4s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.6339"
                           xFract="0.9560614"
                           y3="0.25423"
                           yFract="0.04314232"
                           z3="5.44253"
                           zFract="0.98661776"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71192"
                           xFract="0.29050935"
                           y3="1.24429"
                           yFract="0.21115349"
                           z3="1.30435"
                           zFract="0.23645159"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82165"
                           xFract="0.9879222"
                           y3="0.18422"
                           yFract="0.03126176"
                           z3="2.78906"
                           zFract="0.50559871"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64111"
                           xFract="0.27849304"
                           y3="1.41581"
                           yFract="0.24026009"
                           z3="4.21341"
                           zFract="0.76380381"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0294"
                           xFract="0.00498912"
                           y3="2.69549"
                           yFract="0.45741919"
                           z3="0.16337"
                           zFract="0.02961559"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29723"
                           xFract="0.2201373"
                           y3="4.64502"
                           yFract="0.78825047"
                           z3="1.24244"
                           zFract="0.22522859"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29195"
                           xFract="0.04954332"
                           y3="2.71087"
                           yFract="0.46002914"
                           z3="2.62252"
                           zFract="0.47540846"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30447"
                           xFract="0.22136591"
                           y3="4.4898"
                           yFract="0.76190996"
                           z3="4.26901"
                           zFract="0.77388294"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19975"
                           xFract="0.54299109"
                           y3="5.66919"
                           yFract="0.96205005"
                           z3="5.42341"
                           zFract="0.9831517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.10722"
                           xFract="0.6969869"
                           y3="1.56226"
                           yFract="0.26511235"
                           z3="1.52183"
                           zFract="0.2758762"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94233"
                           xFract="0.49930743"
                           y3="5.60341"
                           yFract="0.95088731"
                           z3="2.86889"
                           zFract="0.52007023"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.28542"
                           xFract="0.72722708"
                           y3="1.72999"
                           yFract="0.29357579"
                           z3="3.99059"
                           zFract="0.72341117"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90616"
                           xFract="0.49316946"
                           y3="3.16287"
                           yFract="0.53673263"
                           z3="0.00772"
                           zFract="0.00139948"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.57363"
                           xFract="0.77613574"
                           y3="4.33077"
                           yFract="0.73492289"
                           z3="1.47348"
                           zFract="0.26711135"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.69739"
                           xFract="0.45774161"
                           y3="3.23178"
                           yFract="0.54842651"
                           z3="2.70568"
                           zFract="0.49048364"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.69903"
                           xFract="0.79741586"
                           y3="4.21256"
                           yFract="0.71486289"
                           z3="4.09251"
                           zFract="0.74188715"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s4s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.202">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63701"
                           xFract="0.95658917"
                           y3="0.25385"
                           yFract="0.04307783"
                           z3="5.44671"
                           zFract="0.98737551"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7117"
                           xFract="0.29047202"
                           y3="1.24603"
                           yFract="0.21144876"
                           z3="1.29883"
                           zFract="0.23545093"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82881"
                           xFract="0.98913724"
                           y3="0.18901"
                           yFract="0.03207461"
                           z3="2.78075"
                           zFract="0.50409228"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.63083"
                           xFract="0.27674854"
                           y3="1.4202"
                           yFract="0.24100506"
                           z3="4.21575"
                           zFract="0.764228"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03024"
                           xFract="0.00513167"
                           y3="2.6879"
                           yFract="0.45613118"
                           z3="0.16754"
                           zFract="0.03037153"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.30043"
                           xFract="0.22068033"
                           y3="4.6478"
                           yFract="0.78872223"
                           z3="1.24172"
                           zFract="0.22509807"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.28852"
                           xFract="0.04896126"
                           y3="2.70194"
                           yFract="0.45851374"
                           z3="2.62418"
                           zFract="0.47570939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30667"
                           xFract="0.22173925"
                           y3="4.49401"
                           yFract="0.76262438"
                           z3="4.26712"
                           zFract="0.77354032"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20135"
                           xFract="0.5432626"
                           y3="5.66854"
                           yFract="0.96193974"
                           z3="5.4161"
                           zFract="0.98182655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.11823"
                           xFract="0.69885528"
                           y3="1.56484"
                           yFract="0.26555017"
                           z3="1.51758"
                           zFract="0.27510577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94218"
                           xFract="0.49928198"
                           y3="5.59701"
                           yFract="0.94980125"
                           z3="2.87036"
                           zFract="0.52033671"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.29459"
                           xFract="0.72878321"
                           y3="1.72608"
                           yFract="0.29291228"
                           z3="3.9967"
                           zFract="0.72451878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90329"
                           xFract="0.49268243"
                           y3="3.16271"
                           yFract="0.53670547"
                           z3="0.00466"
                           zFract="0.00084476"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.56991"
                           xFract="0.77550446"
                           y3="4.33394"
                           yFract="0.73546083"
                           z3="1.47794"
                           zFract="0.26791986"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.69845"
                           xFract="0.45792149"
                           y3="3.23562"
                           yFract="0.54907815"
                           z3="2.71431"
                           zFract="0.49204808"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.68038"
                           xFract="0.79425099"
                           y3="4.2131"
                           yFract="0.71495453"
                           z3="4.09055"
                           zFract="0.74153184"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64044"
                           xFract="0.95717123"
                           y3="0.25298"
                           yFract="0.04293019"
                           z3="5.45115"
                           zFract="0.98818039"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71141"
                           xFract="0.29042281"
                           y3="1.24778"
                           yFract="0.21174574"
                           z3="1.2933"
                           zFract="0.23444846"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.83589"
                           xFract="0.9903387"
                           y3="0.19352"
                           yFract="0.03283995"
                           z3="2.77254"
                           zFract="0.50260398"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.62101"
                           xFract="0.27508211"
                           y3="1.42427"
                           yFract="0.24169573"
                           z3="4.21803"
                           zFract="0.76464132"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03125"
                           xFract="0.00530306"
                           y3="2.68098"
                           yFract="0.45495687"
                           z3="0.1711"
                           zFract="0.03101688"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.30319"
                           xFract="0.2211487"
                           y3="4.65033"
                           yFract="0.78915157"
                           z3="1.2412"
                           zFract="0.22500381"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.28441"
                           xFract="0.0482638"
                           y3="2.69379"
                           yFract="0.4571307"
                           z3="2.62627"
                           zFract="0.47608826"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30786"
                           xFract="0.22194119"
                           y3="4.49826"
                           yFract="0.7633456"
                           z3="4.26507"
                           zFract="0.7731687"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20265"
                           xFract="0.54348321"
                           y3="5.66853"
                           yFract="0.96193805"
                           z3="5.40899"
                           zFract="0.98053766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.1297"
                           xFract="0.70080172"
                           y3="1.56731"
                           yFract="0.26596933"
                           z3="1.51306"
                           zFract="0.27428638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94266"
                           xFract="0.49936343"
                           y3="5.5920"
                           yFract="0.94895106"
                           z3="2.87165"
                           zFract="0.52057056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.30314"
                           xFract="0.73023413"
                           y3="1.72185"
                           yFract="0.29219445"
                           z3="4.00305"
                           zFract="0.72566991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90039"
                           xFract="0.4921903"
                           y3="3.16201"
                           yFract="0.53658668"
                           z3="0.00186"
                           zFract="0.00033718"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.56666"
                           xFract="0.77495294"
                           y3="4.33702"
                           yFract="0.7359835"
                           z3="1.48221"
                           zFract="0.26869392"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.69989"
                           xFract="0.45816586"
                           y3="3.23831"
                           yFract="0.54953464"
                           z3="2.7229"
                           zFract="0.49360527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.66203"
                           xFract="0.79113704"
                           y3="4.21364"
                           yFract="0.71504616"
                           z3="4.08842"
                           zFract="0.74114572"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64417"
                           xFract="0.9578042"
                           y3="0.25154"
                           yFract="0.04268583"
                           z3="5.45581"
                           zFract="0.98902515"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7112"
                           xFract="0.29038717"
                           y3="1.24953"
                           yFract="0.21204271"
                           z3="1.2878"
                           zFract="0.23345142"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84288"
                           xFract="0.99152489"
                           y3="0.19769"
                           yFract="0.03354759"
                           z3="2.76446"
                           zFract="0.50113924"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61173"
                           xFract="0.27350731"
                           y3="1.42798"
                           yFract="0.24232531"
                           z3="4.22022"
                           zFract="0.76503832"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03242"
                           xFract="0.00550161"
                           y3="2.67489"
                           yFract="0.45392341"
                           z3="0.17403"
                           zFract="0.03154803"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.30554"
                           xFract="0.22154749"
                           y3="4.65256"
                           yFract="0.78953"
                           z3="1.24089"
                           zFract="0.22494761"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.27966"
                           xFract="0.04745773"
                           y3="2.68652"
                           yFract="0.455897"
                           z3="2.62879"
                           zFract="0.47654508"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30795"
                           xFract="0.22195646"
                           y3="4.50254"
                           yFract="0.76407191"
                           z3="4.26289"
                           zFract="0.77277351"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20364"
                           xFract="0.54365121"
                           y3="5.66922"
                           yFract="0.96205514"
                           z3="5.40214"
                           zFract="0.97929589"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.14146"
                           xFract="0.70279736"
                           y3="1.56964"
                           yFract="0.26636472"
                           z3="1.50832"
                           zFract="0.27342712"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94373"
                           xFract="0.49954501"
                           y3="5.58856"
                           yFract="0.9483673"
                           z3="2.87273"
                           zFract="0.52076634"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.3110"
                           xFract="0.73156796"
                           y3="1.71732"
                           yFract="0.29142572"
                           z3="4.00958"
                           zFract="0.72685366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89748"
                           xFract="0.49169648"
                           y3="3.16076"
                           yFract="0.53637456"
                           z3="5.5157"
                           zFract="0.99988197"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.56389"
                           xFract="0.77448288"
                           y3="4.33997"
                           yFract="0.73648411"
                           z3="1.48627"
                           zFract="0.26942991"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70166"
                           xFract="0.45846622"
                           y3="3.23973"
                           yFract="0.54977561"
                           z3="2.73139"
                           zFract="0.49514433"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.64418"
                           xFract="0.78810793"
                           y3="4.21414"
                           yFract="0.71513101"
                           z3="4.08612"
                           zFract="0.74072877"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s10;s4s8s9s12;s11;s2s4s6s7s8s10s11s12s14;s9s11s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64818"
                           xFract="0.95848469"
                           y3="0.24944"
                           yFract="0.04232946"
                           z3="5.46069"
                           zFract="0.98990979"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71117"
                           xFract="0.29038208"
                           y3="1.25128"
                           yFract="0.21233968"
                           z3="1.28238"
                           zFract="0.23246889"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84973"
                           xFract="0.99268732"
                           y3="0.20144"
                           yFract="0.03418396"
                           z3="2.75654"
                           zFract="0.49970351"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60305"
                           xFract="0.27203433"
                           y3="1.43128"
                           yFract="0.24288531"
                           z3="4.22233"
                           zFract="0.76542082"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03374"
                           xFract="0.00572561"
                           y3="2.66978"
                           yFract="0.45305625"
                           z3="0.17631"
                           zFract="0.03196134"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3075"
                           xFract="0.2218801"
                           y3="4.65442"
                           yFract="0.78984564"
                           z3="1.24078"
                           zFract="0.22492767"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.27431"
                           xFract="0.04654985"
                           y3="2.68023"
                           yFract="0.4548296"
                           z3="2.6317"
                           zFract="0.47707261"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30686"
                           xFract="0.22177149"
                           y3="4.50683"
                           yFract="0.76479991"
                           z3="4.2606"
                           zFract="0.77235838"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20429"
                           xFract="0.54376152"
                           y3="5.67064"
                           yFract="0.96229611"
                           z3="5.39561"
                           zFract="0.97811214"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.15336"
                           xFract="0.70481677"
                           y3="1.57184"
                           yFract="0.26673806"
                           z3="1.50341"
                           zFract="0.27253704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94534"
                           xFract="0.49981823"
                           y3="5.58679"
                           yFract="0.94806693"
                           z3="2.87355"
                           zFract="0.52091499"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.31813"
                           xFract="0.7327779"
                           y3="1.71249"
                           yFract="0.29060608"
                           z3="4.01626"
                           zFract="0.72806461"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89455"
                           xFract="0.49119927"
                           y3="3.15895"
                           yFract="0.53606741"
                           z3="5.51352"
                           zFract="0.99948678"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.56163"
                           xFract="0.77409936"
                           y3="4.34277"
                           yFract="0.73695926"
                           z3="1.49006"
                           zFract="0.27011696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70375"
                           xFract="0.45882089"
                           y3="3.23979"
                           yFract="0.54978579"
                           z3="2.73973"
                           zFract="0.4966562"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.62701"
                           xFract="0.78519421"
                           y3="4.2146"
                           yFract="0.71520907"
                           z3="4.08369"
                           zFract="0.74028827"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s10;s4s8s9s12;s11;s2s4s6s7s8s10s11s12s14;s9s11s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.65244"
                           xFract="0.95920761"
                           y3="0.24662"
                           yFract="0.04185091"
                           z3="5.46577"
                           zFract="0.99083069"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71141"
                           xFract="0.29042281"
                           y3="1.25305"
                           yFract="0.21264004"
                           z3="1.27707"
                           zFract="0.23150629"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.85642"
                           xFract="0.9938226"
                           y3="0.20472"
                           yFract="0.03474057"
                           z3="2.74882"
                           zFract="0.49830403"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59503"
                           xFract="0.27067336"
                           y3="1.43416"
                           yFract="0.24337404"
                           z3="4.22431"
                           zFract="0.76577975"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03519"
                           xFract="0.00597167"
                           y3="2.66575"
                           yFract="0.45237237"
                           z3="0.17794"
                           zFract="0.03225683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.30908"
                           xFract="0.22214822"
                           y3="4.65587"
                           yFract="0.7900917"
                           z3="1.24089"
                           zFract="0.22494761"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.26841"
                           xFract="0.04554863"
                           y3="2.67502"
                           yFract="0.45394547"
                           z3="2.63499"
                           zFract="0.47766901"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30455"
                           xFract="0.22137949"
                           y3="4.51111"
                           yFract="0.76552622"
                           z3="4.2582"
                           zFract="0.77192331"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20459"
                           xFract="0.54381242"
                           y3="5.67283"
                           yFract="0.96266775"
                           z3="5.38946"
                           zFract="0.97699727"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.16528"
                           xFract="0.70683957"
                           y3="1.5739"
                           yFract="0.26708764"
                           z3="1.49837"
                           zFract="0.27162339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94745"
                           xFract="0.50017629"
                           y3="5.58679"
                           yFract="0.94806693"
                           z3="2.87406"
                           zFract="0.52100744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32449"
                           xFract="0.73385718"
                           y3="1.70735"
                           yFract="0.28973383"
                           z3="4.02306"
                           zFract="0.7292973"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89159"
                           xFract="0.49069696"
                           y3="3.1566"
                           yFract="0.53566862"
                           z3="5.5117"
                           zFract="0.99915685"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.55988"
                           xFract="0.77380239"
                           y3="4.3454"
                           yFract="0.73740557"
                           z3="1.49353"
                           zFract="0.270746"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7061"
                           xFract="0.45921968"
                           y3="3.23841"
                           yFract="0.54955161"
                           z3="2.74787"
                           zFract="0.49813182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.61066"
                           xFract="0.78241965"
                           y3="4.2150"
                           yFract="0.71527695"
                           z3="4.08113"
                           zFract="0.73982419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s10;s4s8s9s12;s11;s2s4s6s7s8s10s11s12s14;s9s11s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.65693"
                           xFract="0.95996955"
                           y3="0.24303"
                           yFract="0.0412417"
                           z3="5.47102"
                           zFract="0.99178241"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71201"
                           xFract="0.29052463"
                           y3="1.25484"
                           yFract="0.2129438"
                           z3="1.2719"
                           zFract="0.23056908"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86294"
                           xFract="0.99492903"
                           y3="0.20748"
                           yFract="0.03520894"
                           z3="2.74131"
                           zFract="0.49694262"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5877"
                           xFract="0.26942947"
                           y3="1.43658"
                           yFract="0.24378471"
                           z3="4.22617"
                           zFract="0.76611693"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03679"
                           xFract="0.00624319"
                           y3="2.66292"
                           yFract="0.45189212"
                           z3="0.17891"
                           zFract="0.03243267"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31034"
                           xFract="0.22236204"
                           y3="4.65684"
                           yFract="0.7902563"
                           z3="1.24122"
                           zFract="0.22500743"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2620"
                           xFract="0.04446087"
                           y3="2.67095"
                           yFract="0.4532548"
                           z3="2.63863"
                           zFract="0.47832887"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30098"
                           xFract="0.22077367"
                           y3="4.51538"
                           yFract="0.76625083"
                           z3="4.2557"
                           zFract="0.77147011"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20451"
                           xFract="0.54379885"
                           y3="5.67579"
                           yFract="0.96317005"
                           z3="5.38375"
                           zFract="0.97596217"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.1771"
                           xFract="0.7088454"
                           y3="1.57582"
                           yFract="0.26741346"
                           z3="1.49324"
                           zFract="0.27069343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95001"
                           xFract="0.50061071"
                           y3="5.58864"
                           yFract="0.94838087"
                           z3="2.87422"
                           zFract="0.52103645"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33008"
                           xFract="0.7348058"
                           y3="1.70188"
                           yFract="0.28880558"
                           z3="4.02994"
                           zFract="0.73054451"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88859"
                           xFract="0.49018787"
                           y3="3.1537"
                           yFract="0.53517649"
                           z3="5.51026"
                           zFract="0.99889581"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.55864"
                           xFract="0.77359196"
                           y3="4.34785"
                           yFract="0.73782133"
                           z3="1.49666"
                           zFract="0.2713134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70868"
                           xFract="0.4596575"
                           y3="3.23555"
                           yFract="0.54906627"
                           z3="2.75577"
                           zFract="0.49956392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.59528"
                           xFract="0.7798097"
                           y3="4.21533"
                           yFract="0.71533295"
                           z3="4.07846"
                           zFract="0.73934017"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s10;s4s8s9s12;s11;s2s4s6s7s8s10s11s12s14;s9s11s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.66163"
                           xFract="0.96076713"
                           y3="0.23861"
                           yFract="0.04049163"
                           z3="5.47644"
                           zFract="0.99276494"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71303"
                           xFract="0.29069772"
                           y3="1.25666"
                           yFract="0.21325265"
                           z3="1.26692"
                           zFract="0.22966631"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86926"
                           xFract="0.99600152"
                           y3="0.20969"
                           yFract="0.03558397"
                           z3="2.73405"
                           zFract="0.49562654"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58111"
                           xFract="0.26831116"
                           y3="1.43851"
                           yFract="0.24411223"
                           z3="4.22787"
                           zFract="0.76642511"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03853"
                           xFract="0.00653846"
                           y3="2.66138"
                           yFract="0.45163079"
                           z3="0.17921"
                           zFract="0.03248705"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31131"
                           xFract="0.22252665"
                           y3="4.65728"
                           yFract="0.79033097"
                           z3="1.24178"
                           zFract="0.22510895"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.25511"
                           xFract="0.04329165"
                           y3="2.66811"
                           yFract="0.45277286"
                           z3="2.6426"
                           zFract="0.47904855"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.29614"
                           xFract="0.21995233"
                           y3="4.51962"
                           yFract="0.76697035"
                           z3="4.25309"
                           zFract="0.77099697"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20405"
                           xFract="0.54372079"
                           y3="5.67955"
                           yFract="0.96380812"
                           z3="5.37853"
                           zFract="0.97501589"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.18871"
                           xFract="0.71081559"
                           y3="1.5776"
                           yFract="0.26771552"
                           z3="1.48804"
                           zFract="0.26975078"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95298"
                           xFract="0.50111472"
                           y3="5.59238"
                           yFract="0.94901555"
                           z3="2.8740"
                           zFract="0.52099657"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33489"
                           xFract="0.73562204"
                           y3="1.69607"
                           yFract="0.28781964"
                           z3="4.0369"
                           zFract="0.73180621"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88554"
                           xFract="0.48967029"
                           y3="3.15029"
                           yFract="0.53459782"
                           z3="5.50923"
                           zFract="0.99870909"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.55789"
                           xFract="0.77346469"
                           y3="4.35009"
                           yFract="0.73820145"
                           z3="1.4994"
                           zFract="0.27181011"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71144"
                           xFract="0.46012587"
                           y3="3.23118"
                           yFract="0.54832469"
                           z3="2.7634"
                           zFract="0.50094708"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.58095"
                           xFract="0.77737793"
                           y3="4.21556"
                           yFract="0.71537198"
                           z3="4.07571"
                           zFract="0.73884166"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s10;s4s8s9s12;s11;s2s4s6s7s8s10s11s12s14;s9s11s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.66653"
                           xFract="0.96159865"
                           y3="0.23332"
                           yFract="0.03959393"
                           z3="5.48201"
                           zFract="0.99377467"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71453"
                           xFract="0.29095226"
                           y3="1.25854"
                           yFract="0.21357169"
                           z3="1.26215"
                           zFract="0.22880161"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87538"
                           xFract="0.99704007"
                           y3="0.21132"
                           yFract="0.03586058"
                           z3="2.72706"
                           zFract="0.49435939"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57526"
                           xFract="0.26731843"
                           y3="1.43993"
                           yFract="0.2443532"
                           z3="4.2294"
                           zFract="0.76670246"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04043"
                           xFract="0.00686089"
                           y3="2.66123"
                           yFract="0.45160533"
                           z3="0.17883"
                           zFract="0.03241817"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31205"
                           xFract="0.22265222"
                           y3="4.65713"
                           yFract="0.79030552"
                           z3="1.2426"
                           zFract="0.2252576"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2478"
                           xFract="0.04205116"
                           y3="2.66656"
                           yFract="0.45250982"
                           z3="2.6469"
                           zFract="0.47982805"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.29005"
                           xFract="0.21891887"
                           y3="4.52382"
                           yFract="0.76768308"
                           z3="4.25036"
                           zFract="0.77050208"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20317"
                           xFract="0.54357145"
                           y3="5.6841"
                           yFract="0.96458024"
                           z3="5.37383"
                           zFract="0.97416388"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.20003"
                           xFract="0.71273657"
                           y3="1.57923"
                           yFract="0.26799213"
                           z3="1.48279"
                           zFract="0.26879906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95629"
                           xFract="0.50167642"
                           y3="5.59803"
                           yFract="0.94997434"
                           z3="2.87334"
                           zFract="0.52087692"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.3389"
                           xFract="0.73630253"
                           y3="1.68991"
                           yFract="0.2867743"
                           z3="4.0439"
                           zFract="0.73307516"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88243"
                           xFract="0.48914253"
                           y3="3.14638"
                           yFract="0.53393431"
                           z3="5.50861"
                           zFract="0.9985967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.55763"
                           xFract="0.77342057"
                           y3="4.3521"
                           yFract="0.73854254"
                           z3="1.50172"
                           zFract="0.27223068"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71433"
                           xFract="0.4606163"
                           y3="3.2253"
                           yFract="0.54732687"
                           z3="2.77074"
                           zFract="0.50227767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.56777"
                           xFract="0.77514131"
                           y3="4.21568"
                           yFract="0.71539235"
                           z3="4.0729"
                           zFract="0.73833226"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s10;s4s8s9s12;s11;s2s4s6s7s8s10s11s12s14;s9s11s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.67159"
                           xFract="0.96245732"
                           y3="0.22716"
                           yFract="0.03854859"
                           z3="5.48773"
                           zFract="0.99481158"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71655"
                           xFract="0.29129505"
                           y3="1.2605"
                           yFract="0.21390429"
                           z3="1.25765"
                           zFract="0.22798585"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.88128"
                           xFract="0.99804129"
                           y3="0.21234"
                           yFract="0.03603367"
                           z3="2.72035"
                           zFract="0.49314301"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57018"
                           xFract="0.26645636"
                           y3="1.44082"
                           yFract="0.24450423"
                           z3="4.23073"
                           zFract="0.76694357"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04248"
                           xFract="0.00720877"
                           y3="2.66253"
                           yFract="0.45182594"
                           z3="0.17776"
                           zFract="0.0322242"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31263"
                           xFract="0.22275065"
                           y3="4.65634"
                           yFract="0.79017146"
                           z3="1.24368"
                           zFract="0.22545338"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24009"
                           xFract="0.04074279"
                           y3="2.66634"
                           yFract="0.45247249"
                           z3="2.65151"
                           zFract="0.48066375"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28273"
                           xFract="0.21767668"
                           y3="4.52795"
                           yFract="0.76838393"
                           z3="4.2475"
                           zFract="0.76998362"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20187"
                           xFract="0.54335085"
                           y3="5.68944"
                           yFract="0.96548643"
                           z3="5.3697"
                           zFract="0.97341519"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.21096"
                           xFract="0.71459137"
                           y3="1.5807"
                           yFract="0.26824158"
                           z3="1.47752"
                           zFract="0.26784372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95991"
                           xFract="0.50229072"
                           y3="5.6056"
                           yFract="0.95125895"
                           z3="2.87223"
                           zFract="0.5206757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34212"
                           xFract="0.73684896"
                           y3="1.68337"
                           yFract="0.28566448"
                           z3="4.05095"
                           zFract="0.73435318"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87924"
                           xFract="0.48860119"
                           y3="3.14201"
                           yFract="0.53319273"
                           z3="5.50842"
                           zFract="0.99856225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.55782"
                           xFract="0.77345281"
                           y3="4.35388"
                           yFract="0.73884461"
                           z3="1.5036"
                           zFract="0.27257148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71731"
                           xFract="0.461122"
                           y3="3.2179"
                           yFract="0.5460711"
                           z3="2.77776"
                           zFract="0.50355025"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.55582"
                           xFract="0.77311342"
                           y3="4.21569"
                           yFract="0.71539404"
                           z3="4.07006"
                           zFract="0.73781743"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s10;s4s8s9s12;s11;s2s4s6s7s8s10s11s12s14;s9s11s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.6768"
                           xFract="0.96334145"
                           y3="0.2201"
                           yFract="0.03735052"
                           z3="5.49358"
                           zFract="0.99587207"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7191"
                           xFract="0.29172778"
                           y3="1.26256"
                           yFract="0.21425387"
                           z3="1.25345"
                           zFract="0.22722448"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.88694"
                           xFract="0.99900178"
                           y3="0.21276"
                           yFract="0.03610494"
                           z3="2.71395"
                           zFract="0.49198282"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56586"
                           xFract="0.26572327"
                           y3="1.44115"
                           yFract="0.24456023"
                           z3="4.23185"
                           zFract="0.7671466"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04472"
                           xFract="0.00758889"
                           y3="2.66535"
                           yFract="0.45230449"
                           z3="0.17598"
                           zFract="0.03190152"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31311"
                           xFract="0.2228321"
                           y3="4.65486"
                           yFract="0.7899203"
                           z3="1.24506"
                           zFract="0.22570354"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23202"
                           xFract="0.03937332"
                           y3="2.66751"
                           yFract="0.45267104"
                           z3="2.65641"
                           zFract="0.48155202"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.27423"
                           xFract="0.21623425"
                           y3="4.5320"
                           yFract="0.76907121"
                           z3="4.24447"
                           zFract="0.76943434"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20012"
                           xFract="0.54305387"
                           y3="5.69556"
                           yFract="0.96652498"
                           z3="5.36619"
                           zFract="0.9727789"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.22143"
                           xFract="0.71636811"
                           y3="1.5820"
                           yFract="0.26846219"
                           z3="1.47223"
                           zFract="0.26688475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96379"
                           xFract="0.50294915"
                           y3="5.61507"
                           yFract="0.95286599"
                           z3="2.87061"
                           zFract="0.52038203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34456"
                           xFract="0.73726302"
                           y3="1.67645"
                           yFract="0.28449017"
                           z3="4.05804"
                           zFract="0.73563845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87596"
                           xFract="0.48804458"
                           y3="3.13721"
                           yFract="0.53237818"
                           z3="5.50867"
                           zFract="0.99860757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.55843"
                           xFract="0.77355633"
                           y3="4.35541"
                           yFract="0.73910424"
                           z3="1.50501"
                           zFract="0.27282709"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72035"
                           xFract="0.46163788"
                           y3="3.20901"
                           yFract="0.54456249"
                           z3="2.78444"
                           zFract="0.5047612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.54517"
                           xFract="0.77130613"
                           y3="4.21558"
                           yFract="0.71537538"
                           z3="4.06722"
                           zFract="0.7373026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s10;s4s8s9s12;s11;s2s4s6s7s8s10s11s12s14;s9s11s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.68213"
                           xFract="0.96424594"
                           y3="0.21216"
                           yFract="0.03600312"
                           z3="5.49955"
                           zFract="0.99695431"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7222"
                           xFract="0.29225385"
                           y3="1.26475"
                           yFract="0.21462551"
                           z3="1.24961"
                           zFract="0.22652837"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.89235"
                           xFract="0.99991985"
                           y3="0.21258"
                           yFract="0.03607439"
                           z3="2.70787"
                           zFract="0.49088065"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56229"
                           xFract="0.26511744"
                           y3="1.4409"
                           yFract="0.24451781"
                           z3="4.2327"
                           zFract="0.76730069"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04715"
                           xFract="0.00800126"
                           y3="2.66974"
                           yFract="0.45304946"
                           z3="0.17349"
                           zFract="0.03145014"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31358"
                           xFract="0.22291186"
                           y3="4.65262"
                           yFract="0.78954018"
                           z3="1.24677"
                           zFract="0.22601353"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22364"
                           xFract="0.03795125"
                           y3="2.67009"
                           yFract="0.45310886"
                           z3="2.66161"
                           zFract="0.48249467"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26462"
                           xFract="0.21460345"
                           y3="4.53594"
                           yFract="0.76973982"
                           z3="4.24123"
                           zFract="0.768847"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1979"
                           xFract="0.54267714"
                           y3="5.70242"
                           yFract="0.96768911"
                           z3="5.36332"
                           zFract="0.97225863"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.23138"
                           xFract="0.71805661"
                           y3="1.58311"
                           yFract="0.26865056"
                           z3="1.46695"
                           zFract="0.2659276"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96787"
                           xFract="0.50364152"
                           y3="5.62641"
                           yFract="0.95479037"
                           z3="2.86848"
                           zFract="0.51999591"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34623"
                           xFract="0.73754642"
                           y3="1.66912"
                           yFract="0.28324628"
                           z3="4.06515"
                           zFract="0.73692735"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87258"
                           xFract="0.487471"
                           y3="3.13203"
                           yFract="0.53149914"
                           z3="5.50935"
                           zFract="0.99873084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.55941"
                           xFract="0.77372263"
                           y3="4.35667"
                           yFract="0.73931806"
                           z3="1.50592"
                           zFract="0.27299205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72339"
                           xFract="0.46215376"
                           y3="3.19867"
                           yFract="0.54280781"
                           z3="2.79075"
                           zFract="0.50590507"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.53587"
                           xFract="0.76972794"
                           y3="4.21536"
                           yFract="0.71533804"
                           z3="4.06441"
                           zFract="0.7367932"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s8;s2s3;s6s8s9;s1s3s10;s4s8s9s12;s11;s2s4s6s7s8s10s11s12s14;s9s11s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.68754"
                           xFract="0.965164"
                           y3="0.20336"
                           yFract="0.03450978"
                           z3="5.50563"
                           zFract="0.99805648"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.72582"
                           xFract="0.29286815"
                           y3="1.26709"
                           yFract="0.2150226"
                           z3="1.24617"
                           zFract="0.22590476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00466"
                           xFract="0.00079079"
                           y3="0.2118"
                           yFract="0.03594203"
                           z3="2.70214"
                           zFract="0.48984192"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55947"
                           xFract="0.2646389"
                           y3="1.44003"
                           yFract="0.24437017"
                           z3="4.23329"
                           zFract="0.76740764"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04978"
                           xFract="0.00844757"
                           y3="2.67574"
                           yFract="0.45406765"
                           z3="0.17026"
                           zFract="0.03086461"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31411"
                           xFract="0.2230018"
                           y3="4.64957"
                           yFract="0.7890226"
                           z3="1.24882"
                           zFract="0.22638515"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2150"
                           xFract="0.03648506"
                           y3="2.67413"
                           yFract="0.45379444"
                           z3="2.66708"
                           zFract="0.48348627"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.25399"
                           xFract="0.21279956"
                           y3="4.53975"
                           yFract="0.77038637"
                           z3="4.23776"
                           zFract="0.76821796"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19521"
                           xFract="0.54222066"
                           y3="5.70995"
                           yFract="0.96896694"
                           z3="5.36114"
                           zFract="0.97186344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.24074"
                           xFract="0.71964498"
                           y3="1.58404"
                           yFract="0.26880838"
                           z3="1.46167"
                           zFract="0.26497044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97211"
                           xFract="0.50436104"
                           y3="5.63956"
                           yFract="0.9570219"
                           z3="2.8658"
                           zFract="0.51951008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34713"
                           xFract="0.73769915"
                           y3="1.66138"
                           yFract="0.28193282"
                           z3="4.0723"
                           zFract="0.73822349"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8691"
                           xFract="0.48688045"
                           y3="3.12653"
                           yFract="0.5305658"
                           z3="5.51047"
                           zFract="0.99893388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.56073"
                           xFract="0.77394663"
                           y3="4.35766"
                           yFract="0.73948607"
                           z3="1.5063"
                           zFract="0.27306094"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72639"
                           xFract="0.46266285"
                           y3="3.18694"
                           yFract="0.54081726"
                           z3="2.79667"
                           zFract="0.50697824"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.52796"
                           xFract="0.76838563"
                           y3="4.21503"
                           yFract="0.71528204"
                           z3="4.06167"
                           zFract="0.7362965"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
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               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="5.69301"
                           xFract="0.96609225"
                           y3="0.19376"
                           yFract="0.03288068"
                           z3="5.5118"
                           zFract="0.99917498"/>
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                           id="a2"
                           x3="1.72993"
                           xFract="0.29356561"
                           y3="1.26962"
                           yFract="0.21545194"
                           z3="1.24318"
                           zFract="0.22536274"/>
                     <atom elementType="Cu"
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                           x3="0.0095"
                           xFract="0.00161213"
                           y3="0.21046"
                           yFract="0.03571464"
                           z3="2.69678"
                           zFract="0.48887026"/>
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                           xFract="0.26428253"
                           y3="1.43853"
                           yFract="0.24411562"
                           z3="4.23356"
                           zFract="0.76745659"/>
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                           x3="0.05263"
                           xFract="0.0089312"
                           y3="2.68337"
                           yFract="0.45536245"
                           z3="0.16628"
                           zFract="0.03014311"/>
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                           x3="1.3148"
                           xFract="0.22311889"
                           y3="4.64567"
                           yFract="0.78836078"
                           z3="1.25126"
                           zFract="0.22682748"/>
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                           id="a7"
                           x3="0.20614"
                           xFract="0.03498154"
                           y3="2.6796"
                           yFract="0.45472269"
                           z3="2.67282"
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                           xFract="0.21084294"
                           y3="4.54338"
                           yFract="0.77100237"
                           z3="4.23401"
                           zFract="0.76753816"/>
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                           xFract="0.54168102"
                           y3="5.7181"
                           yFract="0.97034997"
                           z3="5.35966"
                           zFract="0.97159515"/>
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                           x3="4.24948"
                           xFract="0.72112814"
                           y3="1.58477"
                           yFract="0.26893226"
                           z3="1.45641"
                           zFract="0.26401691"/>
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                           x3="2.97647"
                           xFract="0.50510092"
                           y3="5.65443"
                           yFract="0.9595453"
                           z3="2.86258"
                           zFract="0.51892636"/>
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                           x3="4.34732"
                           xFract="0.73773139"
                           y3="1.65322"
                           yFract="0.28054808"
                           z3="4.07946"
                           zFract="0.73952145"/>
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                           id="a13"
                           x3="2.86552"
                           xFract="0.48627293"
                           y3="3.12078"
                           yFract="0.52959004"
                           z3="5.5120"
                           zFract="0.99921123"/>
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                           id="a14"
                           x3="4.5623"
                           xFract="0.77421306"
                           y3="4.35836"
                           yFract="0.73960485"
                           z3="1.50614"
                           zFract="0.27303193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72933"
                           xFract="0.46316177"
                           y3="3.17392"
                           yFract="0.53860779"
                           z3="2.80217"
                           zFract="0.50797528"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.52146"
                           xFract="0.76728259"
                           y3="4.21461"
                           yFract="0.71521077"
                           z3="4.05904"
                           zFract="0.73581973"/>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s2s3s4s5s6;s7;s8;s2;s6s8s9;s1s10;s4s8s9s12;s11;s2s4s6s7s8s10s11s12s14;s9s11s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
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                           x3="5.69847"
                           xFract="0.9670188"
                           y3="0.18343"
                           yFract="0.0311277"
                           z3="0.0017"
                           zFract="0.00030817"/>
                     <atom elementType="Cu"
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                           x3="1.73446"
                           xFract="0.29433434"
                           y3="1.27236"
                           yFract="0.21591691"
                           z3="1.24071"
                           zFract="0.22491498"/>
                     <atom elementType="Cu"
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                           x3="0.0140"
                           xFract="0.00237577"
                           y3="0.20859"
                           yFract="0.0353973"
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                           zFract="0.76744752"/>
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                           xFract="0.00945557"
                           y3="2.6926"
                           yFract="0.45692876"
                           z3="0.16155"
                           zFract="0.02928566"/>
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                           x3="1.31571"
                           xFract="0.22327332"
                           y3="4.64087"
                           yFract="0.78754623"
                           z3="1.25411"
                           zFract="0.22734412"/>
                     <atom elementType="Cu"
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                           x3="0.19712"
                           xFract="0.03345086"
                           y3="2.68651"
                           yFract="0.4558953"
                           z3="2.67881"
                           zFract="0.48561267"/>
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                           xFract="0.20876414"
                           y3="4.54678"
                           yFract="0.77157935"
                           z3="4.22994"
                           zFract="0.76680036"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18837"
                           xFract="0.54105992"
                           y3="5.72675"
                           yFract="0.97181786"
                           z3="5.35892"
                           zFract="0.971461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.25754"
                           xFract="0.7224959"
                           y3="1.5853"
                           yFract="0.2690222"
                           z3="1.45118"
                           zFract="0.26306882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98091"
                           xFract="0.50585438"
                           y3="5.6709"
                           yFract="0.96234023"
                           z3="2.85882"
                           zFract="0.51824475"/>
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                           id="a12"
                           x3="4.34682"
                           xFract="0.73764654"
                           y3="1.64466"
                           yFract="0.27909547"
                           z3="4.08663"
                           zFract="0.74082123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.86185"
                           xFract="0.48565014"
                           y3="3.11486"
                           yFract="0.52858543"
                           z3="5.51393"
                           zFract="0.9995611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.56407"
                           xFract="0.77451342"
                           y3="4.35875"
                           yFract="0.73967104"
                           z3="1.50542"
                           zFract="0.27290141"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73217"
                           xFract="0.46364371"
                           y3="3.15971"
                           yFract="0.53619638"
                           z3="2.80723"
                           zFract="0.50889255"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51638"
                           xFract="0.76642053"
                           y3="4.21414"
                           yFract="0.71513101"
                           z3="4.05654"
                           zFract="0.73536653"/>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s2s3s4s5s6;s7;s8;s1s2;s6s8s9;s10;s4s8s9s12;s11;s2s4s6s7s8s10s11s12s14;s9s11s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s2s3s4s5s6;s7;s8;s1s2;s6s8s9;s10;s4s8s9s12;s11;s2s4s6s7s8s10s11s12s14;s9s11s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70917"
                           xFract="0.96883457"
                           y3="0.16104"
                           yFract="0.02732816"
                           z3="0.01429"
                           zFract="0.00259048"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.74436"
                           xFract="0.29601435"
                           y3="1.27855"
                           yFract="0.21696734"
                           z3="1.23751"
                           zFract="0.22433489"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02186"
                           xFract="0.0037096"
                           y3="0.20355"
                           yFract="0.03454202"
                           z3="2.68323"
                           zFract="0.48641393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5550"
                           xFract="0.26388035"
                           y3="1.43009"
                           yFract="0.24268337"
                           z3="4.23232"
                           zFract="0.7672318"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06256"
                           xFract="0.01061631"
                           y3="2.71561"
                           yFract="0.46083351"
                           z3="0.14989"
                           zFract="0.02717195"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31862"
                           xFract="0.22376714"
                           y3="4.62848"
                           yFract="0.78544367"
                           z3="1.26117"
                           zFract="0.22862395"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17887"
                           xFract="0.03035388"
                           y3="2.70438"
                           yFract="0.4589278"
                           z3="2.69145"
                           zFract="0.48790404"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.20428"
                           xFract="0.20436387"
                           y3="4.55271"
                           yFract="0.77258565"
                           z3="4.22077"
                           zFract="0.76513802"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17959"
                           xFract="0.53956998"
                           y3="5.74505"
                           yFract="0.97492333"
                           z3="5.35967"
                           zFract="0.97159696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.27156"
                           xFract="0.72487507"
                           y3="1.58576"
                           yFract="0.26910026"
                           z3="1.44085"
                           zFract="0.26119621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98987"
                           xFract="0.50737488"
                           y3="5.7079"
                           yFract="0.96861905"
                           z3="2.84973"
                           zFract="0.51659692"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34405"
                           xFract="0.73717648"
                           y3="1.6265"
                           yFract="0.27601375"
                           z3="4.10084"
                           zFract="0.7433972"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85436"
                           xFract="0.4843791"
                           y3="3.1029"
                           yFract="0.52655584"
                           z3="0.00243"
                           zFract="0.00044051"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.56784"
                           xFract="0.77515318"
                           y3="4.35858"
                           yFract="0.73964219"
                           z3="1.50229"
                           zFract="0.27233401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7374"
                           xFract="0.46453123"
                           y3="3.1283"
                           yFract="0.53086617"
                           z3="2.81591"
                           zFract="0.51046606"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51037"
                           xFract="0.76540064"
                           y3="4.21317"
                           yFract="0.71496641"
                           z3="4.05212"
                           zFract="0.73456528"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s2s3s4s5s6;s7;s8;s1s2;s6s8s9;s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71429"
                           xFract="0.96970342"
                           y3="0.14928"
                           yFract="0.02533251"
                           z3="0.02056"
                           zFract="0.0037271"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.74947"
                           xFract="0.29688151"
                           y3="1.28201"
                           yFract="0.2175545"
                           z3="1.23688"
                           zFract="0.22422068"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02511"
                           xFract="0.00426112"
                           y3="0.20052"
                           yFract="0.03402784"
                           z3="2.67964"
                           zFract="0.48576313"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55531"
                           xFract="0.26393295"
                           y3="1.42599"
                           yFract="0.24198761"
                           z3="4.23117"
                           zFract="0.76702333"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06629"
                           xFract="0.01124928"
                           y3="2.72913"
                           yFract="0.46312783"
                           z3="0.1430"
                           zFract="0.02592293"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32077"
                           xFract="0.22413199"
                           y3="4.62093"
                           yFract="0.78416245"
                           z3="1.26542"
                           zFract="0.22939439"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16981"
                           xFract="0.02881641"
                           y3="2.71512"
                           yFract="0.46075036"
                           z3="2.69802"
                           zFract="0.48909505"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.1911"
                           xFract="0.20212725"
                           y3="4.55514"
                           yFract="0.77299802"
                           z3="4.21562"
                           zFract="0.76420444"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17454"
                           xFract="0.538713"
                           y3="5.75436"
                           yFract="0.97650322"
                           z3="5.36117"
                           zFract="0.97186888"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.27748"
                           xFract="0.72587968"
                           y3="1.58573"
                           yFract="0.26909517"
                           z3="1.43578"
                           zFract="0.26027712"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.99432"
                           xFract="0.50813003"
                           y3="5.72797"
                           yFract="0.97202489"
                           z3="2.84449"
                           zFract="0.51564702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34194"
                           xFract="0.73681841"
                           y3="1.61705"
                           yFract="0.27441011"
                           z3="4.10782"
                           zFract="0.74466253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85061"
                           xFract="0.48374274"
                           y3="3.09709"
                           yFract="0.52556989"
                           z3="0.00524"
                           zFract="0.0009499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.56963"
                           xFract="0.77545694"
                           y3="4.35802"
                           yFract="0.73954716"
                           z3="1.4999"
                           zFract="0.27190075"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73976"
                           xFract="0.46493172"
                           y3="3.11146"
                           yFract="0.52800845"
                           z3="2.81947"
                           zFract="0.51111141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.5093"
                           xFract="0.76521907"
                           y3="4.21279"
                           yFract="0.71490192"
                           z3="4.05028"
                           zFract="0.73423173"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s2s3s4s5s6;s7;s8;s1s2;s6s8s9;s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71918"
                           xFract="0.97053325"
                           y3="0.1374"
                           yFract="0.0233165"
                           z3="0.02675"
                           zFract="0.00484922"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75446"
                           xFract="0.2977283"
                           y3="1.28573"
                           yFract="0.21818577"
                           z3="1.23695"
                           zFract="0.22423337"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02785"
                           xFract="0.00472609"
                           y3="0.19729"
                           yFract="0.03347971"
                           z3="2.67655"
                           zFract="0.48520298"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55603"
                           xFract="0.26405514"
                           y3="1.42129"
                           yFract="0.24119003"
                           z3="4.22966"
                           zFract="0.7667496"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07018"
                           xFract="0.0119094"
                           y3="2.74375"
                           yFract="0.46560881"
                           z3="0.13549"
                           zFract="0.02456153"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3235"
                           xFract="0.22459527"
                           y3="4.61252"
                           yFract="0.78273529"
                           z3="1.27016"
                           zFract="0.23025365"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16092"
                           xFract="0.0273078"
                           y3="2.72685"
                           yFract="0.46274092"
                           z3="2.70469"
                           zFract="0.49030418"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.17813"
                           xFract="0.19992627"
                           y3="4.55713"
                           yFract="0.77333572"
                           z3="4.21011"
                           zFract="0.76320559"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1691"
                           xFract="0.53778984"
                           y3="5.76349"
                           yFract="0.97805257"
                           z3="5.36338"
                           zFract="0.97226951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.2827"
                           xFract="0.72676551"
                           y3="1.58554"
                           yFract="0.26906292"
                           z3="1.43079"
                           zFract="0.25937254"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.99871"
                           xFract="0.50887501"
                           y3="5.74872"
                           yFract="0.97554613"
                           z3="2.83885"
                           zFract="0.5146246"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33951"
                           xFract="0.73640605"
                           y3="1.60747"
                           yFract="0.2727844"
                           z3="4.11465"
                           zFract="0.74590067"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84694"
                           xFract="0.48311994"
                           y3="3.09155"
                           yFract="0.52462977"
                           z3="0.00823"
                           zFract="0.00149193"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.57123"
                           xFract="0.77572846"
                           y3="4.35715"
                           yFract="0.73939952"
                           z3="1.4970"
                           zFract="0.27137504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74193"
                           xFract="0.46529996"
                           y3="3.09414"
                           yFract="0.52506928"
                           z3="2.82248"
                           zFract="0.51165706"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.5094"
                           xFract="0.76523604"
                           y3="4.21255"
                           yFract="0.71486119"
                           z3="4.04874"
                           zFract="0.73395256"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s2s3s4s5s6;s7;s8;s1s2;s6s8s9;s10;s2s6s10;s11s13;s2s4s6s7s8s10s11s12s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.220">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72377"
                           xFract="0.97131216"
                           y3="0.1256"
                           yFract="0.02131407"
                           z3="0.03282"
                           zFract="0.00594959"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75914"
                           xFract="0.29852249"
                           y3="1.28969"
                           yFract="0.21885778"
                           z3="1.23772"
                           zFract="0.22437295"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03003"
                           xFract="0.00509603"
                           y3="0.19395"
                           yFract="0.03291292"
                           z3="2.67396"
                           zFract="0.48473347"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55705"
                           xFract="0.26422823"
                           y3="1.41606"
                           yFract="0.24030251"
                           z3="4.22781"
                           zFract="0.76641423"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0742"
                           xFract="0.01259159"
                           y3="2.75923"
                           yFract="0.46823574"
                           z3="0.12741"
                           zFract="0.02309679"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32685"
                           xFract="0.22516375"
                           y3="4.60335"
                           yFract="0.78117916"
                           z3="1.27539"
                           zFract="0.23120174"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1523"
                           xFract="0.025845"
                           y3="2.73936"
                           yFract="0.46486384"
                           z3="2.71138"
                           zFract="0.49151694"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.16566"
                           xFract="0.19781014"
                           y3="4.55865"
                           yFract="0.77359366"
                           z3="4.20425"
                           zFract="0.76214329"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16333"
                           xFract="0.53681069"
                           y3="5.77224"
                           yFract="0.97953742"
                           z3="5.36628"
                           zFract="0.97279522"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.28725"
                           xFract="0.72753763"
                           y3="1.58524"
                           yFract="0.26901201"
                           z3="1.42591"
                           zFract="0.2584879"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.00302"
                           xFract="0.5096064"
                           y3="5.76983"
                           yFract="0.97912845"
                           z3="2.83288"
                           zFract="0.51354237"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33686"
                           xFract="0.73595635"
                           y3="1.59791"
                           yFract="0.27116209"
                           z3="4.12129"
                           zFract="0.74710437"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84338"
                           xFract="0.48251582"
                           y3="3.0864"
                           yFract="0.52375582"
                           z3="0.01129"
                           zFract="0.00204664"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.5725"
                           xFract="0.77594398"
                           y3="4.35598"
                           yFract="0.73920097"
                           z3="1.49363"
                           zFract="0.27076413"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74392"
                           xFract="0.46563766"
                           y3="3.07658"
                           yFract="0.52208939"
                           z3="2.82492"
                           zFract="0.51209938"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.5105"
                           xFract="0.7654227"
                           y3="4.21251"
                           yFract="0.7148544"
                           z3="4.04751"
                           zFract="0.73372958"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s2s3s4s5s6;s7;s8;s1s2;s6s8s9;;s2s6s10;s11s13;s2s4s6s7s8s10s12s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72801"
                           xFract="0.97203168"
                           y3="0.11407"
                           yFract="0.01935745"
                           z3="0.03872"
                           zFract="0.00701913"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76332"
                           xFract="0.29923183"
                           y3="1.29389"
                           yFract="0.21957051"
                           z3="1.23919"
                           zFract="0.22463944"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03161"
                           xFract="0.00536415"
                           y3="0.19062"
                           yFract="0.03234783"
                           z3="2.67186"
                           zFract="0.48435278"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55826"
                           xFract="0.26443356"
                           y3="1.41036"
                           yFract="0.23933523"
                           z3="4.22564"
                           zFract="0.76602085"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07829"
                           xFract="0.01328565"
                           y3="2.77532"
                           yFract="0.47096618"
                           z3="0.11887"
                           zFract="0.02154866"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33087"
                           xFract="0.22584594"
                           y3="4.59352"
                           yFract="0.77951103"
                           z3="1.28111"
                           zFract="0.23223866"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14404"
                           xFract="0.0244433"
                           y3="2.75241"
                           yFract="0.4670784"
                           z3="2.71803"
                           zFract="0.49272244"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.15398"
                           xFract="0.19582807"
                           y3="4.55966"
                           yFract="0.77376506"
                           z3="4.19806"
                           zFract="0.76102117"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15729"
                           xFract="0.53578571"
                           y3="5.78038"
                           yFract="0.98091876"
                           z3="5.36982"
                           zFract="0.97343695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.29118"
                           xFract="0.72820454"
                           y3="1.58485"
                           yFract="0.26894583"
                           z3="1.42113"
                           zFract="0.25762138"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.00724"
                           xFract="0.51032253"
                           y3="5.79094"
                           yFract="0.98271077"
                           z3="2.82668"
                           zFract="0.51241843"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33414"
                           xFract="0.73549477"
                           y3="1.58849"
                           yFract="0.26956353"
                           z3="4.12771"
                           zFract="0.74826818"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84002"
                           xFract="0.48194563"
                           y3="3.08175"
                           yFract="0.52296673"
                           z3="0.01434"
                           zFract="0.00259954"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.57334"
                           xFract="0.77608652"
                           y3="4.35454"
                           yFract="0.73895661"
                           z3="1.48985"
                           zFract="0.27007889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74574"
                           xFract="0.46594651"
                           y3="3.05903"
                           yFract="0.51911119"
                           z3="2.8268"
                           zFract="0.51244019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51244"
                           xFract="0.76575192"
                           y3="4.21275"
                           yFract="0.71489513"
                           z3="4.04663"
                           zFract="0.73357006"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s2s3s4s5s6;s7;s8;s1s2;s6s8s9;;s2s6s10;s11s13;s2s4s6s7s8s10s12s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73185"
                           xFract="0.97268332"
                           y3="0.10303"
                           yFract="0.01748398"
                           z3="0.04441"
                           zFract="0.00805061"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76681"
                           xFract="0.29982407"
                           y3="1.2983"
                           yFract="0.22031888"
                           z3="1.24134"
                           zFract="0.22502919"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03255"
                           xFract="0.00552367"
                           y3="0.18739"
                           yFract="0.0317997"
                           z3="2.67024"
                           zFract="0.48405911"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55952"
                           xFract="0.26464738"
                           y3="1.40428"
                           yFract="0.23830347"
                           z3="4.22321"
                           zFract="0.76558035"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0824"
                           xFract="0.01398311"
                           y3="2.79171"
                           yFract="0.47374753"
                           z3="0.10996"
                           zFract="0.01993347"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33557"
                           xFract="0.22664352"
                           y3="4.58316"
                           yFract="0.77775296"
                           z3="1.28731"
                           zFract="0.23336259"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13624"
                           xFract="0.02311965"
                           y3="2.76574"
                           yFract="0.46934047"
                           z3="2.72455"
                           zFract="0.49390438"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.14339"
                           xFract="0.19403096"
                           y3="4.56016"
                           yFract="0.7738499"
                           z3="4.19159"
                           zFract="0.7598483"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15105"
                           xFract="0.53472679"
                           y3="5.7877"
                           yFract="0.98216095"
                           z3="5.37395"
                           zFract="0.97418563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.29458"
                           xFract="0.72878152"
                           y3="1.58442"
                           yFract="0.26887286"
                           z3="1.41647"
                           zFract="0.25677662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01135"
                           xFract="0.51101999"
                           y3="5.81171"
                           yFract="0.9862354"
                           z3="2.82035"
                           zFract="0.51127094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33148"
                           xFract="0.73504337"
                           y3="1.57936"
                           yFract="0.26801419"
                           z3="4.13385"
                           zFract="0.74938123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83689"
                           xFract="0.48141448"
                           y3="3.07771"
                           yFract="0.52228115"
                           z3="0.01728"
                           zFract="0.00313251"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.57365"
                           xFract="0.77613913"
                           y3="4.35284"
                           yFract="0.73866812"
                           z3="1.48572"
                           zFract="0.26933021"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7474"
                           xFract="0.46622821"
                           y3="3.04174"
                           yFract="0.51617711"
                           z3="2.82812"
                           zFract="0.51267948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51501"
                           xFract="0.76618804"
                           y3="4.21332"
                           yFract="0.71499186"
                           z3="4.0461"
                           zFract="0.73347398"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s2s3s4s5s6;s7;s8;s1s2;s6s8s9;;s2s6s10;s11s13;s2s4s6s7s8s10s12s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73526"
                           xFract="0.97326199"
                           y3="0.09263"
                           yFract="0.01571912"
                           z3="0.04985"
                           zFract="0.00903677"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76942"
                           xFract="0.30026699"
                           y3="1.30291"
                           yFract="0.22110118"
                           z3="1.24411"
                           zFract="0.22553133"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03282"
                           xFract="0.00556949"
                           y3="0.18437"
                           yFract="0.03128722"
                           z3="2.66907"
                           zFract="0.48384701"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56073"
                           xFract="0.26485272"
                           y3="1.3979"
                           yFract="0.2372208"
                           z3="4.22058"
                           zFract="0.76510358"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08647"
                           xFract="0.01467378"
                           y3="2.80814"
                           yFract="0.47653566"
                           z3="0.10077"
                           zFract="0.01826751"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34096"
                           xFract="0.22755819"
                           y3="4.57242"
                           yFract="0.7759304"
                           z3="1.29396"
                           zFract="0.2345681"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12897"
                           xFract="0.02188595"
                           y3="2.77911"
                           yFract="0.47160933"
                           z3="2.73087"
                           zFract="0.49505007"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.13414"
                           xFract="0.19246126"
                           y3="4.56016"
                           yFract="0.7738499"
                           z3="4.18488"
                           zFract="0.75863191"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14468"
                           xFract="0.53364582"
                           y3="5.79402"
                           yFract="0.98323344"
                           z3="5.3786"
                           zFract="0.97502858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.29753"
                           xFract="0.72928213"
                           y3="1.58399"
                           yFract="0.26879989"
                           z3="1.41194"
                           zFract="0.25595543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01535"
                           xFract="0.51169878"
                           y3="5.83183"
                           yFract="0.98964972"
                           z3="2.81396"
                           zFract="0.51011256"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32904"
                           xFract="0.73462931"
                           y3="1.57065"
                           yFract="0.26653612"
                           z3="4.1397"
                           zFract="0.75044172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83407"
                           xFract="0.48093593"
                           y3="3.07434"
                           yFract="0.52170926"
                           z3="0.02001"
                           zFract="0.0036274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.57334"
                           xFract="0.77608652"
                           y3="4.35091"
                           yFract="0.7383406"
                           z3="1.48131"
                           zFract="0.26853077"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74894"
                           xFract="0.46648954"
                           y3="3.02493"
                           yFract="0.51332449"
                           z3="2.82891"
                           zFract="0.51282269"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51802"
                           xFract="0.76669883"
                           y3="4.21427"
                           yFract="0.71515307"
                           z3="4.04593"
                           zFract="0.73344316"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s2s3s4s5s6;s7;s8;s1s2;s6s8s9;;s2s6s10;s11s13;s2s4s6s7s8s10s12s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73824"
                           xFract="0.97376769"
                           y3="0.0830"
                           yFract="0.01408493"
                           z3="0.05501"
                           zFract="0.00997217"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.77098"
                           xFract="0.30053171"
                           y3="1.30769"
                           yFract="0.22191234"
                           z3="1.24746"
                           zFract="0.22613861"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03242"
                           xFract="0.00550161"
                           y3="0.18162"
                           yFract="0.03082055"
                           z3="2.6683"
                           zFract="0.48370743"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56178"
                           xFract="0.2650309"
                           y3="1.39131"
                           yFract="0.23610249"
                           z3="4.21781"
                           zFract="0.76460144"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09046"
                           xFract="0.01535088"
                           y3="2.82433"
                           yFract="0.47928307"
                           z3="0.0914"
                           zFract="0.01656892"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34702"
                           xFract="0.22858656"
                           y3="4.56145"
                           yFract="0.77406881"
                           z3="1.30106"
                           zFract="0.23585518"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1223"
                           xFract="0.02075406"
                           y3="2.79225"
                           yFract="0.47383916"
                           z3="2.73691"
                           zFract="0.496145"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.12645"
                           xFract="0.19115628"
                           y3="4.55969"
                           yFract="0.77377015"
                           z3="4.17797"
                           zFract="0.75737927"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13825"
                           xFract="0.53255466"
                           y3="5.79919"
                           yFract="0.98411078"
                           z3="5.3837"
                           zFract="0.9759531"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.30012"
                           xFract="0.72972164"
                           y3="1.58362"
                           yFract="0.2687371"
                           z3="1.40751"
                           zFract="0.25515236"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01924"
                           xFract="0.51235891"
                           y3="5.8510"
                           yFract="0.99290283"
                           z3="2.8076"
                           zFract="0.50895963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32692"
                           xFract="0.73426955"
                           y3="1.56249"
                           yFract="0.26515138"
                           z3="4.14525"
                           zFract="0.75144782"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83158"
                           xFract="0.48051338"
                           y3="3.0717"
                           yFract="0.52126126"
                           z3="0.02244"
                           zFract="0.00406791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.57235"
                           xFract="0.77591852"
                           y3="4.34878"
                           yFract="0.73797915"
                           z3="1.4767"
                           zFract="0.26769507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75039"
                           xFract="0.46673561"
                           y3="3.00879"
                           yFract="0.51058556"
                           z3="2.82921"
                           zFract="0.51287707"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.52125"
                           xFract="0.76724696"
                           y3="4.21565"
                           yFract="0.71538726"
                           z3="4.04612"
                           zFract="0.7334776"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" 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="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s2s3s4s5s6;s7;s8;s1s2;s6s8s9;;s2s6s10;s11s13;s2s4s6s7s8s10s12s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.225">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7408"
                           xFract="0.97420212"
                           y3="0.07424"
                           yFract="0.01259838"
                           z3="0.05988"
                           zFract="0.010855"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.77135"
                           xFract="0.3005945"
                           y3="1.31261"
                           yFract="0.22274726"
                           z3="1.2513"
                           zFract="0.22683473"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03134"
                           xFract="0.00531833"
                           y3="0.1792"
                           yFract="0.03040988"
                           z3="2.66788"
                           zFract="0.48363129"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56256"
                           xFract="0.26516326"
                           y3="1.38459"
                           yFract="0.23496212"
                           z3="4.21496"
                           zFract="0.76408479"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09432"
                           xFract="0.01600591"
                           y3="2.84003"
                           yFract="0.48194733"
                           z3="0.08196"
                           zFract="0.01485765"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35371"
                           xFract="0.22972184"
                           y3="4.55041"
                           yFract="0.77219535"
                           z3="1.30857"
                           zFract="0.23721659"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11627"
                           xFract="0.01973078"
                           y3="2.80493"
                           yFract="0.47599093"
                           z3="2.74261"
                           zFract="0.49717829"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.12049"
                           xFract="0.19014488"
                           y3="4.55881"
                           yFract="0.77362081"
                           z3="4.17092"
                           zFract="0.75610125"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13182"
                           xFract="0.5314635"
                           y3="5.80311"
                           yFract="0.984776"
                           z3="5.38921"
                           zFract="0.97695195"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.30246"
                           xFract="0.73011874"
                           y3="1.58337"
                           yFract="0.26869468"
                           z3="1.40319"
                           zFract="0.25436923"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02301"
                           xFract="0.51299867"
                           y3="5.86899"
                           yFract="0.9959557"
                           z3="2.80134"
                           zFract="0.50782482"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32524"
                           xFract="0.73398446"
                           y3="1.55499"
                           yFract="0.26387865"
                           z3="4.15047"
                           zFract="0.75239409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82948"
                           xFract="0.48015702"
                           y3="3.06982"
                           yFract="0.52094223"
                           z3="0.02449"
                           zFract="0.00443953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.57062"
                           xFract="0.77562495"
                           y3="4.34649"
                           yFract="0.73759054"
                           z3="1.47194"
                           zFract="0.26683218"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75178"
                           xFract="0.46697149"
                           y3="2.99348"
                           yFract="0.50798749"
                           z3="2.82907"
                           zFract="0.51285169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.5245"
                           xFract="0.76779847"
                           y3="4.2175"
                           yFract="0.7157012"
                           z3="4.04667"
                           zFract="0.73357731"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" 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="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s2s3s4s5s6;s7;s8;s1s2;s6s8s9;;s2s6s10;s11s13;s2s4s6s7s8s10s12s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74297"
                           xFract="0.97457036"
                           y3="0.06639"
                           yFract="0.01126625"
                           z3="0.06445"
                           zFract="0.01168345"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.77045"
                           xFract="0.30044177"
                           y3="1.31767"
                           yFract="0.22360593"
                           z3="1.25555"
                           zFract="0.22760516"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02958"
                           xFract="0.00501967"
                           y3="0.17715"
                           yFract="0.030062"
                           z3="2.66776"
                           zFract="0.48360954"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56298"
                           xFract="0.26523454"
                           y3="1.37783"
                           yFract="0.23381496"
                           z3="4.2121"
                           zFract="0.76356633"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09801"
                           xFract="0.0166321"
                           y3="2.85505"
                           yFract="0.4844962"
                           z3="0.07252"
                           zFract="0.01314637"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36098"
                           xFract="0.23095555"
                           y3="4.53945"
                           yFract="0.77033546"
                           z3="1.31648"
                           zFract="0.23865051"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11091"
                           xFract="0.0188212"
                           y3="2.81695"
                           yFract="0.4780307"
                           z3="2.74791"
                           zFract="0.49813907"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.11639"
                           xFract="0.18944912"
                           y3="4.55757"
                           yFract="0.77341039"
                           z3="4.16378"
                           zFract="0.75480692"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12542"
                           xFract="0.53037744"
                           y3="5.8057"
                           yFract="0.98521552"
                           z3="5.39505"
                           zFract="0.97801062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.30463"
                           xFract="0.73048698"
                           y3="1.58327"
                           yFract="0.26867771"
                           z3="1.39894"
                           zFract="0.2535988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02669"
                           xFract="0.51362316"
                           y3="5.88558"
                           yFract="0.99877099"
                           z3="2.79525"
                           zFract="0.50672083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32409"
                           xFract="0.7337893"
                           y3="1.54822"
                           yFract="0.26272979"
                           z3="4.1554"
                           zFract="0.7532878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82778"
                           xFract="0.47986853"
                           y3="3.0687"
                           yFract="0.52075217"
                           z3="0.0261"
                           zFract="0.00473139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.56812"
                           xFract="0.7752007"
                           y3="4.34407"
                           yFract="0.73717987"
                           z3="1.4671"
                           zFract="0.26595479"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75317"
                           xFract="0.46720737"
                           y3="2.97913"
                           yFract="0.50555232"
                           z3="2.82854"
                           zFract="0.51275561"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.52758"
                           xFract="0.76832114"
                           y3="4.21985"
                           yFract="0.71609999"
                           z3="4.04754"
                           zFract="0.73373502"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" 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="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s2s3s4s5s6;s7;s8;s1s2;s6s9;;s2s6s10;s11s13;s2s4s6s7s8s10s12s14;s9s11s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74479"
                           xFract="0.97487921"
                           y3="0.0595"
                           yFract="0.01009703"
                           z3="0.06871"
                           zFract="0.0124557"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76818"
                           xFract="0.30005656"
                           y3="1.32284"
                           yFract="0.22448327"
                           z3="1.26012"
                           zFract="0.22843361"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02715"
                           xFract="0.0046073"
                           y3="0.17549"
                           yFract="0.0297803"
                           z3="2.6679"
                           zFract="0.48363491"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56298"
                           xFract="0.26523454"
                           y3="1.37108"
                           yFract="0.2326695"
                           z3="4.20928"
                           zFract="0.76305513"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10149"
                           xFract="0.01722265"
                           y3="2.8692"
                           yFract="0.48689742"
                           z3="0.06316"
                           zFract="0.0114496"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36877"
                           xFract="0.23227749"
                           y3="4.52868"
                           yFract="0.76850781"
                           z3="1.32477"
                           zFract="0.24015331"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10621"
                           xFract="0.01802362"
                           y3="2.82814"
                           yFract="0.47992962"
                           z3="2.75276"
                           zFract="0.49901827"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.11427"
                           xFract="0.18908936"
                           y3="4.55607"
                           yFract="0.77315584"
                           z3="4.15656"
                           zFract="0.75349808"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11909"
                           xFract="0.52930325"
                           y3="5.80693"
                           yFract="0.98542425"
                           z3="5.40119"
                           zFract="0.97912368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.30674"
                           xFract="0.73084504"
                           y3="1.58337"
                           yFract="0.26869468"
                           z3="1.39473"
                           zFract="0.25283561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03028"
                           xFract="0.51423237"
                           y3="0.00783"
                           yFract="0.00132874"
                           z3="2.78937"
                           zFract="0.5056549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32353"
                           xFract="0.73369427"
                           y3="1.54223"
                           yFract="0.2617133"
                           z3="4.16005"
                           zFract="0.75413075"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82651"
                           xFract="0.47965302"
                           y3="3.06832"
                           yFract="0.52068768"
                           z3="0.0272"
                           zFract="0.0049308"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.56482"
                           xFract="0.7746407"
                           y3="4.34152"
                           yFract="0.73674714"
                           z3="1.46223"
                           zFract="0.26507196"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75459"
                           xFract="0.46744834"
                           y3="2.96584"
                           yFract="0.50329703"
                           z3="2.82768"
                           zFract="0.51259971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.53034"
                           xFract="0.76878951"
                           y3="4.22273"
                           yFract="0.71658872"
                           z3="4.04874"
                           zFract="0.73395256"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s3s4s5s6;s7;s8;s1s2;s2s4s10;s11;s2s6s10;s13;s2s4s6s7s8s10s12s14;s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74633"
                           xFract="0.97514055"
                           y3="0.05354"
                           yFract="0.00908563"
                           z3="0.07267"
                           zFract="0.01317356"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76448"
                           xFract="0.29942868"
                           y3="1.32811"
                           yFract="0.22537757"
                           z3="1.26494"
                           zFract="0.22930738"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02406"
                           xFract="0.00408293"
                           y3="0.17421"
                           yFract="0.02956308"
                           z3="2.66824"
                           zFract="0.48369655"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5625"
                           xFract="0.26515308"
                           y3="1.3644"
                           yFract="0.23153591"
                           z3="4.20656"
                           zFract="0.76256205"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10475"
                           xFract="0.01777586"
                           y3="2.88237"
                           yFract="0.48913234"
                           z3="0.05394"
                           zFract="0.0097782"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37703"
                           xFract="0.2336792"
                           y3="4.51822"
                           yFract="0.76673277"
                           z3="1.33344"
                           zFract="0.241725"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10217"
                           xFract="0.01733804"
                           y3="2.83834"
                           yFract="0.48166054"
                           z3="2.75712"
                           zFract="0.49980865"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.11418"
                           xFract="0.18907409"
                           y3="4.55438"
                           yFract="0.77286905"
                           z3="4.14932"
                           zFract="0.75218562"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11283"
                           xFract="0.52824094"
                           y3="5.80679"
                           yFract="0.98540049"
                           z3="5.40759"
                           zFract="0.98028387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.30885"
                           xFract="0.73120311"
                           y3="1.58372"
                           yFract="0.26875407"
                           z3="1.39055"
                           zFract="0.25207786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03381"
                           xFract="0.5148314"
                           y3="0.02126"
                           yFract="0.00360778"
                           z3="2.78374"
                           zFract="0.5046343"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32361"
                           xFract="0.73370785"
                           y3="1.53706"
                           yFract="0.26083596"
                           z3="4.16443"
                           zFract="0.75492475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82568"
                           xFract="0.47951217"
                           y3="3.06865"
                           yFract="0.52074368"
                           z3="0.02775"
                           zFract="0.0050305"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.56074"
                           xFract="0.77394833"
                           y3="4.33888"
                           yFract="0.73629914"
                           z3="1.45738"
                           zFract="0.26419276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7561"
                           xFract="0.46770458"
                           y3="2.95366"
                           yFract="0.50123011"
                           z3="2.82656"
                           zFract="0.51239668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.53264"
                           xFract="0.76917982"
                           y3="4.22617"
                           yFract="0.71717248"
                           z3="4.05023"
                           zFract="0.73422266"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s3s4s6;s7;s8;s1s2;s2s4s10;s11;s2s6s10;s13;s2s4s6s7s8s10s12s14;s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74762"
                           xFract="0.97535946"
                           y3="0.0485"
                           yFract="0.00823035"
                           z3="0.07634"
                           zFract="0.01383886"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75932"
                           xFract="0.29855304"
                           y3="1.33348"
                           yFract="0.22628885"
                           z3="1.26991"
                           zFract="0.23020833"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02032"
                           xFract="0.00344826"
                           y3="0.1733"
                           yFract="0.02940866"
                           z3="2.66875"
                           zFract="0.483789"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56151"
                           xFract="0.26498508"
                           y3="1.35783"
                           yFract="0.230421"
                           z3="4.20398"
                           zFract="0.76209435"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10778"
                           xFract="0.01829005"
                           y3="2.89447"
                           yFract="0.49118569"
                           z3="0.04491"
                           zFract="0.00814125"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38571"
                           xFract="0.23515218"
                           y3="4.50817"
                           yFract="0.76502731"
                           z3="1.34248"
                           zFract="0.24336377"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09876"
                           xFract="0.01675937"
                           y3="2.84745"
                           yFract="0.48320649"
                           z3="2.76096"
                           zFract="0.50050476"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.11616"
                           xFract="0.18941009"
                           y3="4.5526"
                           yFract="0.77256699"
                           z3="4.14208"
                           zFract="0.75087316"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10666"
                           xFract="0.5271939"
                           y3="5.80529"
                           yFract="0.98514594"
                           z3="5.4142"
                           zFract="0.98148212"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.31102"
                           xFract="0.73157135"
                           y3="1.58435"
                           yFract="0.26886098"
                           z3="1.38635"
                           zFract="0.25131649"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0373"
                           xFract="0.51542365"
                           y3="0.03299"
                           yFract="0.00559834"
                           z3="2.77838"
                           zFract="0.50366265"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32435"
                           xFract="0.73383343"
                           y3="1.53273"
                           yFract="0.26010117"
                           z3="4.1686"
                           zFract="0.75568069"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82528"
                           xFract="0.47944429"
                           y3="3.06963"
                           yFract="0.52090999"
                           z3="0.0277"
                           zFract="0.00502144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.55586"
                           xFract="0.7731202"
                           y3="4.33615"
                           yFract="0.73583586"
                           z3="1.45259"
                           zFract="0.26332443"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75774"
                           xFract="0.46798289"
                           y3="2.94262"
                           yFract="0.49935665"
                           z3="2.82523"
                           zFract="0.51215558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.53437"
                           xFract="0.76947339"
                           y3="4.2302"
                           yFract="0.71785636"
                           z3="4.0520"
                           zFract="0.73454353"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s3s4s6;s7;s8;s1s2;s2s4s10;s11;s2s6s10;s13;s2s4s6s7s8s10s12s14;s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74874"
                           xFract="0.97554952"
                           y3="0.04431"
                           yFract="0.00751932"
                           z3="0.07971"
                           zFract="0.01444977"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75268"
                           xFract="0.29742624"
                           y3="1.33894"
                           yFract="0.2272154"
                           z3="1.27497"
                           zFract="0.23112561"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01593"
                           xFract="0.00270329"
                           y3="0.17275"
                           yFract="0.02931532"
                           z3="2.66938"
                           zFract="0.48390321"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55997"
                           xFract="0.26472375"
                           y3="1.3514"
                           yFract="0.22932984"
                           z3="4.2016"
                           zFract="0.7616629"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11057"
                           xFract="0.0187635"
                           y3="2.90543"
                           yFract="0.49304558"
                           z3="0.03612"
                           zFract="0.00654781"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39474"
                           xFract="0.23668455"
                           y3="4.49858"
                           yFract="0.7633999"
                           z3="1.35188"
                           zFract="0.24506779"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09594"
                           xFract="0.01628082"
                           y3="2.8554"
                           yFract="0.48455559"
                           z3="2.76426"
                           zFract="0.50110298"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.12023"
                           xFract="0.19010076"
                           y3="4.55083"
                           yFract="0.77226662"
                           z3="4.13484"
                           zFract="0.7495607"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10057"
                           xFract="0.52616044"
                           y3="5.80249"
                           yFract="0.98467079"
                           z3="5.42102"
                           zFract="0.98271845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.31332"
                           xFract="0.73196166"
                           y3="1.5853"
                           yFract="0.2690222"
                           z3="1.3821"
                           zFract="0.25054605"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04078"
                           xFract="0.5160142"
                           y3="0.0430"
                           yFract="0.00729701"
                           z3="2.77331"
                           zFract="0.50274356"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32577"
                           xFract="0.7340744"
                           y3="1.52922"
                           yFract="0.25950553"
                           z3="4.17259"
                           zFract="0.75640399"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82531"
                           xFract="0.47944938"
                           y3="3.0712"
                           yFract="0.52117641"
                           z3="0.02701"
                           zFract="0.00489635"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.5502"
                           xFract="0.77215971"
                           y3="4.33334"
                           yFract="0.73535901"
                           z3="1.44791"
                           zFract="0.26247604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75955"
                           xFract="0.46829004"
                           y3="2.93273"
                           yFract="0.49767833"
                           z3="2.82375"
                           zFract="0.51188729"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.53546"
                           xFract="0.76965836"
                           y3="4.23484"
                           yFract="0.71864376"
                           z3="4.05401"
                           zFract="0.7349079"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s3s4s6;s7;s8;s1s2;s2s4s10;s11;s2s6s10;s13;s2s4s6s7s8s10s12s14;s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.231">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74975"
                           xFract="0.97572092"
                           y3="0.04091"
                           yFract="0.00694234"
                           z3="0.0828"
                           zFract="0.01500992"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.74456"
                           xFract="0.29604829"
                           y3="1.3445"
                           yFract="0.22815892"
                           z3="1.28003"
                           zFract="0.23204288"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01091"
                           xFract="0.0018514"
                           y3="0.1725"
                           yFract="0.0292729"
                           z3="2.6701"
                           zFract="0.48403373"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55789"
                           xFract="0.26437077"
                           y3="1.34514"
                           yFract="0.22826753"
                           z3="4.19945"
                           zFract="0.76127315"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11312"
                           xFract="0.01919623"
                           y3="2.91522"
                           yFract="0.49470692"
                           z3="0.02761"
                           zFract="0.00500512"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40407"
                           xFract="0.23826783"
                           y3="4.48954"
                           yFract="0.76186583"
                           z3="1.36164"
                           zFract="0.24683708"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09368"
                           xFract="0.01589731"
                           y3="2.86214"
                           yFract="0.48569935"
                           z3="2.7670"
                           zFract="0.50159969"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.12639"
                           xFract="0.1911461"
                           y3="4.54914"
                           yFract="0.77197983"
                           z3="4.12761"
                           zFract="0.74825005"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09456"
                           xFract="0.52514056"
                           y3="5.79845"
                           yFract="0.98398521"
                           z3="5.42801"
                           zFract="0.98398559"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.31576"
                           xFract="0.73237572"
                           y3="1.58659"
                           yFract="0.26924111"
                           z3="1.37777"
                           zFract="0.24976111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04426"
                           xFract="0.51660475"
                           y3="0.05126"
                           yFract="0.00869872"
                           z3="2.76854"
                           zFract="0.50187886"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32785"
                           xFract="0.73442737"
                           y3="1.52652"
                           yFract="0.25904735"
                           z3="4.17644"
                           zFract="0.75710192"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82576"
                           xFract="0.47952574"
                           y3="3.07331"
                           yFract="0.52153447"
                           z3="0.02566"
                           zFract="0.00465163"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.54378"
                           xFract="0.77107025"
                           y3="4.33047"
                           yFract="0.73487198"
                           z3="1.44334"
                           zFract="0.26164759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76158"
                           xFract="0.46863453"
                           y3="2.92399"
                           yFract="0.49619517"
                           z3="2.8222"
                           zFract="0.5116063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.53584"
                           xFract="0.76972285"
                           y3="4.2401"
                           yFract="0.71953637"
                           z3="4.05626"
                           zFract="0.73531578"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s4s6;s7;s8;s1s2;s2s4s10;s11;s2s6s10;s13;s2s4s6s7s8s10s12s14;s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75071"
                           xFract="0.97588383"
                           y3="0.03823"
                           yFract="0.00648755"
                           z3="0.08561"
                           zFract="0.01551932"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.73497"
                           xFract="0.29442089"
                           y3="1.35014"
                           yFract="0.22911602"
                           z3="1.28504"
                           zFract="0.23295109"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00525"
                           xFract="0.00089091"
                           y3="0.17252"
                           yFract="0.02927629"
                           z3="2.67089"
                           zFract="0.48417694"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55526"
                           xFract="0.26392447"
                           y3="1.33908"
                           yFract="0.22723916"
                           z3="4.19756"
                           zFract="0.76093053"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11543"
                           xFract="0.01958824"
                           y3="2.92385"
                           yFract="0.49617142"
                           z3="0.0194"
                           zFract="0.00351682"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41362"
                           xFract="0.23988845"
                           y3="4.4811"
                           yFract="0.76043358"
                           z3="1.37175"
                           zFract="0.24866981"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09193"
                           xFract="0.01560033"
                           y3="2.86762"
                           yFract="0.4866293"
                           z3="2.76918"
                           zFract="0.50199488"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.13464"
                           xFract="0.19254611"
                           y3="4.5476"
                           yFract="0.7717185"
                           z3="4.12041"
                           zFract="0.74694484"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0886"
                           xFract="0.52412916"
                           y3="5.79324"
                           yFract="0.98310108"
                           z3="5.43518"
                           zFract="0.98528536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.31839"
                           xFract="0.73282203"
                           y3="1.58824"
                           yFract="0.26952111"
                           z3="1.37332"
                           zFract="0.24895442"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04776"
                           xFract="0.51719869"
                           y3="0.0578"
                           yFract="0.00980854"
                           z3="2.76406"
                           zFract="0.50106673"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33059"
                           xFract="0.73489234"
                           y3="1.52461"
                           yFract="0.25872323"
                           z3="4.18019"
                           zFract="0.75778171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8266"
                           xFract="0.47966829"
                           y3="3.07587"
                           yFract="0.5219689"
                           z3="0.02362"
                           zFract="0.00428182"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.53664"
                           xFract="0.76985861"
                           y3="4.32751"
                           yFract="0.73436967"
                           z3="1.43894"
                           zFract="0.26084997"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76388"
                           xFract="0.46902483"
                           y3="2.91636"
                           yFract="0.49490038"
                           z3="2.82061"
                           zFract="0.51131807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.53548"
                           xFract="0.76966176"
                           y3="4.24599"
                           yFract="0.72053589"
                           z3="4.0587"
                           zFract="0.7357581"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s2;s5;s2s4s6;s7;s8;s1s2;s2s4s10;s11;s2s6s10;s13;s2s4s6s7s8s10s12s14;s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.233">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7517"
                           xFract="0.97605183"
                           y3="0.03619"
                           yFract="0.00614137"
                           z3="0.08816"
                           zFract="0.01598158"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.72393"
                           xFract="0.29254743"
                           y3="1.35586"
                           yFract="0.23008669"
                           z3="1.28993"
                           zFract="0.23383754"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.89179"
                           xFract="0.99982482"
                           y3="0.17275"
                           yFract="0.02931532"
                           z3="2.67173"
                           zFract="0.48432921"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5521"
                           xFract="0.26338822"
                           y3="1.33322"
                           yFract="0.22624473"
                           z3="4.19596"
                           zFract="0.76064049"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11752"
                           xFract="0.01994291"
                           y3="2.9313"
                           yFract="0.49743567"
                           z3="0.01153"
                           zFract="0.00209015"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42334"
                           xFract="0.24153791"
                           y3="4.4733"
                           yFract="0.75910994"
                           z3="1.3822"
                           zFract="0.25056418"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09063"
                           xFract="0.01537973"
                           y3="2.87184"
                           yFract="0.48734542"
                           z3="2.7708"
                           zFract="0.50228855"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.14493"
                           xFract="0.1942923"
                           y3="4.5463"
                           yFract="0.77149789"
                           z3="4.11322"
                           zFract="0.74564144"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0827"
                           xFract="0.52312794"
                           y3="5.78698"
                           yFract="0.98203877"
                           z3="5.4425"
                           zFract="0.98661232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3212"
                           xFract="0.73329888"
                           y3="1.59028"
                           yFract="0.26986729"
                           z3="1.36873"
                           zFract="0.24812235"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0513"
                           xFract="0.51779942"
                           y3="0.06264"
                           yFract="0.01062988"
                           z3="2.75989"
                           zFract="0.50031079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33395"
                           xFract="0.73546253"
                           y3="1.52346"
                           yFract="0.25852807"
                           z3="4.18387"
                           zFract="0.75844882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82781"
                           xFract="0.47987362"
                           y3="3.07881"
                           yFract="0.52246781"
                           z3="0.02088"
                           zFract="0.00378511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.52881"
                           xFract="0.76852987"
                           y3="4.32448"
                           yFract="0.73385549"
                           z3="1.4347"
                           zFract="0.26008134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76648"
                           xFract="0.46946605"
                           y3="2.90982"
                           yFract="0.49379055"
                           z3="2.81906"
                           zFract="0.51103709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.53438"
                           xFract="0.76947509"
                           y3="4.25252"
                           yFract="0.72164402"
                           z3="4.06131"
                           zFract="0.73623124"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s6;s7;s8;s1s2s3;s2s4s10;s3s11;s2s6s10;s13;s2s4s6s7s8s10s12s14;s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.234">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75275"
                           xFract="0.97623001"
                           y3="0.03469"
                           yFract="0.00588682"
                           z3="0.09044"
                           zFract="0.0163949"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71151"
                           xFract="0.29043978"
                           y3="1.36166"
                           yFract="0.23107094"
                           z3="1.29465"
                           zFract="0.23469318"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.88489"
                           xFract="0.9986539"
                           y3="0.17313"
                           yFract="0.02937981"
                           z3="2.67261"
                           zFract="0.48448874"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54844"
                           xFract="0.26276713"
                           y3="1.32759"
                           yFract="0.22528933"
                           z3="4.19466"
                           zFract="0.76040482"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11939"
                           xFract="0.02026024"
                           y3="2.93763"
                           yFract="0.49850985"
                           z3="0.00402"
                           zFract="0.00072874"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43315"
                           xFract="0.24320265"
                           y3="4.46619"
                           yFract="0.75790339"
                           z3="1.39296"
                           zFract="0.25251475"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08975"
                           xFract="0.01523039"
                           y3="2.8748"
                           yFract="0.48784773"
                           z3="2.77187"
                           zFract="0.50248252"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.15722"
                           xFract="0.19637789"
                           y3="4.54529"
                           yFract="0.7713265"
                           z3="4.10608"
                           zFract="0.74434711"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07684"
                           xFract="0.52213351"
                           y3="5.77976"
                           yFract="0.98081355"
                           z3="5.44995"
                           zFract="0.98796285"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.32419"
                           xFract="0.73380627"
                           y3="1.59271"
                           yFract="0.27027966"
                           z3="1.36397"
                           zFract="0.24725946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05488"
                           xFract="0.51840694"
                           y3="0.06584"
                           yFract="0.01117291"
                           z3="2.75601"
                           zFract="0.49960743"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33789"
                           xFract="0.73613114"
                           y3="1.52303"
                           yFract="0.2584551"
                           z3="4.18752"
                           zFract="0.75911049"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82936"
                           xFract="0.48013665"
                           y3="3.08204"
                           yFract="0.52301594"
                           z3="0.01742"
                           zFract="0.00315788"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.52035"
                           xFract="0.76709423"
                           y3="4.32138"
                           yFract="0.73332942"
                           z3="1.43068"
                           zFract="0.2593526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76942"
                           xFract="0.46996496"
                           y3="2.90434"
                           yFract="0.49286061"
                           z3="2.81759"
                           zFract="0.51077061"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.53256"
                           xFract="0.76916624"
                           y3="4.2597"
                           yFract="0.72286245"
                           z3="4.06406"
                           zFract="0.73672975"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s6;s7;s8;s1s2s3;s2s4s10;s3s11;s2s6s10;s13;s2s4s6s7s8s10s12s14;s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75392"
                           xFract="0.97642856"
                           y3="0.03365"
                           yFract="0.00571034"
                           z3="0.09246"
                           zFract="0.01676108"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69778"
                           xFract="0.28810982"
                           y3="1.36751"
                           yFract="0.23206367"
                           z3="1.29916"
                           zFract="0.23551075"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8774"
                           xFract="0.99738286"
                           y3="0.17361"
                           yFract="0.02946126"
                           z3="2.67351"
                           zFract="0.48465189"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54432"
                           xFract="0.26206797"
                           y3="1.3222"
                           yFract="0.22437466"
                           z3="4.19367"
                           zFract="0.76022536"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12106"
                           xFract="0.02054364"
                           y3="2.94285"
                           yFract="0.49939568"
                           z3="5.51324"
                           zFract="0.99943602"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44297"
                           xFract="0.24486908"
                           y3="4.4598"
                           yFract="0.75681902"
                           z3="1.40401"
                           zFract="0.25451788"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08922"
                           xFract="0.01514045"
                           y3="2.87652"
                           yFract="0.48813961"
                           z3="2.7724"
                           zFract="0.5025786"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.1714"
                           xFract="0.1987842"
                           y3="4.54462"
                           yFract="0.7712128"
                           z3="4.09898"
                           zFract="0.74306002"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07101"
                           xFract="0.52114417"
                           y3="5.77172"
                           yFract="0.97944918"
                           z3="5.4575"
                           zFract="0.98933151"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.32734"
                           xFract="0.73434082"
                           y3="1.59553"
                           yFract="0.27075821"
                           z3="1.35902"
                           zFract="0.24636213"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05851"
                           xFract="0.51902294"
                           y3="0.06745"
                           yFract="0.01144613"
                           z3="2.75242"
                           zFract="0.49895664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34236"
                           xFract="0.73688969"
                           y3="1.52327"
                           yFract="0.25849583"
                           z3="4.19115"
                           zFract="0.75976853"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8312"
                           xFract="0.4804489"
                           y3="3.08547"
                           yFract="0.523598"
                           z3="0.01324"
                           zFract="0.00240014"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.51131"
                           xFract="0.76556016"
                           y3="4.31818"
                           yFract="0.73278639"
                           z3="1.42688"
                           zFract="0.25866374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77274"
                           xFract="0.47052836"
                           y3="2.89988"
                           yFract="0.49210376"
                           z3="2.81626"
                           zFract="0.5105295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.53004"
                           xFract="0.7687386"
                           y3="4.26749"
                           yFract="0.7241844"
                           z3="4.0669"
                           zFract="0.73724459"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s7;s8;s1s2s3;s2s4s10;s3s11;s2s6s10;s13;s2s4s6s7s8s10s12s14;s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75525"
                           xFract="0.97665425"
                           y3="0.03297"
                           yFract="0.00559494"
                           z3="0.09422"
                           zFract="0.01708013"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68287"
                           xFract="0.28557963"
                           y3="1.37342"
                           yFract="0.23306659"
                           z3="1.30342"
                           zFract="0.236283"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86932"
                           xFract="0.9960117"
                           y3="0.1741"
                           yFract="0.02954442"
                           z3="2.67445"
                           zFract="0.48482229"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53978"
                           xFract="0.26129754"
                           y3="1.31707"
                           yFract="0.22350411"
                           z3="4.1930"
                           zFract="0.7601039"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12254"
                           xFract="0.02079479"
                           y3="2.94705"
                           yFract="0.50010841"
                           z3="5.50651"
                           zFract="0.99821601"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45272"
                           xFract="0.24652364"
                           y3="4.45416"
                           yFract="0.75586192"
                           z3="1.41531"
                           zFract="0.25656634"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08899"
                           xFract="0.01510142"
                           y3="2.87706"
                           yFract="0.48823125"
                           z3="2.77244"
                           zFract="0.50258585"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.18738"
                           xFract="0.20149598"
                           y3="4.54433"
                           yFract="0.77116359"
                           z3="4.09195"
                           zFract="0.74178563"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06522"
                           xFract="0.52016162"
                           y3="5.76301"
                           yFract="0.97797111"
                           z3="5.46515"
                           zFract="0.9907183"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33062"
                           xFract="0.73489743"
                           y3="1.59873"
                           yFract="0.27130124"
                           z3="1.35388"
                           zFract="0.24543035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06217"
                           xFract="0.51964404"
                           y3="0.06757"
                           yFract="0.01146649"
                           z3="2.74912"
                           zFract="0.49835841"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.3473"
                           xFract="0.73772799"
                           y3="1.52413"
                           yFract="0.25864177"
                           z3="4.19478"
                           zFract="0.76042658"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8333"
                           xFract="0.48080526"
                           y3="3.08901"
                           yFract="0.52419873"
                           z3="0.00834"
                           zFract="0.00151187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.50178"
                           xFract="0.76394294"
                           y3="4.31491"
                           yFract="0.73223148"
                           z3="1.42334"
                           zFract="0.25802201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77646"
                           xFract="0.47115963"
                           y3="2.89637"
                           yFract="0.49150812"
                           z3="2.81511"
                           zFract="0.51032103"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.52688"
                           xFract="0.76820236"
                           y3="4.27587"
                           yFract="0.72560647"
                           z3="4.06979"
                           zFract="0.73776848"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s7;s8;s1s2s3;s2s4s10;s3s11;s2s6s10;s13;s2s4s6s7s8s10s12s14;s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
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                           x3="5.75679"
                           xFract="0.97691559"
                           y3="0.03256"
                           yFract="0.00552537"
                           z3="0.09571"
                           zFract="0.01735024"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6669"
                           xFract="0.28286955"
                           y3="1.37935"
                           yFract="0.2340729"
                           z3="1.3074"
                           zFract="0.23700449"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8607"
                           xFract="0.99454891"
                           y3="0.17454"
                           yFract="0.02961908"
                           z3="2.67542"
                           zFract="0.48499813"/>
                     <atom elementType="Cu"
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                           x3="1.53491"
                           xFract="0.26047111"
                           y3="1.31221"
                           yFract="0.22267938"
                           z3="4.19265"
                           zFract="0.76004045"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12385"
                           xFract="0.02101709"
                           y3="2.95028"
                           yFract="0.50065653"
                           z3="5.5002"
                           zFract="0.99707214"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46228"
                           xFract="0.24814595"
                           y3="4.4493"
                           yFract="0.75503719"
                           z3="1.42678"
                           zFract="0.25864561"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08901"
                           xFract="0.01510482"
                           y3="2.87646"
                           yFract="0.48812943"
                           z3="2.77202"
                           zFract="0.50250971"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.20501"
                           xFract="0.20448775"
                           y3="4.54443"
                           yFract="0.77118056"
                           z3="4.0850"
                           zFract="0.74052574"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05945"
                           xFract="0.51918246"
                           y3="5.7538"
                           yFract="0.97640819"
                           z3="5.47286"
                           zFract="0.99211596"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33398"
                           xFract="0.73546762"
                           y3="1.60231"
                           yFract="0.27190876"
                           z3="1.34854"
                           zFract="0.24446232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06586"
                           xFract="0.52027022"
                           y3="0.06631"
                           yFract="0.01125267"
                           z3="2.74609"
                           zFract="0.49780914"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35261"
                           xFract="0.73862909"
                           y3="1.52557"
                           yFract="0.25888614"
                           z3="4.19842"
                           zFract="0.76108643"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83559"
                           xFract="0.48119387"
                           y3="3.09256"
                           yFract="0.52480116"
                           z3="0.00275"
                           zFract="0.00049852"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.49185"
                           xFract="0.76225784"
                           y3="4.31154"
                           yFract="0.73165959"
                           z3="1.42009"
                           zFract="0.25743285"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78059"
                           xFract="0.47186048"
                           y3="2.89377"
                           yFract="0.4910669"
                           z3="2.81419"
                           zFract="0.51015426"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.52318"
                           xFract="0.76757447"
                           y3="4.28478"
                           yFract="0.72711848"
                           z3="4.07268"
                           zFract="0.73829238"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a6 a13" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s8;s1s2s3;s2s4s10;s3s11;s2s6s10;s13;s2s4s6s8s10s12s14;s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.238">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75855"
                           xFract="0.97721426"
                           y3="0.0323"
                           yFract="0.00548124"
                           z3="0.09694"
                           zFract="0.01757321"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.65006"
                           xFract="0.28001184"
                           y3="1.38528"
                           yFract="0.23507921"
                           z3="1.31107"
                           zFract="0.23766979"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.85158"
                           xFract="0.99300126"
                           y3="0.17484"
                           yFract="0.02966999"
                           z3="2.67643"
                           zFract="0.48518123"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52977"
                           xFract="0.25959887"
                           y3="1.30763"
                           yFract="0.22190216"
                           z3="4.1926"
                           zFract="0.76003139"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12501"
                           xFract="0.02121394"
                           y3="2.95265"
                           yFract="0.50105872"
                           z3="5.49433"
                           zFract="0.99600803"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47157"
                           xFract="0.24972244"
                           y3="4.44523"
                           yFract="0.75434652"
                           z3="1.43834"
                           zFract="0.2607412"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08923"
                           xFract="0.01514215"
                           y3="2.87483"
                           yFract="0.48785282"
                           z3="2.77119"
                           zFract="0.50235925"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.22411"
                           xFract="0.20772898"
                           y3="4.54495"
                           yFract="0.7712688"
                           z3="4.07817"
                           zFract="0.7392876"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05371"
                           xFract="0.51820839"
                           y3="5.74428"
                           yFract="0.97479267"
                           z3="5.48059"
                           zFract="0.99351725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33738"
                           xFract="0.73604459"
                           y3="1.60622"
                           yFract="0.27257228"
                           z3="1.34302"
                           zFract="0.24346166"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06955"
                           xFract="0.52089641"
                           y3="0.06379"
                           yFract="0.01082503"
                           z3="2.74333"
                           zFract="0.49730881"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35822"
                           xFract="0.7395811"
                           y3="1.52752"
                           yFract="0.25921705"
                           z3="4.20207"
                           zFract="0.7617481"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83802"
                           xFract="0.48160624"
                           y3="3.09601"
                           yFract="0.52538662"
                           z3="5.51286"
                           zFract="0.99936713"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48165"
                           xFract="0.76052692"
                           y3="4.30808"
                           yFract="0.73107244"
                           z3="1.41716"
                           zFract="0.2569017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78515"
                           xFract="0.47263431"
                           y3="2.89198"
                           yFract="0.49076314"
                           z3="2.81354"
                           zFract="0.51003642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51901"
                           xFract="0.76686683"
                           y3="4.29415"
                           yFract="0.72870855"
                           z3="4.07552"
                           zFract="0.73880721"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s8;s1s3;s2s4s10;s3s11;s4s8s9s12;;s2s4s6s8s10s12s14;s9s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.239">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.76056"
                           xFract="0.97755535"
                           y3="0.03212"
                           yFract="0.0054507"
                           z3="0.09792"
                           zFract="0.01775086"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.63252"
                           xFract="0.27703533"
                           y3="1.39118"
                           yFract="0.23608042"
                           z3="1.31442"
                           zFract="0.23827707"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84201"
                           xFract="0.99137725"
                           y3="0.17494"
                           yFract="0.02968696"
                           z3="2.67749"
                           zFract="0.48537338"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52445"
                           xFract="0.25869607"
                           y3="1.30336"
                           yFract="0.22117755"
                           z3="4.19283"
                           zFract="0.76007308"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12606"
                           xFract="0.02139213"
                           y3="2.95426"
                           yFract="0.50133193"
                           z3="5.4889"
                           zFract="0.99502368"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48048"
                           xFract="0.25123445"
                           y3="4.44197"
                           yFract="0.7537933"
                           z3="1.4499"
                           zFract="0.26283679"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0896"
                           xFract="0.01520494"
                           y3="2.87227"
                           yFract="0.48741839"
                           z3="2.77001"
                           zFract="0.50214534"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.24446"
                           xFract="0.21118234"
                           y3="4.54586"
                           yFract="0.77142322"
                           z3="4.07149"
                           zFract="0.73807666"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04801"
                           xFract="0.51724112"
                           y3="5.73464"
                           yFract="0.97315678"
                           z3="5.48829"
                           zFract="0.9949131"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34076"
                           xFract="0.73661817"
                           y3="1.61044"
                           yFract="0.2732884"
                           z3="1.33734"
                           zFract="0.24243199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07322"
                           xFract="0.5215192"
                           y3="0.06016"
                           yFract="0.01020903"
                           z3="2.74084"
                           zFract="0.49685742"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36403"
                           xFract="0.74056704"
                           y3="1.52992"
                           yFract="0.25962432"
                           z3="4.20572"
                           zFract="0.76240977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8405"
                           xFract="0.48202709"
                           y3="3.09928"
                           yFract="0.52594153"
                           z3="5.50599"
                           zFract="0.99812174"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4713"
                           xFract="0.75877054"
                           y3="4.30453"
                           yFract="0.73047001"
                           z3="1.41459"
                           zFract="0.25643582"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79013"
                           xFract="0.4734794"
                           y3="2.89093"
                           yFract="0.49058496"
                           z3="2.81319"
                           zFract="0.50997298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.5145"
                           xFract="0.7661015"
                           y3="4.3039"
                           yFract="0.7303631"
                           z3="4.07825"
                           zFract="0.73930211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s8;s1s3;s2s4s10;s3s11;s4s8s9s12;;s2s4s6s8s10s12s14;s9s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.76283"
                           xFract="0.97794056"
                           y3="0.03189"
                           yFract="0.00541167"
                           z3="0.09863"
                           zFract="0.01787957"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.61451"
                           xFract="0.27397907"
                           y3="1.39701"
                           yFract="0.23706976"
                           z3="1.31744"
                           zFract="0.23882454"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.83207"
                           xFract="0.98969045"
                           y3="0.17476"
                           yFract="0.02965642"
                           z3="2.6786"
                           zFract="0.4855746"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51906"
                           xFract="0.2577814"
                           y3="1.29941"
                           yFract="0.22050724"
                           z3="4.19333"
                           zFract="0.76016372"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1270"
                           xFract="0.02155164"
                           y3="2.95523"
                           yFract="0.50149654"
                           z3="5.48392"
                           zFract="0.99412091"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48891"
                           xFract="0.25266501"
                           y3="4.43949"
                           yFract="0.75337245"
                           z3="1.46136"
                           zFract="0.26491425"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09007"
                           xFract="0.0152847"
                           y3="2.86889"
                           yFract="0.48684482"
                           z3="2.76855"
                           zFract="0.50188067"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26581"
                           xFract="0.21480539"
                           y3="4.54716"
                           yFract="0.77164383"
                           z3="4.06499"
                           zFract="0.73689834"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04234"
                           xFract="0.51627893"
                           y3="5.7251"
                           yFract="0.97153786"
                           z3="5.49593"
                           zFract="0.99629807"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34405"
                           xFract="0.73717648"
                           y3="1.61492"
                           yFract="0.27404865"
                           z3="1.33151"
                           zFract="0.24137514"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07684"
                           xFract="0.52213351"
                           y3="0.05561"
                           yFract="0.0094369"
                           z3="2.7386"
                           zFract="0.49645136"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36992"
                           xFract="0.74156656"
                           y3="1.53268"
                           yFract="0.26009269"
                           z3="4.20934"
                           zFract="0.763066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84296"
                           xFract="0.48244455"
                           y3="3.10224"
                           yFract="0.52644384"
                           z3="5.49857"
                           zFract="0.99677665"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.46093"
                           xFract="0.75701077"
                           y3="4.3009"
                           yFract="0.72985401"
                           z3="1.4124"
                           zFract="0.25603881"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79552"
                           xFract="0.47439407"
                           y3="2.89051"
                           yFract="0.49051369"
                           z3="2.81316"
                           zFract="0.50996754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50976"
                           xFract="0.76529713"
                           y3="4.31394"
                           yFract="0.73206687"
                           z3="4.08083"
                           zFract="0.73976981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s8;s1s3;s2s4s10;s3s11;s4s8s9s12;s10;s2s4s6s8s10s12s14;s9s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.241">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.76534"
                           xFract="0.97836651"
                           y3="0.03154"
                           yFract="0.00535227"
                           z3="0.0991"
                           zFract="0.01796477"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.59627"
                           xFract="0.27088378"
                           y3="1.40273"
                           yFract="0.23804044"
                           z3="1.32012"
                           zFract="0.23931037"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82185"
                           xFract="0.98795614"
                           y3="0.17424"
                           yFract="0.02956817"
                           z3="2.67977"
                           zFract="0.4857867"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51369"
                           xFract="0.25687012"
                           y3="1.29579"
                           yFract="0.21989294"
                           z3="4.19404"
                           zFract="0.76029243"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12787"
                           xFract="0.02169928"
                           y3="2.95569"
                           yFract="0.5015746"
                           z3="5.47939"
                           zFract="0.99329972"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49675"
                           xFract="0.25399544"
                           y3="4.4378"
                           yFract="0.75308566"
                           z3="1.47259"
                           zFract="0.26695001"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0906"
                           xFract="0.01537464"
                           y3="2.86485"
                           yFract="0.48615924"
                           z3="2.76689"
                           zFract="0.50157975"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28788"
                           xFract="0.21855062"
                           y3="4.54881"
                           yFract="0.77192383"
                           z3="4.0587"
                           zFract="0.7357581"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03672"
                           xFract="0.51532523"
                           y3="5.71588"
                           yFract="0.96997324"
                           z3="5.50346"
                           zFract="0.99766311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34719"
                           xFract="0.73770933"
                           y3="1.6196"
                           yFract="0.27484284"
                           z3="1.32559"
                           zFract="0.24030196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.08038"
                           xFract="0.52273424"
                           y3="0.05032"
                           yFract="0.0085392"
                           z3="2.7366"
                           zFract="0.4960888"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.37581"
                           xFract="0.74256608"
                           y3="1.53573"
                           yFract="0.26061027"
                           z3="4.21293"
                           zFract="0.7637168"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84533"
                           xFract="0.48284673"
                           y3="3.10482"
                           yFract="0.52688166"
                           z3="5.49068"
                           zFract="0.99534636"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45071"
                           xFract="0.75527646"
                           y3="4.29718"
                           yFract="0.72922273"
                           z3="1.41062"
                           zFract="0.25571614"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.80129"
                           xFract="0.47537323"
                           y3="2.89061"
                           yFract="0.49053066"
                           z3="2.81347"
                           zFract="0.51002373"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50491"
                           xFract="0.76447409"
                           y3="4.32415"
                           yFract="0.73379949"
                           z3="4.08322"
                           zFract="0.74020306"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s8;s1s3;s2s4s10;s3s11;s4s8s9s12;s10;s2s4s6s8s10s12s13s14;s9s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.76809"
                           xFract="0.97883318"
                           y3="0.03097"
                           yFract="0.00525555"
                           z3="0.09932"
                           zFract="0.01800466"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57804"
                           xFract="0.26779019"
                           y3="1.40829"
                           yFract="0.23898396"
                           z3="1.32249"
                           zFract="0.23974"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.81142"
                           xFract="0.98618619"
                           y3="0.17331"
                           yFract="0.02941036"
                           z3="2.6810"
                           zFract="0.48600967"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50842"
                           xFract="0.25597582"
                           y3="1.29252"
                           yFract="0.21933802"
                           z3="4.19494"
                           zFract="0.76045558"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12869"
                           xFract="0.02183843"
                           y3="2.95578"
                           yFract="0.50158987"
                           z3="5.47529"
                           zFract="0.99255647"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5039"
                           xFract="0.25520878"
                           y3="4.43684"
                           yFract="0.75292275"
                           z3="1.48348"
                           zFract="0.26892414"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09116"
                           xFract="0.01546967"
                           y3="2.86029"
                           yFract="0.48538541"
                           z3="2.76511"
                           zFract="0.50125707"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.31038"
                           xFract="0.22236883"
                           y3="4.55078"
                           yFract="0.77225814"
                           z3="4.05266"
                           zFract="0.73466317"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03117"
                           xFract="0.5143834"
                           y3="5.70718"
                           yFract="0.96849687"
                           z3="5.51083"
                           zFract="0.99899914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35012"
                           xFract="0.73820654"
                           y3="1.62442"
                           yFract="0.27566078"
                           z3="1.3196"
                           zFract="0.2392161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0838"
                           xFract="0.52331461"
                           y3="0.04451"
                           yFract="0.00755326"
                           z3="2.73483"
                           zFract="0.49576793"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.38158"
                           xFract="0.74354524"
                           y3="1.53899"
                           yFract="0.26116348"
                           z3="4.21645"
                           zFract="0.7643549"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84752"
                           xFract="0.48321837"
                           y3="3.10693"
                           yFract="0.52723972"
                           z3="5.48241"
                           zFract="0.99384718"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44079"
                           xFract="0.75359306"
                           y3="4.2934"
                           yFract="0.72858127"
                           z3="1.40926"
                           zFract="0.2554696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8074"
                           xFract="0.47641009"
                           y3="2.89112"
                           yFract="0.4906172"
                           z3="2.81411"
                           zFract="0.51013975"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50008"
                           xFract="0.76365445"
                           y3="4.33443"
                           yFract="0.73554398"
                           z3="4.08537"
                           zFract="0.74059281"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s8;s1s3;s2s4s10;s3s11;s4s8s9s12;s10;s2s4s6s8s10s12s13s14;s9s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.243">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77106"
                           xFract="0.97933718"
                           y3="0.03011"
                           yFract="0.00510961"
                           z3="0.09931"
                           zFract="0.01800284"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56007"
                           xFract="0.26474072"
                           y3="1.41366"
                           yFract="0.23989524"
                           z3="1.32454"
                           zFract="0.24011162"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80087"
                           xFract="0.98439588"
                           y3="0.17195"
                           yFract="0.02917957"
                           z3="2.6823"
                           zFract="0.48624534"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50336"
                           xFract="0.25511714"
                           y3="1.28958"
                           yFract="0.21883911"
                           z3="4.19598"
                           zFract="0.76064411"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12948"
                           xFract="0.02197249"
                           y3="2.95563"
                           yFract="0.50156442"
                           z3="5.47162"
                           zFract="0.99189118"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51028"
                           xFract="0.25629145"
                           y3="4.43659"
                           yFract="0.75288033"
                           z3="1.49392"
                           zFract="0.2708167"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0917"
                           xFract="0.0155613"
                           y3="2.85537"
                           yFract="0.4845505"
                           z3="2.76328"
                           zFract="0.50092533"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.33303"
                           xFract="0.22621249"
                           y3="4.55301"
                           yFract="0.77263656"
                           z3="4.0469"
                           zFract="0.733619"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02572"
                           xFract="0.51345855"
                           y3="5.69919"
                           yFract="0.96714099"
                           z3="0.00167"
                           zFract="0.00030274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35278"
                           xFract="0.73865794"
                           y3="1.6293"
                           yFract="0.27648891"
                           z3="1.3136"
                           zFract="0.23812842"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.08709"
                           xFract="0.52387291"
                           y3="0.03837"
                           yFract="0.00651131"
                           z3="2.73327"
                           zFract="0.49548514"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.38715"
                           xFract="0.74449046"
                           y3="1.54238"
                           yFract="0.26173876"
                           z3="4.21988"
                           zFract="0.76497669"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84948"
                           xFract="0.48355098"
                           y3="3.10849"
                           yFract="0.52750445"
                           z3="5.47386"
                           zFract="0.99229724"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.43131"
                           xFract="0.75198432"
                           y3="4.28955"
                           yFract="0.72792794"
                           z3="1.40832"
                           zFract="0.25529919"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81382"
                           xFract="0.47749955"
                           y3="2.89191"
                           yFract="0.49075126"
                           z3="2.81508"
                           zFract="0.51031559"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4954"
                           xFract="0.76286026"
                           y3="4.34466"
                           yFract="0.73727999"
                           z3="4.08727"
                           zFract="0.74093724"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s6;s1s3;s2s4s10;s3s11;s4s8s12;s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.244">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77421"
                           xFract="0.97987173"
                           y3="0.02888"
                           yFract="0.00490088"
                           z3="0.09909"
                           zFract="0.01796296"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54256"
                           xFract="0.2617693"
                           y3="1.41878"
                           yFract="0.24076409"
                           z3="1.32631"
                           zFract="0.24043248"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7903"
                           xFract="0.98260217"
                           y3="0.17011"
                           yFract="0.02886732"
                           z3="2.68367"
                           zFract="0.48649369"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49857"
                           xFract="0.25430429"
                           y3="1.28698"
                           yFract="0.2183979"
                           z3="4.19711"
                           zFract="0.76084896"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13025"
                           xFract="0.02210316"
                           y3="2.9554"
                           yFract="0.50152539"
                           z3="5.46836"
                           zFract="0.99130021"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51582"
                           xFract="0.25723158"
                           y3="4.43697"
                           yFract="0.75294481"
                           z3="1.50382"
                           zFract="0.27261136"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09219"
                           xFract="0.01564446"
                           y3="2.85024"
                           yFract="0.48367995"
                           z3="2.7615"
                           zFract="0.50060265"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.35555"
                           xFract="0.23003409"
                           y3="4.55547"
                           yFract="0.77305402"
                           z3="4.04145"
                           zFract="0.73263103"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02038"
                           xFract="0.51255236"
                           y3="5.69207"
                           yFract="0.96593274"
                           z3="0.00865"
                           zFract="0.00156807"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35512"
                           xFract="0.73905503"
                           y3="1.63419"
                           yFract="0.27731873"
                           z3="1.30762"
                           zFract="0.23704437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09022"
                           xFract="0.52440407"
                           y3="0.03211"
                           yFract="0.005449"
                           z3="2.73191"
                           zFract="0.4952386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.39243"
                           xFract="0.74538646"
                           y3="1.54583"
                           yFract="0.26232422"
                           z3="4.22318"
                           zFract="0.76557491"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85112"
                           xFract="0.48382928"
                           y3="3.10946"
                           yFract="0.52766906"
                           z3="5.46512"
                           zFract="0.99071286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42239"
                           xFract="0.75047061"
                           y3="4.28565"
                           yFract="0.72726611"
                           z3="1.4078"
                           zFract="0.25520493"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8205"
                           xFract="0.47863313"
                           y3="2.89288"
                           yFract="0.49091587"
                           z3="2.81635"
                           zFract="0.51054582"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49097"
                           xFract="0.7621085"
                           y3="4.35473"
                           yFract="0.73898885"
                           z3="4.08889"
                           zFract="0.74123092"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s6;s1s3;s2s4s10;s3s11;s4s8s12;s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.245">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77751"
                           xFract="0.98043173"
                           y3="0.02723"
                           yFract="0.00462088"
                           z3="0.09866"
                           zFract="0.01788501"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5257"
                           xFract="0.2589082"
                           y3="1.42363"
                           yFract="0.24158712"
                           z3="1.32782"
                           zFract="0.24070622"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77977"
                           xFract="0.98081525"
                           y3="0.16778"
                           yFract="0.02847193"
                           z3="2.68509"
                           zFract="0.4867511"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49412"
                           xFract="0.25354913"
                           y3="1.28473"
                           yFract="0.21801608"
                           z3="4.19828"
                           zFract="0.76106105"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13104"
                           xFract="0.02223722"
                           y3="2.9552"
                           yFract="0.50149145"
                           z3="5.46547"
                           zFract="0.99077631"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52047"
                           xFract="0.25802068"
                           y3="4.43792"
                           yFract="0.75310602"
                           z3="1.51306"
                           zFract="0.27428638"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09262"
                           xFract="0.01571743"
                           y3="2.84504"
                           yFract="0.48279752"
                           z3="2.75983"
                           zFract="0.50029992"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37769"
                           xFract="0.2337912"
                           y3="4.55809"
                           yFract="0.77349863"
                           z3="4.03632"
                           zFract="0.73170107"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01519"
                           xFract="0.51167163"
                           y3="5.68598"
                           yFract="0.96489928"
                           z3="0.0154"
                           zFract="0.0027917"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35711"
                           xFract="0.73939273"
                           y3="1.6390"
                           yFract="0.27813498"
                           z3="1.30171"
                           zFract="0.23597301"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09319"
                           xFract="0.52490807"
                           y3="0.02593"
                           yFract="0.00440027"
                           z3="2.73072"
                           zFract="0.49502288"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.39737"
                           xFract="0.74622477"
                           y3="1.54926"
                           yFract="0.26290628"
                           z3="4.22635"
                           zFract="0.76614956"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85241"
                           xFract="0.48404819"
                           y3="3.10979"
                           yFract="0.52772506"
                           z3="5.4563"
                           zFract="0.98911398"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41415"
                           xFract="0.7490723"
                           y3="4.2817"
                           yFract="0.72659581"
                           z3="1.40768"
                           zFract="0.25518318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.82737"
                           xFract="0.47979896"
                           y3="2.89391"
                           yFract="0.49109066"
                           z3="2.81791"
                           zFract="0.51082861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48688"
                           xFract="0.76141444"
                           y3="4.36455"
                           yFract="0.74065528"
                           z3="4.09021"
                           zFract="0.74147021"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s6;s1s3;s2s4s10;s3s11;s4s8s12;s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.246">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78094"
                           xFract="0.98101379"
                           y3="0.0251"
                           yFract="0.00425942"
                           z3="0.09805"
                           zFract="0.01777443"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50968"
                           xFract="0.25618963"
                           y3="1.42817"
                           yFract="0.24235755"
                           z3="1.32908"
                           zFract="0.24093463"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76935"
                           xFract="0.979047"
                           y3="0.16495"
                           yFract="0.02799168"
                           z3="2.68657"
                           zFract="0.4870194"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49006"
                           xFract="0.25286016"
                           y3="1.2828"
                           yFract="0.21768856"
                           z3="4.19946"
                           zFract="0.76127496"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13186"
                           xFract="0.02237637"
                           y3="2.95517"
                           yFract="0.50148636"
                           z3="5.46292"
                           zFract="0.99031405"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52419"
                           xFract="0.25865195"
                           y3="4.43938"
                           yFract="0.75335378"
                           z3="1.52159"
                           zFract="0.2758327"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09295"
                           xFract="0.01577343"
                           y3="2.83991"
                           yFract="0.48192697"
                           z3="2.75835"
                           zFract="0.50003162"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39921"
                           xFract="0.2374431"
                           y3="4.56084"
                           yFract="0.7739653"
                           z3="4.03154"
                           zFract="0.73083455"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01015"
                           xFract="0.51081635"
                           y3="5.68103"
                           yFract="0.96405927"
                           z3="0.02193"
                           zFract="0.00397545"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35872"
                           xFract="0.73966594"
                           y3="1.6437"
                           yFract="0.27893256"
                           z3="1.29588"
                           zFract="0.23491616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09597"
                           xFract="0.52537983"
                           y3="0.02001"
                           yFract="0.00339566"
                           z3="2.72968"
                           zFract="0.49483435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40191"
                           xFract="0.7469952"
                           y3="1.55261"
                           yFract="0.26347477"
                           z3="4.22935"
                           zFract="0.7666934"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85331"
                           xFract="0.48420092"
                           y3="3.10945"
                           yFract="0.52766736"
                           z3="5.44749"
                           zFract="0.98751691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40667"
                           xFract="0.74780296"
                           y3="4.27771"
                           yFract="0.72591871"
                           z3="1.40794"
                           zFract="0.25523031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83441"
                           xFract="0.48099363"
                           y3="2.8949"
                           yFract="0.49125866"
                           z3="2.81972"
                           zFract="0.51115673"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4832"
                           xFract="0.76078995"
                           y3="4.37403"
                           yFract="0.74226402"
                           z3="4.09125"
                           zFract="0.74165874"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s6;s1s3;s2s3s4s10;s3s11;s4s8s12;s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.247">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78447"
                           xFract="0.98161283"
                           y3="0.02247"
                           yFract="0.00381311"
                           z3="0.09727"
                           zFract="0.01763303"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49461"
                           xFract="0.25363229"
                           y3="1.43237"
                           yFract="0.24307028"
                           z3="1.33014"
                           zFract="0.24112678"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75911"
                           xFract="0.97730929"
                           y3="0.16163"
                           yFract="0.02742828"
                           z3="2.6881"
                           zFract="0.48729676"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48642"
                           xFract="0.25224246"
                           y3="1.28117"
                           yFract="0.21741195"
                           z3="4.2006"
                           zFract="0.76148162"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13272"
                           xFract="0.02252231"
                           y3="2.95543"
                           yFract="0.50153048"
                           z3="5.46069"
                           zFract="0.98990979"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52696"
                           xFract="0.25912202"
                           y3="4.44125"
                           yFract="0.75367112"
                           z3="1.52934"
                           zFract="0.27723761"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09316"
                           xFract="0.01580906"
                           y3="2.83496"
                           yFract="0.48108696"
                           z3="2.75711"
                           zFract="0.49980684"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41995"
                           xFract="0.24096264"
                           y3="4.56367"
                           yFract="0.77444554"
                           z3="4.02712"
                           zFract="0.7300333"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.00528"
                           xFract="0.50998992"
                           y3="5.67731"
                           yFract="0.96342799"
                           z3="0.02823"
                           zFract="0.00511751"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35994"
                           xFract="0.73987298"
                           y3="1.64821"
                           yFract="0.27969789"
                           z3="1.29017"
                           zFract="0.23388105"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09859"
                           xFract="0.52582444"
                           y3="0.01451"
                           yFract="0.00246232"
                           z3="2.72876"
                           zFract="0.49466757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40603"
                           xFract="0.74769436"
                           y3="1.55582"
                           yFract="0.2640195"
                           z3="4.23218"
                           zFract="0.76720642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85377"
                           xFract="0.48427898"
                           y3="3.10842"
                           yFract="0.52749257"
                           z3="5.43878"
                           zFract="0.98593797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40002"
                           xFract="0.74667447"
                           y3="4.27368"
                           yFract="0.72523483"
                           z3="1.40854"
                           zFract="0.25533908"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84156"
                           xFract="0.48220697"
                           y3="2.89575"
                           yFract="0.4914029"
                           z3="2.82176"
                           zFract="0.51152654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4800"
                           xFract="0.76024691"
                           y3="4.3831"
                           yFract="0.74380318"
                           z3="4.09202"
                           zFract="0.74179832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s6;s1s3;s2s3s4s10;s3s11;s4s8s12;s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.248">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78806"
                           xFract="0.98222204"
                           y3="0.0193"
                           yFract="0.00327517"
                           z3="0.09634"
                           zFract="0.01746444"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4806"
                           xFract="0.25125482"
                           y3="1.43621"
                           yFract="0.24372192"
                           z3="1.33101"
                           zFract="0.2412845"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7491"
                           xFract="0.97561061"
                           y3="0.15782"
                           yFract="0.02678173"
                           z3="2.68968"
                           zFract="0.48758318"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48323"
                           xFract="0.25170112"
                           y3="1.27985"
                           yFract="0.21718795"
                           z3="4.20165"
                           zFract="0.76167197"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13364"
                           xFract="0.02267844"
                           y3="2.95607"
                           yFract="0.50163908"
                           z3="5.45873"
                           zFract="0.98955449"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52876"
                           xFract="0.25942747"
                           y3="4.44347"
                           yFract="0.75404785"
                           z3="1.53627"
                           zFract="0.27849388"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09324"
                           xFract="0.01582264"
                           y3="2.8303"
                           yFract="0.48029617"
                           z3="2.75618"
                           zFract="0.49963825"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43976"
                           xFract="0.24432435"
                           y3="4.56654"
                           yFract="0.77493258"
                           z3="4.02306"
                           zFract="0.7292973"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0006"
                           xFract="0.50919574"
                           y3="5.67488"
                           yFract="0.96301563"
                           z3="0.03432"
                           zFract="0.0062215"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36076"
                           xFract="0.74001213"
                           y3="1.6525"
                           yFract="0.2804259"
                           z3="1.2846"
                           zFract="0.23287133"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10103"
                           xFract="0.5262385"
                           y3="0.00959"
                           yFract="0.0016274"
                           z3="2.72793"
                           zFract="0.49451711"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4097"
                           xFract="0.74831715"
                           y3="1.55885"
                           yFract="0.26453368"
                           z3="4.23482"
                           zFract="0.767685"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85378"
                           xFract="0.48428068"
                           y3="3.1067"
                           yFract="0.52720069"
                           z3="5.43024"
                           zFract="0.98438984"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39423"
                           xFract="0.74569192"
                           y3="4.2696"
                           yFract="0.72454246"
                           z3="1.40945"
                           zFract="0.25550404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84877"
                           xFract="0.48343049"
                           y3="2.8964"
                           yFract="0.49151321"
                           z3="2.82399"
                           zFract="0.51193079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47732"
                           xFract="0.75979212"
                           y3="4.39169"
                           yFract="0.74526089"
                           z3="4.09254"
                           zFract="0.74189259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s6;s1s3;s2s3s4s10;s3s11;s4s8s12;s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.249">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79169"
                           xFract="0.98283805"
                           y3="0.01556"
                           yFract="0.0026405"
                           z3="0.09527"
                           zFract="0.01727047"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46772"
                           xFract="0.24906911"
                           y3="1.43967"
                           yFract="0.24430908"
                           z3="1.33173"
                           zFract="0.24141502"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73937"
                           xFract="0.97395945"
                           y3="0.15354"
                           yFract="0.02605543"
                           z3="2.69129"
                           zFract="0.48787504"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4805"
                           xFract="0.25123785"
                           y3="1.27881"
                           yFract="0.21701146"
                           z3="4.20257"
                           zFract="0.76183874"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13464"
                           xFract="0.02284813"
                           y3="2.95717"
                           yFract="0.50182575"
                           z3="5.4570"
                           zFract="0.98924087"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5296"
                           xFract="0.25957002"
                           y3="4.44597"
                           yFract="0.75447209"
                           z3="1.54235"
                           zFract="0.27959605"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09316"
                           xFract="0.01580906"
                           y3="2.82602"
                           yFract="0.47956986"
                           z3="2.75559"
                           zFract="0.49953129"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45851"
                           xFract="0.24750619"
                           y3="4.56942"
                           yFract="0.77542131"
                           z3="4.01937"
                           zFract="0.72862838"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99614"
                           xFract="0.50843888"
                           y3="5.67379"
                           yFract="0.96283066"
                           z3="0.04023"
                           zFract="0.00729286"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36118"
                           xFract="0.7400834"
                           y3="1.65652"
                           yFract="0.28110808"
                           z3="1.27917"
                           zFract="0.23188698"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1033"
                           xFract="0.52662372"
                           y3="0.00536"
                           yFract="0.00090958"
                           z3="2.72717"
                           zFract="0.49437934"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41292"
                           xFract="0.74886358"
                           y3="1.56163"
                           yFract="0.26500544"
                           z3="4.23727"
                           zFract="0.76812913"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85333"
                           xFract="0.48420431"
                           y3="3.10431"
                           yFract="0.52679511"
                           z3="5.42193"
                           zFract="0.98288341"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38934"
                           xFract="0.7448621"
                           y3="4.26547"
                           yFract="0.72384161"
                           z3="1.41064"
                           zFract="0.25571976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85602"
                           xFract="0.4846608"
                           y3="2.89676"
                           yFract="0.4915743"
                           z3="2.82637"
                           zFract="0.51236224"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47517"
                           xFract="0.75942727"
                           y3="4.39977"
                           yFract="0.74663205"
                           z3="4.09286"
                           zFract="0.7419506"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s6;s1s3;s2s3s4s10;s3s11;s4s8s12;s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79534"
                           xFract="0.98345745"
                           y3="0.01123"
                           yFract="0.00190571"
                           z3="0.09408"
                           zFract="0.01705475"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45602"
                           xFract="0.24708364"
                           y3="1.44274"
                           yFract="0.24483005"
                           z3="1.33233"
                           zFract="0.24152378"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72995"
                           xFract="0.9723609"
                           y3="0.14881"
                           yFract="0.02525276"
                           z3="2.69292"
                           zFract="0.48817052"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47822"
                           xFract="0.25085094"
                           y3="1.27803"
                           yFract="0.2168791"
                           z3="4.20334"
                           zFract="0.76197833"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13571"
                           xFract="0.02302971"
                           y3="2.95882"
                           yFract="0.50210575"
                           z3="5.45547"
                           zFract="0.98896352"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52948"
                           xFract="0.25954965"
                           y3="4.44867"
                           yFract="0.75493028"
                           z3="1.54756"
                           zFract="0.28054052"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09293"
                           xFract="0.01577003"
                           y3="2.82217"
                           yFract="0.47891653"
                           z3="2.7554"
                           zFract="0.49949685"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47612"
                           xFract="0.25049457"
                           y3="4.57228"
                           yFract="0.77590664"
                           z3="4.01604"
                           zFract="0.72802472"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99191"
                           xFract="0.50772106"
                           y3="5.67407"
                           yFract="0.96287817"
                           z3="0.04599"
                           zFract="0.00833703"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36122"
                           xFract="0.74009019"
                           y3="1.66024"
                           yFract="0.28173936"
                           z3="1.27388"
                           zFract="0.23092801"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10542"
                           xFract="0.52698348"
                           y3="0.00193"
                           yFract="0.00032752"
                           z3="2.72643"
                           zFract="0.49424519"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41569"
                           xFract="0.74933364"
                           y3="1.56413"
                           yFract="0.26542969"
                           z3="4.23953"
                           zFract="0.76853882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85241"
                           xFract="0.48404819"
                           y3="3.10125"
                           yFract="0.52627584"
                           z3="5.41392"
                           zFract="0.98143136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38534"
                           xFract="0.7441833"
                           y3="4.26129"
                           yFract="0.72313227"
                           z3="1.41204"
                           zFract="0.25597355"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86327"
                           xFract="0.48589111"
                           y3="2.8968"
                           yFract="0.49158109"
                           z3="2.82887"
                           zFract="0.51281544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47357"
                           xFract="0.75915576"
                           y3="4.4073"
                           yFract="0.74790987"
                           z3="4.09301"
                           zFract="0.74197779"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s6;s1s3;s2s3s4s10;s3s11;s4s8s12;s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.251">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7990"
                           xFract="0.98407854"
                           y3="0.00629"
                           yFract="0.0010674"
                           z3="0.09278"
                           zFract="0.01681909"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4455"
                           xFract="0.24529842"
                           y3="1.44541"
                           yFract="0.24528315"
                           z3="1.33282"
                           zFract="0.24161261"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72087"
                           xFract="0.97082004"
                           y3="0.14365"
                           yFract="0.02437711"
                           z3="2.69454"
                           zFract="0.48846419"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47639"
                           xFract="0.25054039"
                           y3="1.27749"
                           yFract="0.21678746"
                           z3="4.20392"
                           zFract="0.76208347"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13688"
                           xFract="0.02322826"
                           y3="2.96107"
                           yFract="0.50248757"
                           z3="5.45411"
                           zFract="0.98871698"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52841"
                           xFract="0.25936808"
                           y3="4.45153"
                           yFract="0.75541561"
                           z3="1.55191"
                           zFract="0.28132908"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09251"
                           xFract="0.01569876"
                           y3="2.81882"
                           yFract="0.47834804"
                           z3="2.75563"
                           zFract="0.49953854"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49255"
                           xFract="0.25328271"
                           y3="4.57511"
                           yFract="0.77638689"
                           z3="4.01306"
                           zFract="0.72748451"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98793"
                           xFract="0.50704566"
                           y3="5.67571"
                           yFract="0.96315648"
                           z3="0.05163"
                           zFract="0.00935945"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3609"
                           xFract="0.74003589"
                           y3="1.66363"
                           yFract="0.28231464"
                           z3="1.26874"
                           zFract="0.22999624"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10739"
                           xFract="0.52731778"
                           y3="5.89222"
                           yFract="0.99989779"
                           z3="2.72568"
                           zFract="0.49410923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41802"
                           xFract="0.74972903"
                           y3="1.56631"
                           yFract="0.26579963"
                           z3="4.24161"
                           zFract="0.76891588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85101"
                           xFract="0.48381062"
                           y3="3.09755"
                           yFract="0.52564795"
                           z3="5.40624"
                           zFract="0.98003914"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38223"
                           xFract="0.74365554"
                           y3="4.25706"
                           yFract="0.72241445"
                           z3="1.41363"
                           zFract="0.25626179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87051"
                           xFract="0.48711973"
                           y3="2.89647"
                           yFract="0.49152509"
                           z3="2.83145"
                           zFract="0.51328314"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4725"
                           xFract="0.75897418"
                           y3="4.41425"
                           yFract="0.74908927"
                           z3="4.09305"
                           zFract="0.74198504"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s6;s1s3;s6s8s9;s3;s4s8s12;s9s10s11;s2s4s6s8s10s12s13s14;s11s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.252">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80265"
                           xFract="0.98469794"
                           y3="0.00073"
                           yFract="0.00012388"
                           z3="0.09137"
                           zFract="0.01656349"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43618"
                           xFract="0.24371683"
                           y3="1.44766"
                           yFract="0.24566497"
                           z3="1.33324"
                           zFract="0.24168875"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71214"
                           xFract="0.96933857"
                           y3="0.1381"
                           yFract="0.02343529"
                           z3="2.69616"
                           zFract="0.48875787"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47499"
                           xFract="0.25030281"
                           y3="1.27718"
                           yFract="0.21673486"
                           z3="4.20428"
                           zFract="0.76214873"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13814"
                           xFract="0.02344208"
                           y3="2.96399"
                           yFract="0.50298309"
                           z3="5.45289"
                           zFract="0.98849582"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52641"
                           xFract="0.25902868"
                           y3="4.45449"
                           yFract="0.75591792"
                           z3="1.55539"
                           zFract="0.28195993"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09191"
                           xFract="0.01559694"
                           y3="2.81601"
                           yFract="0.47787119"
                           z3="2.75632"
                           zFract="0.49966363"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50775"
                           xFract="0.25586212"
                           y3="4.57789"
                           yFract="0.77685865"
                           z3="4.01044"
                           zFract="0.72700956"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98421"
                           xFract="0.50641439"
                           y3="5.67874"
                           yFract="0.96367066"
                           z3="0.05719"
                           zFract="0.01036736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36023"
                           xFract="0.73992219"
                           y3="1.66666"
                           yFract="0.28282882"
                           z3="1.26375"
                           zFract="0.22909165"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10923"
                           xFract="0.52763003"
                           y3="5.89066"
                           yFract="0.99963306"
                           z3="2.72488"
                           zFract="0.49396421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41995"
                           xFract="0.75005655"
                           y3="1.56814"
                           yFract="0.26611018"
                           z3="4.24352"
                           zFract="0.76926213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84913"
                           xFract="0.48349158"
                           y3="3.09323"
                           yFract="0.52491486"
                           z3="5.39895"
                           zFract="0.97871761"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3800"
                           xFract="0.74327712"
                           y3="4.25276"
                           yFract="0.72168475"
                           z3="1.41535"
                           zFract="0.25657359"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87769"
                           xFract="0.48833816"
                           y3="2.89574"
                           yFract="0.49140121"
                           z3="2.83408"
                           zFract="0.5137599"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47195"
                           xFract="0.75888085"
                           y3="4.42061"
                           yFract="0.75016855"
                           z3="4.0930"
                           zFract="0.74197598"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s6;s5s6s7;s6;s1s3;s6s8s9;s3;s4s8s12;s9s10s11;s2s4s6s8s10s12s13s14;s11s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.253">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80631"
                           xFract="0.98531903"
                           y3="5.88735"
                           yFract="0.99907136"
                           z3="0.08987"
                           zFract="0.01629157"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42806"
                           xFract="0.24233889"
                           y3="1.44949"
                           yFract="0.24597551"
                           z3="1.33361"
                           zFract="0.24175582"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70379"
                           xFract="0.9679216"
                           y3="0.13217"
                           yFract="0.02242898"
                           z3="2.69774"
                           zFract="0.48904429"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47401"
                           xFract="0.25013651"
                           y3="1.27707"
                           yFract="0.21671619"
                           z3="4.2044"
                           zFract="0.76217048"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1395"
                           xFract="0.02367287"
                           y3="2.96763"
                           yFract="0.50360079"
                           z3="5.45177"
                           zFract="0.98829278"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52349"
                           xFract="0.25853316"
                           y3="4.4575"
                           yFract="0.75642871"
                           z3="1.55801"
                           zFract="0.28243489"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09111"
                           xFract="0.01546118"
                           y3="2.81378"
                           yFract="0.47749276"
                           z3="2.7575"
                           zFract="0.49987754"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52172"
                           xFract="0.2582328"
                           y3="4.58061"
                           yFract="0.77732023"
                           z3="4.00817"
                           zFract="0.72659806"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98077"
                           xFract="0.50583062"
                           y3="5.68313"
                           yFract="0.96441564"
                           z3="0.06271"
                           zFract="0.01136802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35925"
                           xFract="0.73975588"
                           y3="1.66932"
                           yFract="0.28328022"
                           z3="1.25888"
                           zFract="0.22820882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11095"
                           xFract="0.52792191"
                           y3="5.89014"
                           yFract="0.99954481"
                           z3="2.72399"
                           zFract="0.49380287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4215"
                           xFract="0.75031958"
                           y3="1.56958"
                           yFract="0.26635454"
                           z3="4.24526"
                           zFract="0.76957755"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84678"
                           xFract="0.48309279"
                           y3="3.08831"
                           yFract="0.52407994"
                           z3="5.39209"
                           zFract="0.97747404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37863"
                           xFract="0.74304463"
                           y3="4.24839"
                           yFract="0.72094317"
                           z3="1.41716"
                           zFract="0.2569017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88481"
                           xFract="0.48954641"
                           y3="2.89459"
                           yFract="0.49120605"
                           z3="2.83671"
                           zFract="0.51423666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4719"
                           xFract="0.75887236"
                           y3="4.42635"
                           yFract="0.75114262"
                           z3="4.09293"
                           zFract="0.74196329"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s6;s5s6s7;s6;s3;s6s8s9;s3;s4s8s12;s1s9s10s11;s2s4s6s8s10s12s13s14;s11s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.254">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80996"
                           xFract="0.98593843"
                           y3="5.88048"
                           yFract="0.99790553"
                           z3="0.08828"
                           zFract="0.01600333"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42114"
                           xFract="0.24116458"
                           y3="1.45088"
                           yFract="0.24621139"
                           z3="1.33394"
                           zFract="0.24181564"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69584"
                           xFract="0.9665725"
                           y3="0.1259"
                           yFract="0.02136497"
                           z3="2.69927"
                           zFract="0.48932164"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47341"
                           xFract="0.25003469"
                           y3="1.27717"
                           yFract="0.21673316"
                           z3="4.20425"
                           zFract="0.76214329"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14099"
                           xFract="0.02392572"
                           y3="2.97204"
                           yFract="0.50434916"
                           z3="5.45075"
                           zFract="0.98810788"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51967"
                           xFract="0.25788492"
                           y3="4.46052"
                           yFract="0.7569412"
                           z3="1.55979"
                           zFract="0.28275756"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0901"
                           xFract="0.01528979"
                           y3="2.81214"
                           yFract="0.47721446"
                           z3="2.75919"
                           zFract="0.5001839"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53444"
                           xFract="0.26039136"
                           y3="4.58325"
                           yFract="0.77776823"
                           z3="4.00625"
                           zFract="0.72625"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.97764"
                           xFract="0.50529947"
                           y3="5.68889"
                           yFract="0.9653931"
                           z3="0.06824"
                           zFract="0.0123705"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35798"
                           xFract="0.73954037"
                           y3="1.67157"
                           yFract="0.28366204"
                           z3="1.25414"
                           zFract="0.22734956"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11257"
                           xFract="0.52819682"
                           y3="5.89073"
                           yFract="0.99964494"
                           z3="2.72298"
                           zFract="0.49361978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4227"
                           xFract="0.75052322"
                           y3="1.5706"
                           yFract="0.26652763"
                           z3="4.24685"
                           zFract="0.76986579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84394"
                           xFract="0.48261085"
                           y3="3.08282"
                           yFract="0.5231483"
                           z3="5.38569"
                           zFract="0.97631385"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37808"
                           xFract="0.7429513"
                           y3="4.24395"
                           yFract="0.72018971"
                           z3="1.41901"
                           zFract="0.25723707"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89183"
                           xFract="0.49073769"
                           y3="2.8930"
                           yFract="0.49093623"
                           z3="2.8393"
                           zFract="0.51470618"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47229"
                           xFract="0.75893854"
                           y3="4.43146"
                           yFract="0.75200978"
                           z3="4.0929"
                           zFract="0.74195785"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s6;s5s6s7;s6;s3;s6s8s9;s3;s4s8s12;s1s9s10s11;s2s4s6s8s10s12s13s14;s11s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.255">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8136"
                           xFract="0.98655613"
                           y3="5.87294"
                           yFract="0.99662601"
                           z3="0.0866"
                           zFract="0.01569878"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41538"
                           xFract="0.24018712"
                           y3="1.45184"
                           yFract="0.2463743"
                           z3="1.33426"
                           zFract="0.24187365"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68831"
                           xFract="0.96529467"
                           y3="0.11932"
                           yFract="0.02024836"
                           z3="2.70074"
                           zFract="0.48958812"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47318"
                           xFract="0.24999566"
                           y3="1.27744"
                           yFract="0.21677898"
                           z3="4.2038"
                           zFract="0.76206172"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14259"
                           xFract="0.02419723"
                           y3="2.97725"
                           yFract="0.50523329"
                           z3="5.44979"
                           zFract="0.98793385"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51496"
                           xFract="0.25708564"
                           y3="4.46351"
                           yFract="0.7574486"
                           z3="1.56073"
                           zFract="0.28292797"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08888"
                           xFract="0.01508276"
                           y3="2.81113"
                           yFract="0.47704306"
                           z3="2.76142"
                           zFract="0.50058815"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54592"
                           xFract="0.26233949"
                           y3="4.58583"
                           yFract="0.77820605"
                           z3="4.00466"
                           zFract="0.72596177"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.97484"
                           xFract="0.50482432"
                           y3="5.69601"
                           yFract="0.96660135"
                           z3="0.0738"
                           zFract="0.01337841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35646"
                           xFract="0.73928243"
                           y3="1.6734"
                           yFract="0.28397259"
                           z3="1.24952"
                           zFract="0.22651205"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11408"
                           xFract="0.52845306"
                           y3="5.89246"
                           yFract="0.99993851"
                           z3="2.72179"
                           zFract="0.49340405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42359"
                           xFract="0.75067425"
                           y3="1.57116"
                           yFract="0.26662267"
                           z3="4.24829"
                           zFract="0.77012683"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84063"
                           xFract="0.48204915"
                           y3="3.07679"
                           yFract="0.52212502"
                           z3="5.37981"
                           zFract="0.97524793"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37833"
                           xFract="0.74299372"
                           y3="4.23943"
                           yFract="0.71942267"
                           z3="1.42084"
                           zFract="0.25756881"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89873"
                           xFract="0.4919086"
                           y3="2.89096"
                           yFract="0.49059005"
                           z3="2.84182"
                           zFract="0.515163"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47309"
                           xFract="0.7590743"
                           y3="4.43593"
                           yFract="0.75276833"
                           z3="4.09294"
                           zFract="0.7419651"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s6;s5s6s7;s6;s3;s6s8s9;s3;s4s8s12;s1s9s10s11;s2s4s6s8s10s12s13s14;s11s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.256">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81726"
                           xFract="0.98717723"
                           y3="5.86471"
                           yFract="0.99522939"
                           z3="0.08483"
                           zFract="0.01537792"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41078"
                           xFract="0.23940651"
                           y3="1.45235"
                           yFract="0.24646085"
                           z3="1.33459"
                           zFract="0.24193348"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68123"
                           xFract="0.96409321"
                           y3="0.11246"
                           yFract="0.01908423"
                           z3="2.7021"
                           zFract="0.48983466"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47328"
                           xFract="0.25001263"
                           y3="1.27788"
                           yFract="0.21685364"
                           z3="4.20304"
                           zFract="0.76192394"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14433"
                           xFract="0.02449251"
                           y3="2.98331"
                           yFract="0.50626166"
                           z3="5.44888"
                           zFract="0.98776889"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50939"
                           xFract="0.25614042"
                           y3="4.46645"
                           yFract="0.75794751"
                           z3="1.56084"
                           zFract="0.28294791"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08744"
                           xFract="0.01483839"
                           y3="2.81076"
                           yFract="0.47698027"
                           z3="2.76421"
                           zFract="0.50109392"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55615"
                           xFract="0.2640755"
                           y3="4.58833"
                           yFract="0.7786303"
                           z3="4.0034"
                           zFract="0.72573335"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9724"
                           xFract="0.50441025"
                           y3="5.70448"
                           yFract="0.96803869"
                           z3="0.07944"
                           zFract="0.01440082"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35474"
                           xFract="0.73899055"
                           y3="1.67479"
                           yFract="0.28420847"
                           z3="1.2450"
                           zFract="0.22569267"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11549"
                           xFract="0.52869234"
                           y3="0.00257"
                           yFract="0.00043612"
                           z3="2.72039"
                           zFract="0.49315026"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4242"
                           xFract="0.75077777"
                           y3="1.57123"
                           yFract="0.26663454"
                           z3="4.24961"
                           zFract="0.77036612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83682"
                           xFract="0.4814026"
                           y3="3.07024"
                           yFract="0.5210135"
                           z3="5.37447"
                           zFract="0.9742799"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37935"
                           xFract="0.74316681"
                           y3="4.23482"
                           yFract="0.71864037"
                           z3="1.42263"
                           zFract="0.2578933"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9055"
                           xFract="0.49305746"
                           y3="2.88847"
                           yFract="0.4901675"
                           z3="2.84423"
                           zFract="0.51559988"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47423"
                           xFract="0.75926776"
                           y3="4.43972"
                           yFract="0.75341148"
                           z3="4.09313"
                           zFract="0.74199954"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s6;s5s6s7;s6;s3;s2s3s4s10;s3s11;s4s8s12;s1s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.257">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82093"
                           xFract="0.98780002"
                           y3="5.85578"
                           yFract="0.99371399"
                           z3="0.08297"
                           zFract="0.01504074"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40731"
                           xFract="0.23881765"
                           y3="1.45243"
                           yFract="0.24647443"
                           z3="1.33495"
                           zFract="0.24199874"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.67464"
                           xFract="0.9629749"
                           y3="0.10536"
                           yFract="0.01787938"
                           z3="2.70335"
                           zFract="0.49006126"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47366"
                           xFract="0.25007711"
                           y3="1.27848"
                           yFract="0.21695546"
                           z3="4.20193"
                           zFract="0.76172272"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14621"
                           xFract="0.02481154"
                           y3="2.99024"
                           yFract="0.50743766"
                           z3="5.44801"
                           zFract="0.98761117"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50298"
                           xFract="0.25505266"
                           y3="4.46931"
                           yFract="0.75843284"
                           z3="1.56014"
                           zFract="0.28282101"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08576"
                           xFract="0.0145533"
                           y3="2.81103"
                           yFract="0.47702609"
                           z3="2.76759"
                           zFract="0.50170664"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56514"
                           xFract="0.26560108"
                           y3="4.59077"
                           yFract="0.77904436"
                           z3="4.00248"
                           zFract="0.72556658"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.97034"
                           xFract="0.50406067"
                           y3="5.7143"
                           yFract="0.96970512"
                           z3="0.08519"
                           zFract="0.01544318"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35286"
                           xFract="0.73867151"
                           y3="1.6757"
                           yFract="0.28436289"
                           z3="1.24058"
                           zFract="0.22489141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11681"
                           xFract="0.52891634"
                           y3="0.00674"
                           yFract="0.00114376"
                           z3="2.71874"
                           zFract="0.49285115"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42458"
                           xFract="0.75084225"
                           y3="1.57078"
                           yFract="0.26655818"
                           z3="4.25082"
                           zFract="0.77058547"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83252"
                           xFract="0.4806729"
                           y3="3.0632"
                           yFract="0.51981883"
                           z3="5.36973"
                           zFract="0.97342063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3811"
                           xFract="0.74346379"
                           y3="4.23014"
                           yFract="0.71784618"
                           z3="1.42432"
                           zFract="0.25819966"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9121"
                           xFract="0.49417746"
                           y3="2.88552"
                           yFract="0.48966689"
                           z3="2.8465"
                           zFract="0.51601139"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47564"
                           xFract="0.75950703"
                           y3="4.4428"
                           yFract="0.75393415"
                           z3="4.0935"
                           zFract="0.74206661"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a13" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s3;s2s3s4s10;s3s11;s4s5s8s12;s1s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.258">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82462"
                           xFract="0.9884262"
                           y3="5.84613"
                           yFract="0.99207641"
                           z3="0.08102"
                           zFract="0.01468724"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40494"
                           xFract="0.23841547"
                           y3="1.45205"
                           yFract="0.24640994"
                           z3="1.33535"
                           zFract="0.24207125"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.66856"
                           xFract="0.96194314"
                           y3="0.09805"
                           yFract="0.01663889"
                           z3="2.70445"
                           zFract="0.49026067"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4743"
                           xFract="0.25018572"
                           y3="1.27923"
                           yFract="0.21708274"
                           z3="4.20045"
                           zFract="0.76145443"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14825"
                           xFract="0.02515772"
                           y3="2.99806"
                           yFract="0.5087647"
                           z3="5.44716"
                           zFract="0.98745709"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49574"
                           xFract="0.25382404"
                           y3="4.47207"
                           yFract="0.75890121"
                           z3="1.55863"
                           zFract="0.28254728"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08385"
                           xFract="0.01422917"
                           y3="2.81195"
                           yFract="0.47718221"
                           z3="2.77158"
                           zFract="0.50242995"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57293"
                           xFract="0.26692303"
                           y3="4.59315"
                           yFract="0.77944824"
                           z3="4.00188"
                           zFract="0.72545781"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96869"
                           xFract="0.50378067"
                           y3="5.72547"
                           yFract="0.97160065"
                           z3="0.09107"
                           zFract="0.0165091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35088"
                           xFract="0.73833551"
                           y3="1.67612"
                           yFract="0.28443416"
                           z3="1.23625"
                           zFract="0.22410647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11803"
                           xFract="0.52912337"
                           y3="0.01219"
                           yFract="0.00206862"
                           z3="2.7168"
                           zFract="0.49249947"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42479"
                           xFract="0.75087789"
                           y3="1.56975"
                           yFract="0.26638339"
                           z3="4.25195"
                           zFract="0.77079031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82771"
                           xFract="0.47985665"
                           y3="3.0557"
                           yFract="0.51854609"
                           z3="5.36562"
                           zFract="0.97267558"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38354"
                           xFract="0.74387785"
                           y3="4.22538"
                           yFract="0.71703842"
                           z3="1.42588"
                           zFract="0.25848246"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9185"
                           xFract="0.49526353"
                           y3="2.88213"
                           yFract="0.48909162"
                           z3="2.84859"
                           zFract="0.51639026"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47725"
                           xFract="0.75978025"
                           y3="4.44515"
                           yFract="0.75433294"
                           z3="4.09411"
                           zFract="0.74217719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s3;s2s3s4s10;s3s11;s4s5s8s12;s1s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.259">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82834"
                           xFract="0.98905748"
                           y3="5.83577"
                           yFract="0.99031833"
                           z3="0.07898"
                           zFract="0.01431744"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40365"
                           xFract="0.23819656"
                           y3="1.45124"
                           yFract="0.24627249"
                           z3="1.33583"
                           zFract="0.24215826"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.66306"
                           xFract="0.9610098"
                           y3="0.09057"
                           yFract="0.01536955"
                           z3="2.70537"
                           zFract="0.49042745"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47515"
                           xFract="0.25032996"
                           y3="1.28011"
                           yFract="0.21723207"
                           z3="4.19858"
                           zFract="0.76111544"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15044"
                           xFract="0.02552936"
                           y3="3.00679"
                           yFract="0.51024617"
                           z3="5.44631"
                           zFract="0.987303"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48772"
                           xFract="0.25246307"
                           y3="4.47469"
                           yFract="0.75934582"
                           z3="1.55633"
                           zFract="0.28213034"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08171"
                           xFract="0.01386602"
                           y3="2.81353"
                           yFract="0.47745034"
                           z3="2.77619"
                           zFract="0.50326564"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57953"
                           xFract="0.26804304"
                           y3="4.59546"
                           yFract="0.77984024"
                           z3="4.00159"
                           zFract="0.72540524"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96747"
                           xFract="0.50357364"
                           y3="5.73798"
                           yFract="0.97372357"
                           z3="0.09711"
                           zFract="0.01760403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34887"
                           xFract="0.73799442"
                           y3="1.67604"
                           yFract="0.28442059"
                           z3="1.23202"
                           zFract="0.22333966"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11913"
                           xFract="0.52931004"
                           y3="0.01893"
                           yFract="0.00321238"
                           z3="2.71454"
                           zFract="0.49208978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42487"
                           xFract="0.75089147"
                           y3="1.56812"
                           yFract="0.26610678"
                           z3="4.25302"
                           zFract="0.77098428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82239"
                           xFract="0.47895386"
                           y3="3.04776"
                           yFract="0.51719869"
                           z3="5.36221"
                           zFract="0.97205741"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38663"
                           xFract="0.74440222"
                           y3="4.22056"
                           yFract="0.71622047"
                           z3="1.42725"
                           zFract="0.25873081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92468"
                           xFract="0.49631227"
                           y3="2.8783"
                           yFract="0.48844167"
                           z3="2.85045"
                           zFract="0.51672744"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47896"
                           xFract="0.76007043"
                           y3="4.44673"
                           yFract="0.75460106"
                           z3="4.09502"
                           zFract="0.74234216"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s3;s2s3s4s10;s3s11;s4s5s8s12;s1s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.260">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83209"
                           xFract="0.98969385"
                           y3="5.82472"
                           yFract="0.98844317"
                           z3="0.07683"
                           zFract="0.01392768"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40338"
                           xFract="0.23815074"
                           y3="1.44999"
                           yFract="0.24606036"
                           z3="1.33641"
                           zFract="0.2422634"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.65817"
                           xFract="0.96017997"
                           y3="0.08296"
                           yFract="0.01407814"
                           z3="2.70608"
                           zFract="0.49055616"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47615"
                           xFract="0.25049966"
                           y3="1.28112"
                           yFract="0.21740347"
                           z3="4.19627"
                           zFract="0.76069668"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15281"
                           xFract="0.02593155"
                           y3="3.01643"
                           yFract="0.51188205"
                           z3="5.44547"
                           zFract="0.98715072"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47894"
                           xFract="0.25097312"
                           y3="4.47717"
                           yFract="0.75976667"
                           z3="1.55324"
                           zFract="0.28157018"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07934"
                           xFract="0.01346384"
                           y3="2.81577"
                           yFract="0.47783046"
                           z3="2.78144"
                           zFract="0.50421736"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58496"
                           xFract="0.2689645"
                           y3="4.59773"
                           yFract="0.78022546"
                           z3="4.00162"
                           zFract="0.72541068"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96672"
                           xFract="0.50344637"
                           y3="5.75179"
                           yFract="0.9760671"
                           z3="0.10332"
                           zFract="0.01872977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3469"
                           xFract="0.73766011"
                           y3="1.67543"
                           yFract="0.28431707"
                           z3="1.22788"
                           zFract="0.22258917"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1201"
                           xFract="0.52947464"
                           y3="0.02697"
                           yFract="0.00457675"
                           z3="2.71192"
                           zFract="0.49161483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42487"
                           xFract="0.75089147"
                           y3="1.56584"
                           yFract="0.26571987"
                           z3="4.25405"
                           zFract="0.771171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.81656"
                           xFract="0.47796452"
                           y3="3.03942"
                           yFract="0.51578341"
                           z3="5.35955"
                           zFract="0.97157521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39033"
                           xFract="0.7450301"
                           y3="4.21568"
                           yFract="0.71539235"
                           z3="1.42841"
                           zFract="0.2589411"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93059"
                           xFract="0.49731518"
                           y3="2.87404"
                           yFract="0.48771876"
                           z3="2.85205"
                           zFract="0.51701749"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48066"
                           xFract="0.76035892"
                           y3="4.44751"
                           yFract="0.75473343"
                           z3="4.09626"
                           zFract="0.74256695"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s3;s2s3s4s10;s3s11;s4s5s8s12;s1s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.261">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8359"
                           xFract="0.9903404"
                           y3="5.8130"
                           yFract="0.98645431"
                           z3="0.07457"
                           zFract="0.01351799"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40409"
                           xFract="0.23827123"
                           y3="1.44832"
                           yFract="0.24577697"
                           z3="1.33711"
                           zFract="0.2423903"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.65397"
                           xFract="0.95946724"
                           y3="0.07527"
                           yFract="0.01277317"
                           z3="2.70655"
                           zFract="0.49064136"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47723"
                           xFract="0.25068294"
                           y3="1.28223"
                           yFract="0.21759183"
                           z3="4.19352"
                           zFract="0.76019817"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15535"
                           xFract="0.02636258"
                           y3="3.02696"
                           yFract="0.51366897"
                           z3="5.44462"
                           zFract="0.98699664"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46948"
                           xFract="0.24936778"
                           y3="4.47948"
                           yFract="0.76015867"
                           z3="1.54939"
                           zFract="0.28087226"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07675"
                           xFract="0.01302432"
                           y3="2.81867"
                           yFract="0.47832258"
                           z3="2.78733"
                           zFract="0.5052851"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58926"
                           xFract="0.2696942"
                           y3="4.59997"
                           yFract="0.78060558"
                           z3="4.00193"
                           zFract="0.72546687"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96647"
                           xFract="0.50340394"
                           y3="5.76689"
                           yFract="0.97862954"
                           z3="0.1097"
                           zFract="0.01988633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34507"
                           xFract="0.73734957"
                           y3="1.6743"
                           yFract="0.28412531"
                           z3="1.22384"
                           zFract="0.2218568"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12092"
                           xFract="0.5296138"
                           y3="0.03631"
                           yFract="0.00616173"
                           z3="2.70893"
                           zFract="0.4910728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42487"
                           xFract="0.75089147"
                           y3="1.56286"
                           yFract="0.26521417"
                           z3="4.25507"
                           zFract="0.7713559"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.81021"
                           xFract="0.47688694"
                           y3="3.03071"
                           yFract="0.51430534"
                           z3="5.3577"
                           zFract="0.97123984"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39459"
                           xFract="0.74575301"
                           y3="4.21077"
                           yFract="0.71455913"
                           z3="1.42931"
                           zFract="0.25910425"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93619"
                           xFract="0.49826549"
                           y3="2.8694"
                           yFract="0.48693136"
                           z3="2.85335"
                           zFract="0.51725315"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48223"
                           xFract="0.76062534"
                           y3="4.44743"
                           yFract="0.75471985"
                           z3="4.09789"
                           zFract="0.74286243"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s3;s2s3s4s10;s3s11;s4s5s8s12;s1s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.262">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83976"
                           xFract="0.99099543"
                           y3="5.80065"
                           yFract="0.98435854"
                           z3="0.07221"
                           zFract="0.01309017"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40572"
                           xFract="0.23854783"
                           y3="1.44626"
                           yFract="0.24542739"
                           z3="1.33797"
                           zFract="0.2425462"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.65052"
                           xFract="0.95888179"
                           y3="0.06755"
                           yFract="0.0114631"
                           z3="2.70675"
                           zFract="0.49067761"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47834"
                           xFract="0.2508713"
                           y3="1.28345"
                           yFract="0.21779886"
                           z3="4.19028"
                           zFract="0.75961082"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15806"
                           xFract="0.02682246"
                           y3="3.03833"
                           yFract="0.51559844"
                           z3="5.44375"
                           zFract="0.98683892"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4594"
                           xFract="0.24765722"
                           y3="4.48161"
                           yFract="0.76052013"
                           z3="1.54481"
                           zFract="0.280042"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07395"
                           xFract="0.01254917"
                           y3="2.8222"
                           yFract="0.47892162"
                           z3="2.79387"
                           zFract="0.50647066"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59245"
                           xFract="0.27023554"
                           y3="4.60218"
                           yFract="0.78098061"
                           z3="4.00253"
                           zFract="0.72557564"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96673"
                           xFract="0.50344806"
                           y3="5.78321"
                           yFract="0.98139901"
                           z3="0.11624"
                           zFract="0.0210719"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34348"
                           xFract="0.73707975"
                           y3="1.67265"
                           yFract="0.28384531"
                           z3="1.21992"
                           zFract="0.22114618"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12158"
                           xFract="0.5297258"
                           y3="0.04693"
                           yFract="0.00796393"
                           z3="2.70553"
                           zFract="0.49045645"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42493"
                           xFract="0.75090165"
                           y3="1.55916"
                           yFract="0.26458629"
                           z3="4.25609"
                           zFract="0.77154081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80336"
                           xFract="0.47572451"
                           y3="3.02166"
                           yFract="0.51276957"
                           z3="5.35671"
                           zFract="0.97106038"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39933"
                           xFract="0.74655738"
                           y3="4.20587"
                           yFract="0.71372761"
                           z3="1.42991"
                           zFract="0.25921301"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94144"
                           xFract="0.4991564"
                           y3="2.86439"
                           yFract="0.48608117"
                           z3="2.8543"
                           zFract="0.51742537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48353"
                           xFract="0.76084595"
                           y3="4.44648"
                           yFract="0.75455864"
                           z3="4.09993"
                           zFract="0.74323224"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s3;s2s3s4s10;s3s11;s4s5s8s12;s1s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.263">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84366"
                           xFract="0.99165725"
                           y3="5.78775"
                           yFract="0.98216944"
                           z3="0.06972"
                           zFract="0.01263879"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40819"
                           xFract="0.23896699"
                           y3="1.44383"
                           yFract="0.24501502"
                           z3="1.33902"
                           zFract="0.24273654"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.64788"
                           xFract="0.95843378"
                           y3="0.05988"
                           yFract="0.01016151"
                           z3="2.70667"
                           zFract="0.49066311"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47939"
                           xFract="0.25104948"
                           y3="1.28475"
                           yFract="0.21801947"
                           z3="4.18654"
                           zFract="0.75893284"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16096"
                           xFract="0.02731459"
                           y3="3.0505"
                           yFract="0.51766366"
                           z3="5.44286"
                           zFract="0.98667758"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4488"
                           xFract="0.24585842"
                           y3="4.48354"
                           yFract="0.76084765"
                           z3="1.53955"
                           zFract="0.27908847"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07097"
                           xFract="0.01204347"
                           y3="2.82636"
                           yFract="0.47962756"
                           z3="2.80105"
                           zFract="0.50777225"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5946"
                           xFract="0.27060039"
                           y3="4.60438"
                           yFract="0.78135395"
                           z3="4.00337"
                           zFract="0.72572792"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96753"
                           xFract="0.50358382"
                           y3="5.80066"
                           yFract="0.98436024"
                           z3="0.12291"
                           zFract="0.02228103"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34225"
                           xFract="0.73687102"
                           y3="1.67049"
                           yFract="0.28347877"
                           z3="1.21613"
                           zFract="0.22045914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12205"
                           xFract="0.52980555"
                           y3="0.05876"
                           yFract="0.00997145"
                           z3="2.70174"
                           zFract="0.4897694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42511"
                           xFract="0.75093219"
                           y3="1.55469"
                           yFract="0.26382774"
                           z3="4.25716"
                           zFract="0.77173478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.79601"
                           xFract="0.47447723"
                           y3="3.01232"
                           yFract="0.5111846"
                           z3="5.35663"
                           zFract="0.97104588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40448"
                           xFract="0.74743132"
                           y3="4.20099"
                           yFract="0.71289948"
                           z3="1.43018"
                           zFract="0.25926196"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94629"
                           xFract="0.49997944"
                           y3="2.85905"
                           yFract="0.48517499"
                           z3="2.85486"
                           zFract="0.51752688"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48441"
                           xFract="0.76099528"
                           y3="4.44461"
                           yFract="0.7542413"
                           z3="4.10242"
                           zFract="0.74368363"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s3;s2s3s4s10;s3s11;s4s5s8s12;s1s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.264">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84761"
                           xFract="0.99232756"
                           y3="5.77439"
                           yFract="0.97990227"
                           z3="0.06709"
                           zFract="0.01216202"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41141"
                           xFract="0.23951341"
                           y3="1.44107"
                           yFract="0.24454666"
                           z3="1.34029"
                           zFract="0.24296677"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.64611"
                           xFract="0.95813342"
                           y3="0.05231"
                           yFract="0.0088769"
                           z3="2.70627"
                           zFract="0.4905906"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4803"
                           xFract="0.25120391"
                           y3="1.28611"
                           yFract="0.21825026"
                           z3="4.18229"
                           zFract="0.7581624"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16403"
                           xFract="0.02783556"
                           y3="3.06337"
                           yFract="0.51984768"
                           z3="5.44193"
                           zFract="0.986509"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43779"
                           xFract="0.24399005"
                           y3="4.48525"
                           yFract="0.76113783"
                           z3="1.53365"
                           zFract="0.27801892"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06782"
                           xFract="0.01150892"
                           y3="2.83111"
                           yFract="0.48043363"
                           z3="2.80885"
                           zFract="0.50918622"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59575"
                           xFract="0.27079554"
                           y3="4.6066"
                           yFract="0.78173068"
                           z3="4.00443"
                           zFract="0.72592007"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96889"
                           xFract="0.50381461"
                           y3="5.81914"
                           yFract="0.98749626"
                           z3="0.12965"
                           zFract="0.02350285"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34152"
                           xFract="0.73674714"
                           y3="1.66784"
                           yFract="0.28302907"
                           z3="1.21251"
                           zFract="0.2198029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1223"
                           xFract="0.52984798"
                           y3="0.07173"
                           yFract="0.01217244"
                           z3="2.69755"
                           zFract="0.48900984"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4255"
                           xFract="0.75099838"
                           y3="1.54945"
                           yFract="0.26293852"
                           z3="4.25829"
                           zFract="0.77193962"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7882"
                           xFract="0.47315189"
                           y3="3.00276"
                           yFract="0.50956228"
                           z3="5.35754"
                           zFract="0.97121084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40996"
                           xFract="0.74836127"
                           y3="4.1962"
                           yFract="0.71208663"
                           z3="1.43009"
                           zFract="0.25924564"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95069"
                           xFract="0.50072611"
                           y3="2.85345"
                           yFract="0.48422468"
                           z3="2.8550"
                           zFract="0.51755226"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4847"
                           xFract="0.7610445"
                           y3="4.44181"
                           yFract="0.75376615"
                           z3="4.10536"
                           zFract="0.74421659"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s3;s2s3s4s10;s3s11;s4s5s8s12;s1s9s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.265">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85157"
                           xFract="0.99299956"
                           y3="5.76071"
                           yFract="0.9775808"
                           z3="0.06431"
                           zFract="0.01165807"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41525"
                           xFract="0.24016506"
                           y3="1.43803"
                           yFract="0.24403077"
                           z3="1.34182"
                           zFract="0.24324412"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.64526"
                           xFract="0.95798917"
                           y3="0.04493"
                           yFract="0.00762453"
                           z3="2.70555"
                           zFract="0.49046008"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48096"
                           xFract="0.25131591"
                           y3="1.2875"
                           yFract="0.21848614"
                           z3="4.17751"
                           zFract="0.75729588"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16727"
                           xFract="0.02838538"
                           y3="3.07681"
                           yFract="0.52212842"
                           z3="5.44097"
                           zFract="0.98633497"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42655"
                           xFract="0.24208264"
                           y3="4.48671"
                           yFract="0.76138559"
                           z3="1.52722"
                           zFract="0.2768533"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06456"
                           xFract="0.0109557"
                           y3="2.8364"
                           yFract="0.48133133"
                           z3="2.81722"
                           zFract="0.51070353"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59597"
                           xFract="0.27083287"
                           y3="4.60883"
                           yFract="0.7821091"
                           z3="4.00568"
                           zFract="0.72614667"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.97081"
                           xFract="0.50414043"
                           y3="5.83849"
                           yFract="0.99077991"
                           z3="0.13638"
                           zFract="0.02472286"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34143"
                           xFract="0.73673187"
                           y3="1.66476"
                           yFract="0.2825064"
                           z3="1.20908"
                           zFract="0.21918112"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12233"
                           xFract="0.52985307"
                           y3="0.0857"
                           yFract="0.01454312"
                           z3="2.69301"
                           zFract="0.48818684"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42616"
                           xFract="0.75111038"
                           y3="1.54342"
                           yFract="0.26191524"
                           z3="4.25952"
                           zFract="0.7721626"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77997"
                           xFract="0.47175527"
                           y3="2.99305"
                           yFract="0.50791452"
                           z3="5.35947"
                           zFract="0.97156071"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41566"
                           xFract="0.74932855"
                           y3="4.19153"
                           yFract="0.71129414"
                           z3="1.42962"
                           zFract="0.25916044"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95457"
                           xFract="0.50138454"
                           y3="2.84765"
                           yFract="0.48324043"
                           z3="2.85469"
                           zFract="0.51749607"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48424"
                           xFract="0.76096643"
                           y3="4.43807"
                           yFract="0.75313148"
                           z3="4.10876"
                           zFract="0.74483294"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s3;s2s3s4s10;s3s11;s4s5s8s12;s1s9s10;s2s4s6s8s10s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.266">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85553"
                           xFract="0.99367157"
                           y3="5.74687"
                           yFract="0.97523218"
                           z3="0.06136"
                           zFract="0.01112329"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41957"
                           xFract="0.24089815"
                           y3="1.43478"
                           yFract="0.24347926"
                           z3="1.34364"
                           zFract="0.24357405"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.64538"
                           xFract="0.95800954"
                           y3="0.0378"
                           yFract="0.00641458"
                           z3="2.70451"
                           zFract="0.49027155"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48129"
                           xFract="0.25137191"
                           y3="1.28889"
                           yFract="0.21872202"
                           z3="4.17221"
                           zFract="0.7563351"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17066"
                           xFract="0.02896066"
                           y3="3.09063"
                           yFract="0.52447364"
                           z3="5.43996"
                           zFract="0.98615188"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41526"
                           xFract="0.24016675"
                           y3="4.48791"
                           yFract="0.76158923"
                           z3="1.52036"
                           zFract="0.27560972"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06121"
                           xFract="0.01038721"
                           y3="2.84219"
                           yFract="0.48231388"
                           z3="2.82612"
                           zFract="0.51231692"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59538"
                           xFract="0.27073275"
                           y3="4.6111"
                           yFract="0.78249432"
                           z3="4.00707"
                           zFract="0.72639865"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.97327"
                           xFract="0.50455789"
                           y3="5.85851"
                           yFract="0.99417727"
                           z3="0.14301"
                           zFract="0.02592475"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34215"
                           xFract="0.73685405"
                           y3="1.66131"
                           yFract="0.28192094"
                           z3="1.20589"
                           zFract="0.21860284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1221"
                           xFract="0.52981404"
                           y3="0.10053"
                           yFract="0.01705974"
                           z3="2.68815"
                           zFract="0.48730582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42717"
                           xFract="0.75128177"
                           y3="1.53663"
                           yFract="0.26076299"
                           z3="4.26085"
                           zFract="0.7724037"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77138"
                           xFract="0.47029757"
                           y3="2.98327"
                           yFract="0.50625487"
                           z3="5.36246"
                           zFract="0.97210273"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42147"
                           xFract="0.75031449"
                           y3="4.18704"
                           yFract="0.7105322"
                           z3="1.42874"
                           zFract="0.25900092"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95789"
                           xFract="0.50194793"
                           y3="2.84171"
                           yFract="0.48223242"
                           z3="2.85388"
                           zFract="0.51734923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48285"
                           xFract="0.76073055"
                           y3="4.4334"
                           yFract="0.75233899"
                           z3="4.11259"
                           zFract="0.74552724"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s3;s2s3s4s10;s3s11;s4s5s8s12;s1s9s10;s2s4s6s8s10s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.267">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85943"
                           xFract="0.99433339"
                           y3="5.73308"
                           yFract="0.97289205"
                           z3="0.0582"
                           zFract="0.01055045"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4242"
                           xFract="0.24168385"
                           y3="1.43139"
                           yFract="0.24290398"
                           z3="1.34578"
                           zFract="0.24396199"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.64649"
                           xFract="0.9581979"
                           y3="0.03102"
                           yFract="0.00526403"
                           z3="2.70314"
                           zFract="0.49002319"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48119"
                           xFract="0.25135494"
                           y3="1.29025"
                           yFract="0.21895281"
                           z3="4.16642"
                           zFract="0.7552855"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17417"
                           xFract="0.0295563"
                           y3="3.10463"
                           yFract="0.52684942"
                           z3="5.43889"
                           zFract="0.98595791"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40414"
                           xFract="0.23827971"
                           y3="4.48884"
                           yFract="0.76174705"
                           z3="1.51319"
                           zFract="0.27430995"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05784"
                           xFract="0.00981533"
                           y3="2.84841"
                           yFract="0.4833694"
                           z3="2.83549"
                           zFract="0.5140155"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59407"
                           xFract="0.27051045"
                           y3="4.6134"
                           yFract="0.78288462"
                           z3="4.00855"
                           zFract="0.72666694"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.97626"
                           xFract="0.50506529"
                           y3="5.87896"
                           yFract="0.99764759"
                           z3="0.14942"
                           zFract="0.02708675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34386"
                           xFract="0.73714423"
                           y3="1.65759"
                           yFract="0.28128966"
                           z3="1.20299"
                           zFract="0.21807713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12161"
                           xFract="0.52973089"
                           y3="0.11603"
                           yFract="0.01969006"
                           z3="2.68304"
                           zFract="0.48637948"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4286"
                           xFract="0.75152444"
                           y3="1.52912"
                           yFract="0.25948856"
                           z3="4.26231"
                           zFract="0.77266837"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76251"
                           xFract="0.46879234"
                           y3="2.97351"
                           yFract="0.50459862"
                           z3="5.3665"
                           zFract="0.9728351"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42725"
                           xFract="0.75129535"
                           y3="4.18279"
                           yFract="0.70981098"
                           z3="1.42745"
                           zFract="0.25876707"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96061"
                           xFract="0.50240951"
                           y3="2.83572"
                           yFract="0.48121593"
                           z3="2.85258"
                           zFract="0.51711357"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48036"
                           xFract="0.76030801"
                           y3="4.42785"
                           yFract="0.75139717"
                           z3="4.11683"
                           zFract="0.74629586"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s3;s2s3s4s10;s3s11;s4s5s8s12;s1s9s10;s2s4s6s8s10s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.268">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.86322"
                           xFract="0.99497654"
                           y3="5.71956"
                           yFract="0.97059773"
                           z3="0.05484"
                           zFract="0.00994135"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42893"
                           xFract="0.24248652"
                           y3="1.42794"
                           yFract="0.24231852"
                           z3="1.34827"
                           zFract="0.24441338"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.64858"
                           xFract="0.95855257"
                           y3="0.02463"
                           yFract="0.00417966"
                           z3="2.70149"
                           zFract="0.48972408"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48057"
                           xFract="0.25124973"
                           y3="1.29156"
                           yFract="0.21917511"
                           z3="4.16015"
                           zFract="0.75414888"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17778"
                           xFract="0.03016891"
                           y3="3.11855"
                           yFract="0.52921161"
                           z3="5.43774"
                           zFract="0.98574944"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39343"
                           xFract="0.23646225"
                           y3="4.48946"
                           yFract="0.76185226"
                           z3="1.50588"
                           zFract="0.2729848"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05449"
                           xFract="0.00924684"
                           y3="2.85498"
                           yFract="0.48448432"
                           z3="2.84524"
                           zFract="0.51578298"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59219"
                           xFract="0.27019141"
                           y3="4.61576"
                           yFract="0.78328511"
                           z3="4.01007"
                           zFract="0.72694249"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.97972"
                           xFract="0.50565244"
                           y3="0.00673"
                           yFract="0.00114207"
                           z3="0.15548"
                           zFract="0.0281853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34672"
                           xFract="0.73762957"
                           y3="1.65371"
                           yFract="0.28063123"
                           z3="1.20043"
                           zFract="0.21761305"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12084"
                           xFract="0.52960022"
                           y3="0.13198"
                           yFract="0.02239674"
                           z3="2.67776"
                           zFract="0.48542233"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43051"
                           xFract="0.75184856"
                           y3="1.52093"
                           yFract="0.25809874"
                           z3="4.2639"
                           zFract="0.7729566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.75344"
                           xFract="0.46725318"
                           y3="2.96387"
                           yFract="0.50296273"
                           z3="5.37161"
                           zFract="0.97376144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.43288"
                           xFract="0.75225075"
                           y3="4.17884"
                           yFract="0.70914067"
                           z3="1.42575"
                           zFract="0.25845889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96267"
                           xFract="0.50275909"
                           y3="2.82978"
                           yFract="0.48020793"
                           z3="2.85078"
                           zFract="0.51678726"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47661"
                           xFract="0.75967164"
                           y3="4.42146"
                           yFract="0.7503128"
                           z3="4.12143"
                           zFract="0.74712974"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s3s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s8s10s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.269">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.86682"
                           xFract="0.99558746"
                           y3="5.70658"
                           yFract="0.96839505"
                           z3="0.05124"
                           zFract="0.00928875"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43357"
                           xFract="0.24327392"
                           y3="1.42454"
                           yFract="0.24174155"
                           z3="1.35113"
                           zFract="0.24493183"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.65163"
                           xFract="0.95907015"
                           y3="0.01872"
                           yFract="0.00317675"
                           z3="2.69957"
                           zFract="0.48937603"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47933"
                           xFract="0.2510393"
                           y3="1.29278"
                           yFract="0.21938214"
                           z3="4.15347"
                           zFract="0.75293793"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18143"
                           xFract="0.0307883"
                           y3="3.13211"
                           yFract="0.53151272"
                           z3="5.43648"
                           zFract="0.98552102"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3834"
                           xFract="0.23476017"
                           y3="4.48977"
                           yFract="0.76190486"
                           z3="1.49859"
                           zFract="0.27166327"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05121"
                           xFract="0.00869023"
                           y3="2.86183"
                           yFract="0.48564675"
                           z3="2.85526"
                           zFract="0.51759939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58987"
                           xFract="0.26979771"
                           y3="4.61817"
                           yFract="0.78369408"
                           z3="4.01156"
                           zFract="0.72721259"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98359"
                           xFract="0.50630917"
                           y3="0.02717"
                           yFract="0.00461069"
                           z3="0.16103"
                           zFract="0.0291914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35093"
                           xFract="0.738344"
                           y3="1.6498"
                           yFract="0.27996771"
                           z3="1.19827"
                           zFract="0.21722149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11981"
                           xFract="0.52942543"
                           y3="0.14814"
                           yFract="0.02513906"
                           z3="2.67239"
                           zFract="0.48444886"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43297"
                           xFract="0.75226602"
                           y3="1.51215"
                           yFract="0.25660879"
                           z3="4.26562"
                           zFract="0.7732684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74429"
                           xFract="0.46570045"
                           y3="2.95444"
                           yFract="0.50136248"
                           z3="5.37773"
                           zFract="0.97487087"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4382"
                           xFract="0.75315354"
                           y3="4.17525"
                           yFract="0.70853146"
                           z3="1.42367"
                           zFract="0.25808183"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96407"
                           xFract="0.50299667"
                           y3="2.82398"
                           yFract="0.47922368"
                           z3="2.84848"
                           zFract="0.51637032"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47146"
                           xFract="0.75879769"
                           y3="4.41433"
                           yFract="0.74910285"
                           z3="4.12633"
                           zFract="0.74801801"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s3s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s8s10s11s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.270">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87016"
                           xFract="0.99615425"
                           y3="5.69439"
                           yFract="0.96632644"
                           z3="0.04737"
                           zFract="0.0085872"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43789"
                           xFract="0.24400702"
                           y3="1.42125"
                           yFract="0.24118324"
                           z3="1.35437"
                           zFract="0.24551918"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.65559"
                           xFract="0.95974215"
                           y3="0.01331"
                           yFract="0.00225868"
                           z3="2.69745"
                           zFract="0.48899172"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4774"
                           xFract="0.25071178"
                           y3="1.29387"
                           yFract="0.21956712"
                           z3="4.14641"
                           zFract="0.7516581"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18509"
                           xFract="0.0314094"
                           y3="3.14505"
                           yFract="0.53370861"
                           z3="5.43509"
                           zFract="0.98526905"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37429"
                           xFract="0.23321423"
                           y3="4.48976"
                           yFract="0.76190317"
                           z3="1.49151"
                           zFract="0.27037982"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04805"
                           xFract="0.00815399"
                           y3="2.86887"
                           yFract="0.48684142"
                           z3="2.86544"
                           zFract="0.51944482"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58729"
                           xFract="0.26935989"
                           y3="4.62064"
                           yFract="0.78411324"
                           z3="4.01296"
                           zFract="0.72746638"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98781"
                           xFract="0.5070253"
                           y3="0.04714"
                           yFract="0.00799956"
                           z3="0.16594"
                           zFract="0.03008148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35665"
                           xFract="0.73931467"
                           y3="1.64602"
                           yFract="0.27932626"
                           z3="1.19656"
                           zFract="0.2169115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11854"
                           xFract="0.52920991"
                           y3="0.16424"
                           yFract="0.02787119"
                           z3="2.66704"
                           zFract="0.48347901"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43601"
                           xFract="0.7527819"
                           y3="1.50288"
                           yFract="0.25503569"
                           z3="4.26746"
                           zFract="0.77360195"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.73517"
                           xFract="0.4641528"
                           y3="2.94531"
                           yFract="0.49981313"
                           z3="5.38482"
                           zFract="0.97615614"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44308"
                           xFract="0.75398167"
                           y3="4.17207"
                           yFract="0.70799182"
                           z3="1.42122"
                           zFract="0.2576377"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96478"
                           xFract="0.50311715"
                           y3="2.81841"
                           yFract="0.47827846"
                           z3="2.84571"
                           zFract="0.51586818"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.46478"
                           xFract="0.75766411"
                           y3="4.40655"
                           yFract="0.7477826"
                           z3="4.13145"
                           zFract="0.74894616"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s3s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s8s10s11s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.271">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87316"
                           xFract="0.99666334"
                           y3="5.68322"
                           yFract="0.96443091"
                           z3="0.04322"
                           zFract="0.00783489"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44167"
                           xFract="0.24464848"
                           y3="1.41819"
                           yFract="0.24066397"
                           z3="1.35801"
                           zFract="0.24617904"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.66038"
                           xFract="0.96055501"
                           y3="0.00844"
                           yFract="0.00143225"
                           z3="2.69517"
                           zFract="0.4885784"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47472"
                           xFract="0.25025699"
                           y3="1.29483"
                           yFract="0.21973003"
                           z3="4.13906"
                           zFract="0.7503257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1887"
                           xFract="0.03202201"
                           y3="3.15708"
                           yFract="0.53575007"
                           z3="5.43355"
                           zFract="0.98498988"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36636"
                           xFract="0.23186852"
                           y3="4.48941"
                           yFract="0.76184377"
                           z3="1.48482"
                           zFract="0.26916706"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04506"
                           xFract="0.00764659"
                           y3="2.87603"
                           yFract="0.48805646"
                           z3="2.87569"
                           zFract="0.52130293"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5846"
                           xFract="0.26890341"
                           y3="4.62315"
                           yFract="0.78453918"
                           z3="4.01421"
                           zFract="0.72769298"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99228"
                           xFract="0.50778385"
                           y3="0.06632"
                           yFract="0.01125437"
                           z3="0.17005"
                           zFract="0.03082654"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36403"
                           xFract="0.74056704"
                           y3="1.64251"
                           yFract="0.27873062"
                           z3="1.19538"
                           zFract="0.21669759"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11705"
                           xFract="0.52895706"
                           y3="0.1800"
                           yFract="0.03054563"
                           z3="2.66181"
                           zFract="0.48253092"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43968"
                           xFract="0.75340469"
                           y3="1.49325"
                           yFract="0.2534015"
                           z3="4.26938"
                           zFract="0.77395001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72619"
                           xFract="0.46262891"
                           y3="2.93655"
                           yFract="0.49832658"
                           z3="5.39281"
                           zFract="0.97760456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44738"
                           xFract="0.75471137"
                           y3="4.16937"
                           yFract="0.70753363"
                           z3="1.41844"
                           zFract="0.25713374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96481"
                           xFract="0.50312224"
                           y3="2.81317"
                           yFract="0.47738924"
                           z3="2.84249"
                           zFract="0.51528446"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4565"
                           xFract="0.75625901"
                           y3="4.39824"
                           yFract="0.74637241"
                           z3="4.13672"
                           zFract="0.7499015"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s3s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s8s10s11s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.272">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87574"
                           xFract="0.99710116"
                           y3="5.67333"
                           yFract="0.9627526"
                           z3="0.03877"
                           zFract="0.0070282"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44468"
                           xFract="0.24515927"
                           y3="1.41541"
                           yFract="0.24019221"
                           z3="1.36203"
                           zFract="0.24690778"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.66592"
                           xFract="0.96149513"
                           y3="0.00412"
                           yFract="0.00069916"
                           z3="2.69279"
                           zFract="0.48814695"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47124"
                           xFract="0.24966644"
                           y3="1.29563"
                           yFract="0.21986578"
                           z3="4.13148"
                           zFract="0.7489516"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19221"
                           xFract="0.03261765"
                           y3="3.16792"
                           yFract="0.5375896"
                           z3="5.43182"
                           zFract="0.98467626"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35985"
                           xFract="0.23076379"
                           y3="4.48873"
                           yFract="0.76172838"
                           z3="1.4787"
                           zFract="0.26805763"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04227"
                           xFract="0.00717313"
                           y3="2.88325"
                           yFract="0.48928168"
                           z3="2.88589"
                           zFract="0.52315198"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58199"
                           xFract="0.26846049"
                           y3="4.6257"
                           yFract="0.78497191"
                           z3="4.01523"
                           zFract="0.72787789"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99691"
                           xFract="0.50856955"
                           y3="0.08442"
                           yFract="0.0143259"
                           z3="0.17322"
                           zFract="0.03140119"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37322"
                           xFract="0.74212657"
                           y3="1.63943"
                           yFract="0.27820795"
                           z3="1.19476"
                           zFract="0.2165852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11538"
                           xFract="0.52867367"
                           y3="0.19519"
                           yFract="0.03312335"
                           z3="2.65681"
                           zFract="0.48162453"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4440"
                           xFract="0.75413779"
                           y3="1.48336"
                           yFract="0.25172318"
                           z3="4.27137"
                           zFract="0.77431076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71749"
                           xFract="0.46115254"
                           y3="2.92824"
                           yFract="0.49691639"
                           z3="5.40163"
                           zFract="0.97920344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45099"
                           xFract="0.75532398"
                           y3="4.16717"
                           yFract="0.7071603"
                           z3="1.41537"
                           zFract="0.25657721"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96416"
                           xFract="0.50301194"
                           y3="2.80835"
                           yFract="0.4765713"
                           z3="2.83886"
                           zFract="0.51462641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.44655"
                           xFract="0.75457052"
                           y3="4.38952"
                           yFract="0.74489264"
                           z3="4.14209"
                           zFract="0.75087497"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s3s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s8s10s11s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.273">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87781"
                           xFract="0.99745244"
                           y3="5.66492"
                           yFract="0.96132544"
                           z3="0.03399"
                           zFract="0.00616168"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44671"
                           xFract="0.24550375"
                           y3="1.4130"
                           yFract="0.23978323"
                           z3="1.36643"
                           zFract="0.24770541"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.67209"
                           xFract="0.96254217"
                           y3="0.00034"
                           yFract="0.0000577"
                           z3="2.69038"
                           zFract="0.48771007"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46694"
                           xFract="0.24893674"
                           y3="1.29625"
                           yFract="0.219971"
                           z3="4.12377"
                           zFract="0.74755394"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19555"
                           xFract="0.03318444"
                           y3="3.17733"
                           yFract="0.53918646"
                           z3="5.42988"
                           zFract="0.98432458"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35495"
                           xFract="0.22993227"
                           y3="4.4877"
                           yFract="0.76155359"
                           z3="1.47332"
                           zFract="0.26708235"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0397"
                           xFract="0.00673701"
                           y3="2.89046"
                           yFract="0.4905052"
                           z3="2.89592"
                           zFract="0.52497021"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5796"
                           xFract="0.26805492"
                           y3="4.62829"
                           yFract="0.78541143"
                           z3="4.01599"
                           zFract="0.72801566"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.00159"
                           xFract="0.50936374"
                           y3="0.10118"
                           yFract="0.01717004"
                           z3="0.17533"
                           zFract="0.03178369"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38432"
                           xFract="0.74401021"
                           y3="1.6369"
                           yFract="0.27777861"
                           z3="1.19475"
                           zFract="0.21658339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11358"
                           xFract="0.52836821"
                           y3="0.20956"
                           yFract="0.03556191"
                           z3="2.65212"
                           zFract="0.48077433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44897"
                           xFract="0.75498119"
                           y3="1.47334"
                           yFract="0.25002281"
                           z3="4.27338"
                           zFract="0.77467513"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.70919"
                           xFract="0.45974405"
                           y3="2.92042"
                           yFract="0.49558935"
                           z3="5.41116"
                           zFract="0.98093103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45381"
                           xFract="0.75580253"
                           y3="4.16553"
                           yFract="0.70688199"
                           z3="1.41205"
                           zFract="0.25597537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96287"
                           xFract="0.50279303"
                           y3="2.80401"
                           yFract="0.47583481"
                           z3="2.83485"
                           zFract="0.51389949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.43489"
                           xFract="0.75259184"
                           y3="4.38053"
                           yFract="0.74336706"
                           z3="4.14748"
                           zFract="0.75185207"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s3s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s8s10s11s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.274">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87932"
                           xFract="0.99770868"
                           y3="5.65817"
                           yFract="0.96017997"
                           z3="0.02888"
                           zFract="0.00523534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44758"
                           xFract="0.24565139"
                           y3="1.41101"
                           yFract="0.23944554"
                           z3="1.37119"
                           zFract="0.2485683"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.67878"
                           xFract="0.96367745"
                           y3="5.8899"
                           yFract="0.99950409"
                           z3="2.6880"
                           zFract="0.48727863"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4618"
                           xFract="0.2480645"
                           y3="1.2967"
                           yFract="0.22004736"
                           z3="4.11601"
                           zFract="0.74614721"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19868"
                           xFract="0.03371559"
                           y3="3.18508"
                           yFract="0.54050162"
                           z3="5.42772"
                           zFract="0.98393302"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35186"
                           xFract="0.2294079"
                           y3="4.48635"
                           yFract="0.7613245"
                           z3="1.4688"
                           zFract="0.26626296"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03739"
                           xFract="0.00634501"
                           y3="2.89762"
                           yFract="0.49172024"
                           z3="2.90569"
                           zFract="0.52674131"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5776"
                           xFract="0.26771552"
                           y3="4.63089"
                           yFract="0.78585264"
                           z3="4.01642"
                           zFract="0.72809361"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.00623"
                           xFract="0.51015113"
                           y3="0.11639"
                           yFract="0.01975115"
                           z3="0.17631"
                           zFract="0.03196134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39741"
                           xFract="0.74623156"
                           y3="1.63505"
                           yFract="0.27746467"
                           z3="1.19539"
                           zFract="0.2166994"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11171"
                           xFract="0.52805088"
                           y3="0.22291"
                           yFract="0.03782737"
                           z3="2.64784"
                           zFract="0.47999845"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45462"
                           xFract="0.75593998"
                           y3="1.46332"
                           yFract="0.24832244"
                           z3="4.27537"
                           zFract="0.77503587"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.70138"
                           xFract="0.45841871"
                           y3="2.91313"
                           yFract="0.49435225"
                           z3="5.42132"
                           zFract="0.98277283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45575"
                           xFract="0.75613174"
                           y3="4.16446"
                           yFract="0.70670042"
                           z3="1.40853"
                           zFract="0.25533726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96095"
                           xFract="0.50246721"
                           y3="2.80022"
                           yFract="0.47519166"
                           z3="2.83052"
                           zFract="0.51311455"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42152"
                           xFract="0.75032298"
                           y3="4.37137"
                           yFract="0.74181262"
                           z3="4.15283"
                           zFract="0.75282191"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s1s3s10;s2s4s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.275">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8802"
                           xFract="0.99785802"
                           y3="5.65321"
                           yFract="0.95933827"
                           z3="0.02344"
                           zFract="0.00424919"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44712"
                           xFract="0.24557333"
                           y3="1.40948"
                           yFract="0.2391859"
                           z3="1.37627"
                           zFract="0.24948919"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68587"
                           xFract="0.96488061"
                           y3="5.8871"
                           yFract="0.99902893"
                           z3="2.6857"
                           zFract="0.48686168"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45583"
                           xFract="0.2470514"
                           y3="1.29698"
                           yFract="0.22009488"
                           z3="4.10827"
                           zFract="0.74474411"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20153"
                           xFract="0.03419923"
                           y3="3.1910"
                           yFract="0.54150623"
                           z3="5.42529"
                           zFract="0.98349251"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35071"
                           xFract="0.22921275"
                           y3="4.4847"
                           yFract="0.7610445"
                           z3="1.46526"
                           zFract="0.26562124"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03533"
                           xFract="0.00599543"
                           y3="2.90471"
                           yFract="0.4929234"
                           z3="2.91509"
                           zFract="0.52844533"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57613"
                           xFract="0.26746606"
                           y3="4.6335"
                           yFract="0.78629555"
                           z3="4.01651"
                           zFract="0.72810993"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01073"
                           xFract="0.51091478"
                           y3="0.12988"
                           yFract="0.02204037"
                           z3="0.17607"
                           zFract="0.03191784"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41255"
                           xFract="0.74880079"
                           y3="1.63397"
                           yFract="0.2772814"
                           z3="1.19671"
                           zFract="0.21693869"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10985"
                           xFract="0.52773524"
                           y3="0.23506"
                           yFract="0.03988921"
                           z3="2.64403"
                           zFract="0.47930778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46093"
                           xFract="0.75701077"
                           y3="1.45341"
                           yFract="0.24664073"
                           z3="4.2773"
                           zFract="0.77538574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.69418"
                           xFract="0.45719688"
                           y3="2.90638"
                           yFract="0.49320679"
                           z3="5.4320"
                           zFract="0.98470889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45674"
                           xFract="0.75629974"
                           y3="4.16399"
                           yFract="0.70662066"
                           z3="1.40484"
                           zFract="0.25466834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95845"
                           xFract="0.50204297"
                           y3="2.79703"
                           yFract="0.47465032"
                           z3="2.82591"
                           zFract="0.51227885"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40644"
                           xFract="0.74776393"
                           y3="4.36219"
                           yFract="0.7402548"
                           z3="4.15812"
                           zFract="0.75378088"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s1s3s10;s2s4s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.276">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8804"
                           xFract="0.99789196"
                           y3="5.65011"
                           yFract="0.95881221"
                           z3="0.01768"
                           zFract="0.00320502"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44518"
                           xFract="0.24524412"
                           y3="1.40843"
                           yFract="0.23900771"
                           z3="1.38165"
                           zFract="0.25046448"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69325"
                           xFract="0.96613298"
                           y3="5.88473"
                           yFract="0.99862675"
                           z3="2.68352"
                           zFract="0.4864665"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44906"
                           xFract="0.24590254"
                           y3="1.29711"
                           yFract="0.22011694"
                           z3="4.10065"
                           zFract="0.74336276"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20406"
                           xFract="0.03462857"
                           y3="3.19496"
                           yFract="0.54217823"
                           z3="5.4226"
                           zFract="0.98300487"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35159"
                           xFract="0.22936208"
                           y3="4.48275"
                           yFract="0.76071358"
                           z3="1.46277"
                           zFract="0.26516985"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03353"
                           xFract="0.00568997"
                           y3="2.9117"
                           yFract="0.49410959"
                           z3="2.92403"
                           zFract="0.53006597"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57531"
                           xFract="0.26732691"
                           y3="4.63608"
                           yFract="0.78673337"
                           z3="4.01622"
                           zFract="0.72805735"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0150"
                           xFract="0.51163939"
                           y3="0.14153"
                           yFract="0.02401735"
                           z3="0.17461"
                           zFract="0.03165317"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42974"
                           xFract="0.75171789"
                           y3="1.63372"
                           yFract="0.27723897"
                           z3="1.19872"
                           zFract="0.21730306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10804"
                           xFract="0.52742809"
                           y3="0.24584"
                           yFract="0.04171855"
                           z3="2.64075"
                           zFract="0.47871318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46789"
                           xFract="0.75819187"
                           y3="1.44375"
                           yFract="0.24500145"
                           z3="4.2791"
                           zFract="0.77571204"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.68767"
                           xFract="0.45609215"
                           y3="2.90017"
                           yFract="0.49215297"
                           z3="5.44313"
                           zFract="0.98672653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45675"
                           xFract="0.75630144"
                           y3="4.16415"
                           yFract="0.70664781"
                           z3="1.40102"
                           zFract="0.25397586"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95541"
                           xFract="0.50152708"
                           y3="2.79447"
                           yFract="0.47421589"
                           z3="2.82106"
                           zFract="0.51139964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38969"
                           xFract="0.74492149"
                           y3="4.35307"
                           yFract="0.73870715"
                           z3="4.16329"
                           zFract="0.75471809"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
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                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s1s3s10;s2s4s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.277">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87992"
                           xFract="0.9978105"
                           y3="5.64892"
                           yFract="0.95861027"
                           z3="0.01164"
                           zFract="0.00211009"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44166"
                           xFract="0.24464678"
                           y3="1.40789"
                           yFract="0.23891608"
                           z3="1.38726"
                           zFract="0.25148145"/>
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                           x3="5.70079"
                           xFract="0.9674125"
                           y3="5.8827"
                           yFract="0.99828226"
                           z3="2.68152"
                           zFract="0.48610394"/>
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                           x3="1.44151"
                           xFract="0.24462132"
                           y3="1.2971"
                           yFract="0.22011524"
                           z3="4.09324"
                           zFract="0.74201948"/>
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                           x3="0.20621"
                           xFract="0.03499342"
                           y3="3.19689"
                           yFract="0.54250575"
                           z3="5.41964"
                           zFract="0.98246828"/>
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                           x3="1.35456"
                           xFract="0.22986609"
                           y3="4.48056"
                           yFract="0.76034195"
                           z3="1.46138"
                           zFract="0.26491787"/>
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                           x3="0.03199"
                           xFract="0.00542864"
                           y3="2.91861"
                           yFract="0.4952822"
                           z3="2.93241"
                           zFract="0.53158509"/>
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                           xFract="0.26731503"
                           y3="4.63861"
                           yFract="0.78716271"
                           z3="4.01555"
                           zFract="0.7279359"/>
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                           xFract="0.51231648"
                           y3="0.15125"
                           yFract="0.02566682"
                           z3="0.17192"
                           zFract="0.03116553"/>
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                           x3="4.44894"
                           xFract="0.7549761"
                           y3="1.63431"
                           yFract="0.27733909"
                           z3="1.20141"
                           zFract="0.21779071"/>
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                           id="a11"
                           x3="3.10637"
                           xFract="0.52714469"
                           y3="0.25512"
                           yFract="0.04329335"
                           z3="2.63805"
                           zFract="0.47822373"/>
                     <atom elementType="Cu"
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                           x3="4.47547"
                           xFract="0.75947818"
                           y3="1.43445"
                           yFract="0.24342326"
                           z3="4.28073"
                           zFract="0.77600753"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.68194"
                           xFract="0.45511978"
                           y3="2.8945"
                           yFract="0.49119078"
                           z3="5.45459"
                           zFract="0.98880399"/>
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                           id="a14"
                           x3="4.45575"
                           xFract="0.75613174"
                           y3="4.16495"
                           yFract="0.70678357"
                           z3="1.39711"
                           zFract="0.25326705"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95187"
                           xFract="0.50092635"
                           y3="2.79257"
                           yFract="0.47389347"
                           z3="2.81602"
                           zFract="0.510486"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37135"
                           xFract="0.74180923"
                           y3="4.34413"
                           yFract="0.73719005"
                           z3="4.16832"
                           zFract="0.75562993"/>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
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                     <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 a8" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s1s3s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.278">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87874"
                           xFract="0.99761026"
                           y3="5.6496"
                           yFract="0.95872566"
                           z3="0.00537"
                           zFract="0.00097347"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43649"
                           xFract="0.24376944"
                           y3="1.40782"
                           yFract="0.2389042"
                           z3="1.39305"
                           zFract="0.25253106"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70836"
                           xFract="0.96869712"
                           y3="5.88095"
                           yFract="0.99798529"
                           z3="2.67973"
                           zFract="0.48577945"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43326"
                           xFract="0.24322132"
                           y3="1.29697"
                           yFract="0.22009318"
                           z3="4.08615"
                           zFract="0.74073421"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20795"
                           xFract="0.03528869"
                           y3="3.19676"
                           yFract="0.54248369"
                           z3="5.41642"
                           zFract="0.98188456"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35963"
                           xFract="0.23072645"
                           y3="4.47814"
                           yFract="0.75993128"
                           z3="1.46106"
                           zFract="0.26485986"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03068"
                           xFract="0.00520633"
                           y3="2.92545"
                           yFract="0.49644293"
                           z3="2.94016"
                           zFract="0.53299"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57603"
                           xFract="0.26744909"
                           y3="4.64107"
                           yFract="0.78758017"
                           z3="4.0145"
                           zFract="0.72774555"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02262"
                           xFract="0.51293248"
                           y3="0.15903"
                           yFract="0.02698707"
                           z3="0.16805"
                           zFract="0.03046398"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47007"
                           xFract="0.75856181"
                           y3="1.63576"
                           yFract="0.27758515"
                           z3="1.20478"
                           zFract="0.21840162"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1049"
                           xFract="0.52689523"
                           y3="0.2628"
                           yFract="0.04459663"
                           z3="2.63593"
                           zFract="0.47783942"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48363"
                           xFract="0.76086292"
                           y3="1.42565"
                           yFract="0.24192991"
                           z3="4.28213"
                           zFract="0.77626132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.67707"
                           xFract="0.45429335"
                           y3="2.88935"
                           yFract="0.49031684"
                           z3="5.46629"
                           zFract="0.99092496"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45373"
                           xFract="0.75578895"
                           y3="4.1664"
                           yFract="0.70702963"
                           z3="1.39316"
                           zFract="0.252551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94788"
                           xFract="0.50024926"
                           y3="2.79133"
                           yFract="0.47368304"
                           z3="2.81083"
                           zFract="0.50954516"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35154"
                           xFract="0.73844751"
                           y3="4.33548"
                           yFract="0.73572216"
                           z3="4.1732"
                           zFract="0.75651457"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a8" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s1s3s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               <molecule id="calculation.position.279">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="5.65207"
                           yFract="0.95914482"
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                           y3="1.40822"
                           yFract="0.23897208"
                           z3="1.39894"
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                           yFract="0.99771717"
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                     <atom elementType="Cu"
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                           y3="1.29676"
                           yFract="0.22005754"
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                           zFract="0.73951964"/>
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                           xFract="0.03550591"
                           y3="3.1946"
                           yFract="0.54211714"
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                     <atom elementType="Cu"
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                           xFract="0.23193301"
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                           yFract="0.75949346"
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                           yFract="0.49759688"
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                           y3="4.64343"
                           yFract="0.78798065"
                           z3="4.0131"
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                           xFract="0.51347721"
                           y3="0.16489"
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                           xFract="0.7624445"
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                           yFract="0.27796867"
                           z3="1.20879"
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                           yFract="0.04561651"
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                           y3="1.41748"
                           yFract="0.24054348"
                           z3="4.28323"
                           zFract="0.77646073"/>
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                           xFract="0.45362135"
                           y3="2.88468"
                           yFract="0.48952435"
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                           zFract="0.99306768"/>
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                           xFract="0.75527646"
                           y3="4.1685"
                           yFract="0.707386"
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                           xFract="0.49950598"
                           y3="2.79074"
                           yFract="0.47358292"
                           z3="2.80553"
                           zFract="0.50858438"/>
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                           x3="4.3304"
                           xFract="0.7348601"
                           y3="4.32719"
                           yFract="0.73431537"
                           z3="4.17789"
                           zFract="0.75736477"/>
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                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s3s10;s2s4s6s8s10s11s12s13s14;s1s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.280">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87442"
                           xFract="0.99687716"
                           y3="5.65619"
                           yFract="0.95984397"
                           z3="5.50877"
                           zFract="0.9986257"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42114"
                           xFract="0.24116458"
                           y3="1.40905"
                           yFract="0.23911293"
                           z3="1.40483"
                           zFract="0.25466653"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72312"
                           xFract="0.97120186"
                           y3="5.87787"
                           yFract="0.99746262"
                           z3="2.67688"
                           zFract="0.4852628"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41505"
                           xFract="0.24013112"
                           y3="1.2965"
                           yFract="0.22001342"
                           z3="4.07327"
                           zFract="0.73839934"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21004"
                           xFract="0.03564336"
                           y3="3.19051"
                           yFract="0.54142308"
                           z3="5.40936"
                           zFract="0.98060473"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3758"
                           xFract="0.23347047"
                           y3="4.47286"
                           yFract="0.75903527"
                           z3="1.46349"
                           zFract="0.26530037"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02867"
                           xFract="0.00486524"
                           y3="2.93902"
                           yFract="0.49874573"
                           z3="2.9534"
                           zFract="0.53539014"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58038"
                           xFract="0.26818728"
                           y3="4.64563"
                           yFract="0.78835399"
                           z3="4.0114"
                           zFract="0.72718359"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0286"
                           xFract="0.51394728"
                           y3="0.16888"
                           yFract="0.02865859"
                           z3="0.15719"
                           zFract="0.02849529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51734"
                           xFract="0.76658344"
                           y3="1.64102"
                           yFract="0.27847777"
                           z3="1.2134"
                           zFract="0.21996424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10286"
                           xFract="0.52654905"
                           y3="0.27312"
                           yFract="0.04634791"
                           z3="2.63345"
                           zFract="0.47738984"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5014"
                           xFract="0.76387845"
                           y3="1.41007"
                           yFract="0.23928602"
                           z3="4.2840"
                           zFract="0.77660031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.67013"
                           xFract="0.45311565"
                           y3="2.88047"
                           yFract="0.48880992"
                           z3="5.48994"
                           zFract="0.99521221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44673"
                           xFract="0.75460106"
                           y3="4.17126"
                           yFract="0.70785436"
                           z3="1.38523"
                           zFract="0.25111346"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93878"
                           xFract="0.49870501"
                           y3="2.79077"
                           yFract="0.47358801"
                           z3="2.80016"
                           zFract="0.50761091"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30815"
                           xFract="0.73108432"
                           y3="4.31936"
                           yFract="0.73298663"
                           z3="4.18239"
                           zFract="0.75818053"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s3s10;s2s4s6s8s10s11s12s14;s1s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.281">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87139"
                           xFract="0.99636298"
                           y3="5.66173"
                           yFract="0.9607841"
                           z3="5.50229"
                           zFract="0.99745101"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41109"
                           xFract="0.23945911"
                           y3="1.41026"
                           yFract="0.23931826"
                           z3="1.41063"
                           zFract="0.25571795"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73003"
                           xFract="0.97237447"
                           y3="5.87633"
                           yFract="0.99720128"
                           z3="2.67588"
                           zFract="0.48508152"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40535"
                           xFract="0.23848505"
                           y3="1.29622"
                           yFract="0.21996591"
                           z3="4.0677"
                           zFract="0.73738961"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21035"
                           xFract="0.03569597"
                           y3="3.18465"
                           yFract="0.54042865"
                           z3="5.40562"
                           zFract="0.97992675"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38664"
                           xFract="0.23531"
                           y3="4.47011"
                           yFract="0.7585686"
                           z3="1.46603"
                           zFract="0.26576082"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0279"
                           xFract="0.00473457"
                           y3="2.9458"
                           yFract="0.49989629"
                           z3="2.95873"
                           zFract="0.53635636"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58397"
                           xFract="0.2687965"
                           y3="4.64765"
                           yFract="0.78869678"
                           z3="4.00944"
                           zFract="0.72682828"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03087"
                           xFract="0.51433249"
                           y3="0.1711"
                           yFract="0.02903532"
                           z3="0.15047"
                           zFract="0.02727709"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54293"
                           xFract="0.77092601"
                           y3="1.64467"
                           yFract="0.27909716"
                           z3="1.21853"
                           zFract="0.22089421"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10241"
                           xFract="0.52647269"
                           y3="0.27574"
                           yFract="0.04679252"
                           z3="2.63305"
                           zFract="0.47731733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5108"
                           xFract="0.76547361"
                           y3="1.40356"
                           yFract="0.23818129"
                           z3="4.28437"
                           zFract="0.77666739"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.66817"
                           xFract="0.45278304"
                           y3="2.87666"
                           yFract="0.48816337"
                           z3="5.50165"
                           zFract="0.99733499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44185"
                           xFract="0.75377294"
                           y3="4.17466"
                           yFract="0.70843134"
                           z3="1.38132"
                           zFract="0.25040466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93378"
                           xFract="0.49785652"
                           y3="2.79136"
                           yFract="0.47368813"
                           z3="2.79476"
                           zFract="0.506632"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28506"
                           xFract="0.72716599"
                           y3="4.31209"
                           yFract="0.73175293"
                           z3="4.18668"
                           zFract="0.75895822"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s3s10;s2s4s6s8s10s11s12s14;s1s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.282">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.99577243"
                           y3="5.66846"
                           yFract="0.96192617"
                           z3="5.49598"
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                     <atom elementType="Cu"
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                           x3="1.39964"
                           xFract="0.23751607"
                           y3="1.41179"
                           yFract="0.2395779"
                           z3="1.41623"
                           zFract="0.25673311"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73646"
                           xFract="0.97346563"
                           y3="5.87466"
                           yFract="0.99691789"
                           z3="2.67518"
                           zFract="0.48495463"/>
                     <atom elementType="Cu"
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                           x3="1.39548"
                           xFract="0.23681013"
                           y3="1.29596"
                           yFract="0.21992178"
                           z3="4.06283"
                           zFract="0.73650678"/>
                     <atom elementType="Cu"
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                           x3="0.21018"
                           xFract="0.03566712"
                           y3="3.17725"
                           yFract="0.53917288"
                           z3="5.40185"
                           zFract="0.97924332"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39905"
                           xFract="0.23741595"
                           y3="4.46736"
                           yFract="0.75810193"
                           z3="1.46926"
                           zFract="0.26634635"/>
                     <atom elementType="Cu"
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                           xFract="0.00462427"
                           y3="2.95263"
                           yFract="0.50105532"
                           z3="2.96311"
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                           yFract="0.78900054"
                           z3="4.00731"
                           zFract="0.72644216"/>
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                           y3="0.1717"
                           yFract="0.02913714"
                           z3="0.14314"
                           zFract="0.02594831"/>
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                           xFract="0.77540603"
                           y3="1.64884"
                           yFract="0.2798048"
                           z3="1.22411"
                           zFract="0.22190574"/>
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                           x3="3.10239"
                           xFract="0.52646929"
                           y3="0.2767"
                           yFract="0.04695543"
                           z3="2.63312"
                           zFract="0.47733002"/>
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                           xFract="0.76709762"
                           y3="1.39806"
                           yFract="0.23724795"
                           z3="4.28431"
                           zFract="0.77665651"/>
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                           x3="2.66724"
                           xFract="0.45262522"
                           y3="2.87319"
                           yFract="0.48757452"
                           z3="5.5131"
                           zFract="0.99941064"/>
                     <atom elementType="Cu"
                           id="a14"
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                           xFract="0.75280566"
                           y3="4.17867"
                           yFract="0.70911183"
                           z3="1.37748"
                           zFract="0.24970854"/>
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                           id="a15"
                           x3="2.92857"
                           xFract="0.49697239"
                           y3="2.79244"
                           yFract="0.47387141"
                           z3="2.78939"
                           zFract="0.50565853"/>
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                           id="a16"
                           x3="4.26146"
                           xFract="0.72316112"
                           y3="4.30544"
                           yFract="0.73062444"
                           z3="4.19075"
                           zFract="0.75969602"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s3s10;s2s4s6s8s10s11s12s14;s1s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.283">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.86409"
                           xFract="0.99512418"
                           y3="5.67605"
                           yFract="0.96321417"
                           z3="5.48995"
                           zFract="0.99521402"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38702"
                           xFract="0.23537448"
                           y3="1.41357"
                           yFract="0.23987996"
                           z3="1.42152"
                           zFract="0.25769208"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74228"
                           xFract="0.97445327"
                           y3="5.87273"
                           yFract="0.99659037"
                           z3="2.67479"
                           zFract="0.48488393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38563"
                           xFract="0.2351386"
                           y3="1.29575"
                           yFract="0.21988615"
                           z3="4.05873"
                           zFract="0.73576354"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20953"
                           xFract="0.03555682"
                           y3="3.16859"
                           yFract="0.5377033"
                           z3="5.39813"
                           zFract="0.97856896"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41277"
                           xFract="0.2397442"
                           y3="4.46469"
                           yFract="0.75764884"
                           z3="1.47303"
                           zFract="0.26702978"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02668"
                           xFract="0.00452754"
                           y3="2.95953"
                           yFract="0.50222624"
                           z3="2.96649"
                           zFract="0.53776309"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59381"
                           xFract="0.27046632"
                           y3="4.65096"
                           yFract="0.78925848"
                           z3="4.00511"
                           zFract="0.72604334"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03387"
                           xFract="0.51484159"
                           y3="0.17085"
                           yFract="0.0289929"
                           z3="0.13542"
                           zFract="0.02454884"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59608"
                           xFract="0.77994546"
                           y3="1.6534"
                           yFract="0.28057863"
                           z3="1.23002"
                           zFract="0.2229771"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10283"
                           xFract="0.52654396"
                           y3="0.27609"
                           yFract="0.04685191"
                           z3="2.63361"
                           zFract="0.47741885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52993"
                           xFract="0.76871993"
                           y3="1.3937"
                           yFract="0.23650806"
                           z3="4.28379"
                           zFract="0.77656224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.66733"
                           xFract="0.45264049"
                           y3="2.87002"
                           yFract="0.48703657"
                           z3="0.00782"
                           zFract="0.0014176"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42976"
                           xFract="0.75172129"
                           y3="4.18326"
                           yFract="0.70989074"
                           z3="1.37374"
                           zFract="0.24903056"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92324"
                           xFract="0.4960679"
                           y3="2.79391"
                           yFract="0.47412086"
                           z3="2.78409"
                           zFract="0.50469775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23772"
                           xFract="0.71913249"
                           y3="4.29949"
                           yFract="0.72961473"
                           z3="4.19458"
                           zFract="0.76039032"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" 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 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.284">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.86007"
                           xFract="0.994442"
                           y3="5.68417"
                           yFract="0.96459212"
                           z3="5.48435"
                           zFract="0.99419886"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37351"
                           xFract="0.23308186"
                           y3="1.41554"
                           yFract="0.24021427"
                           z3="1.4264"
                           zFract="0.25857672"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74739"
                           xFract="0.97532043"
                           y3="5.87043"
                           yFract="0.99620007"
                           z3="2.6747"
                           zFract="0.48486761"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3760"
                           xFract="0.23350441"
                           y3="1.29562"
                           yFract="0.21986409"
                           z3="4.05545"
                           zFract="0.73516894"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20847"
                           xFract="0.03537694"
                           y3="3.15899"
                           yFract="0.5360742"
                           z3="5.39455"
                           zFract="0.97791998"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42749"
                           xFract="0.24224216"
                           y3="4.46216"
                           yFract="0.7572195"
                           z3="1.47713"
                           zFract="0.26777302"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02616"
                           xFract="0.0044393"
                           y3="2.96653"
                           yFract="0.50341413"
                           z3="2.96884"
                           zFract="0.53818909"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59985"
                           xFract="0.2714913"
                           y3="4.65217"
                           yFract="0.78946381"
                           z3="4.00292"
                           zFract="0.72564634"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03459"
                           xFract="0.51496377"
                           y3="0.16874"
                           yFract="0.02863484"
                           z3="0.12752"
                           zFract="0.02311673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.62269"
                           xFract="0.78446112"
                           y3="1.65821"
                           yFract="0.28139487"
                           z3="1.23616"
                           zFract="0.22409016"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10373"
                           xFract="0.52669669"
                           y3="0.27405"
                           yFract="0.04650573"
                           z3="2.63443"
                           zFract="0.4775675"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5393"
                           xFract="0.77031"
                           y3="1.39057"
                           yFract="0.23597691"
                           z3="4.28279"
                           zFract="0.77638096"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.66843"
                           xFract="0.45282716"
                           y3="2.86706"
                           yFract="0.48653427"
                           z3="0.01838"
                           zFract="0.00333191"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42281"
                           xFract="0.75054189"
                           y3="4.18836"
                           yFract="0.7107562"
                           z3="1.37014"
                           zFract="0.24837795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91787"
                           xFract="0.49515662"
                           y3="2.79566"
                           yFract="0.47441783"
                           z3="2.7789"
                           zFract="0.50375691"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21422"
                           xFract="0.71514459"
                           y3="4.29432"
                           yFract="0.7287374"
                           z3="4.19814"
                           zFract="0.76103568"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" 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 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.285">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="5.85597"
                           xFract="0.99374623"
                           y3="5.69249"
                           yFract="0.96600401"
                           z3="5.4793"
                           zFract="0.9932834"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3594"
                           xFract="0.23068742"
                           y3="1.41761"
                           yFract="0.24056554"
                           z3="1.43078"
                           zFract="0.25937073"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7517"
                           xFract="0.97605183"
                           y3="5.86766"
                           yFract="0.99573"
                           z3="2.67492"
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                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36681"
                           xFract="0.23194489"
                           y3="1.29561"
                           yFract="0.21986239"
                           z3="4.05303"
                           zFract="0.73473024"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20705"
                           xFract="0.03513597"
                           y3="3.14879"
                           yFract="0.53434328"
                           z3="5.3912"
                           zFract="0.9773127"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44288"
                           xFract="0.24485381"
                           y3="4.45986"
                           yFract="0.7568292"
                           z3="1.48139"
                           zFract="0.26854527"/>
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                           id="a7"
                           x3="0.02567"
                           xFract="0.00435615"
                           y3="2.97366"
                           yFract="0.50462407"
                           z3="2.97017"
                           zFract="0.53843019"/>
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                           xFract="0.27260961"
                           y3="4.65304"
                           yFract="0.78961145"
                           z3="4.00086"
                           zFract="0.7252729"/>
                     <atom elementType="Cu"
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                           x3="3.0348"
                           xFract="0.51499941"
                           y3="0.16561"
                           yFract="0.02810368"
                           z3="0.11964"
                           zFract="0.02168825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64868"
                           xFract="0.78887157"
                           y3="1.66312"
                           yFract="0.28222809"
                           z3="1.24243"
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                           xFract="0.52692578"
                           y3="0.27075"
                           yFract="0.04594573"
                           z3="2.63549"
                           zFract="0.47775965"/>
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                           id="a12"
                           x3="4.54828"
                           xFract="0.77183389"
                           y3="1.38873"
                           yFract="0.23566466"
                           z3="4.2813"
                           zFract="0.77611086"/>
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                           x3="2.67048"
                           xFract="0.45317504"
                           y3="2.86423"
                           yFract="0.48605402"
                           z3="0.02833"
                           zFract="0.00513564"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41543"
                           xFract="0.74928952"
                           y3="4.19391"
                           yFract="0.71169802"
                           z3="1.36669"
                           zFract="0.24775254"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91255"
                           xFract="0.49425383"
                           y3="2.79757"
                           yFract="0.47474196"
                           z3="2.77388"
                           zFract="0.50284689"/>
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                           id="a16"
                           x3="4.19137"
                           xFract="0.71126699"
                           y3="4.28994"
                           yFract="0.72799412"
                           z3="4.20141"
                           zFract="0.76162846"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.286">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85192"
                           xFract="0.99305896"
                           y3="5.70068"
                           yFract="0.96739384"
                           z3="5.47488"
                           zFract="0.99248215"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34504"
                           xFract="0.22825056"
                           y3="1.41972"
                           yFract="0.2409236"
                           z3="1.43461"
                           zFract="0.26006503"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75516"
                           xFract="0.97663898"
                           y3="5.86434"
                           yFract="0.99516661"
                           z3="2.67542"
                           zFract="0.48499813"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35823"
                           xFract="0.23048888"
                           y3="1.29574"
                           yFract="0.21988445"
                           z3="4.05146"
                           zFract="0.73444563"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20534"
                           xFract="0.03484578"
                           y3="3.13834"
                           yFract="0.53256993"
                           z3="5.38814"
                           zFract="0.97675798"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45862"
                           xFract="0.24752486"
                           y3="4.45782"
                           yFract="0.75648301"
                           z3="1.48563"
                           zFract="0.26931389"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02518"
                           xFract="0.00427299"
                           y3="2.98095"
                           yFract="0.50586117"
                           z3="2.9705"
                           zFract="0.53849002"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61342"
                           xFract="0.2737941"
                           y3="4.65356"
                           yFract="0.7896997"
                           z3="3.99901"
                           zFract="0.72493754"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03453"
                           xFract="0.51495359"
                           y3="0.16167"
                           yFract="0.02743507"
                           z3="0.11198"
                           zFract="0.02029965"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.67358"
                           xFract="0.79309705"
                           y3="1.66801"
                           yFract="0.28305791"
                           z3="1.24873"
                           zFract="0.22636884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10684"
                           xFract="0.52722445"
                           y3="0.26637"
                           yFract="0.04520245"
                           z3="2.63671"
                           zFract="0.47798081"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55671"
                           xFract="0.77326445"
                           y3="1.38821"
                           yFract="0.23557642"
                           z3="4.27932"
                           zFract="0.77575193"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.67338"
                           xFract="0.45366716"
                           y3="2.86147"
                           yFract="0.48558566"
                           z3="0.03756"
                           zFract="0.00680885"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40778"
                           xFract="0.74799133"
                           y3="4.19981"
                           yFract="0.71269924"
                           z3="1.36341"
                           zFract="0.24715794"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90735"
                           xFract="0.4933714"
                           y3="2.7995"
                           yFract="0.47506947"
                           z3="2.76906"
                           zFract="0.50197312"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.16953"
                           xFract="0.70756079"
                           y3="4.28639"
                           yFract="0.72739169"
                           z3="4.20439"
                           zFract="0.76216867"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.287">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84802"
                           xFract="0.99239713"
                           y3="5.70845"
                           yFract="0.96871239"
                           z3="5.47117"
                           zFract="0.9918096"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33074"
                           xFract="0.22582388"
                           y3="1.42181"
                           yFract="0.24127827"
                           z3="1.43785"
                           zFract="0.26065237"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75774"
                           xFract="0.9770768"
                           y3="5.8604"
                           yFract="0.994498"
                           z3="2.6762"
                           zFract="0.48513953"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35041"
                           xFract="0.22916184"
                           y3="1.29601"
                           yFract="0.21993027"
                           z3="4.0507"
                           zFract="0.73430786"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20341"
                           xFract="0.03451826"
                           y3="3.12796"
                           yFract="0.53080847"
                           z3="5.38541"
                           zFract="0.97626309"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47442"
                           xFract="0.25020608"
                           y3="4.4561"
                           yFract="0.75619113"
                           z3="1.4897"
                           zFract="0.2700517"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02468"
                           xFract="0.00418815"
                           y3="2.98842"
                           yFract="0.50712881"
                           z3="2.9699"
                           zFract="0.53838125"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6206"
                           xFract="0.27501253"
                           y3="4.65372"
                           yFract="0.78972685"
                           z3="3.99747"
                           zFract="0.72465837"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03382"
                           xFract="0.5148331"
                           y3="0.15716"
                           yFract="0.02666973"
                           z3="0.10468"
                           zFract="0.01897631"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.69697"
                           xFract="0.79706628"
                           y3="1.67276"
                           yFract="0.28386398"
                           z3="1.25496"
                           zFract="0.22749821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10897"
                           xFract="0.5275859"
                           y3="0.26114"
                           yFract="0.04431493"
                           z3="2.6380"
                           zFract="0.47821466"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5644"
                           xFract="0.77456942"
                           y3="1.38901"
                           yFract="0.23571218"
                           z3="4.27688"
                           zFract="0.7753096"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.67704"
                           xFract="0.45428826"
                           y3="2.85868"
                           yFract="0.4851122"
                           z3="0.04604"
                           zFract="0.0083461"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39999"
                           xFract="0.74666938"
                           y3="4.20598"
                           yFract="0.71374628"
                           z3="1.36033"
                           zFract="0.2465996"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90234"
                           xFract="0.49252121"
                           y3="2.80132"
                           yFract="0.47537832"
                           z3="2.76446"
                           zFract="0.50113924"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.14903"
                           xFract="0.70408198"
                           y3="4.28364"
                           yFract="0.72692502"
                           z3="4.20706"
                           zFract="0.76265269"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.288">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84437"
                           xFract="0.99177774"
                           y3="5.71558"
                           yFract="0.96992234"
                           z3="5.4682"
                           zFract="0.9912712"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31681"
                           xFract="0.22345999"
                           y3="1.42381"
                           yFract="0.24161767"
                           z3="1.44048"
                           zFract="0.26112914"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75946"
                           xFract="0.97736868"
                           y3="5.85578"
                           yFract="0.99371399"
                           z3="2.67724"
                           zFract="0.48532806"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34346"
                           xFract="0.22798244"
                           y3="1.29645"
                           yFract="0.22000494"
                           z3="4.05072"
                           zFract="0.73431149"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20134"
                           xFract="0.03416699"
                           y3="3.11793"
                           yFract="0.5291064"
                           z3="5.38305"
                           zFract="0.97583527"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49003"
                           xFract="0.25285507"
                           y3="4.45474"
                           yFract="0.75596034"
                           z3="1.49347"
                           zFract="0.27073512"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02417"
                           xFract="0.0041016"
                           y3="2.9961"
                           yFract="0.50843209"
                           z3="2.96844"
                           zFract="0.53811658"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62781"
                           xFract="0.27623606"
                           y3="4.65353"
                           yFract="0.7896946"
                           z3="3.99628"
                           zFract="0.72444265"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03272"
                           xFract="0.51464643"
                           y3="0.1523"
                           yFract="0.025845"
                           z3="0.09787"
                           zFract="0.0177418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.71852"
                           xFract="0.80072328"
                           y3="1.67728"
                           yFract="0.28463101"
                           z3="1.26107"
                           zFract="0.22860583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11142"
                           xFract="0.52800166"
                           y3="0.25526"
                           yFract="0.0433171"
                           z3="2.63931"
                           zFract="0.47845214"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57125"
                           xFract="0.77573185"
                           y3="1.39109"
                           yFract="0.23606515"
                           z3="4.2740"
                           zFract="0.77478752"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.68136"
                           xFract="0.45502135"
                           y3="2.85579"
                           yFract="0.48462177"
                           z3="0.05372"
                           zFract="0.00973832"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39218"
                           xFract="0.74534404"
                           y3="4.21235"
                           yFract="0.71482725"
                           z3="1.35744"
                           zFract="0.24607571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89758"
                           xFract="0.49171345"
                           y3="2.80292"
                           yFract="0.47564984"
                           z3="2.76011"
                           zFract="0.50035067"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13013"
                           xFract="0.70087469"
                           y3="4.28167"
                           yFract="0.72659072"
                           z3="4.20942"
                           zFract="0.76308051"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.289">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84102"
                           xFract="0.99120925"
                           y3="5.72187"
                           yFract="0.97098974"
                           z3="5.46599"
                           zFract="0.99087057"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30351"
                           xFract="0.221203"
                           y3="1.42569"
                           yFract="0.2419367"
                           z3="1.44252"
                           zFract="0.26149895"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76034"
                           xFract="0.97751802"
                           y3="5.85046"
                           yFract="0.9928112"
                           z3="2.67854"
                           zFract="0.48556373"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33746"
                           xFract="0.22696425"
                           y3="1.29705"
                           yFract="0.22010675"
                           z3="4.05143"
                           zFract="0.7344402"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19921"
                           xFract="0.03380553"
                           y3="3.10848"
                           yFract="0.52750275"
                           z3="5.38105"
                           zFract="0.97547271"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50525"
                           xFract="0.25543787"
                           y3="4.45376"
                           yFract="0.75579404"
                           z3="1.49683"
                           zFract="0.27134422"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02365"
                           xFract="0.00401336"
                           y3="3.00403"
                           yFract="0.5097778"
                           z3="2.96622"
                           zFract="0.53771414"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6349"
                           xFract="0.27743921"
                           y3="4.65298"
                           yFract="0.78960127"
                           z3="3.9955"
                           zFract="0.72430125"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03126"
                           xFract="0.51439867"
                           y3="0.14727"
                           yFract="0.02499142"
                           z3="0.09163"
                           zFract="0.01661062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.73796"
                           xFract="0.8040222"
                           y3="1.68149"
                           yFract="0.28534544"
                           z3="1.2670"
                           zFract="0.22968081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11414"
                           xFract="0.52846324"
                           y3="0.24892"
                           yFract="0.04224122"
                           z3="2.64056"
                           zFract="0.47867874"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57714"
                           xFract="0.77673138"
                           y3="1.39438"
                           yFract="0.23662346"
                           z3="4.27071"
                           zFract="0.77419111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.68622"
                           xFract="0.45584609"
                           y3="2.85274"
                           yFract="0.48410419"
                           z3="0.0606"
                           zFract="0.01098552"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38444"
                           xFract="0.74403058"
                           y3="4.21885"
                           yFract="0.71593029"
                           z3="1.35475"
                           zFract="0.24558807"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8931"
                           xFract="0.4909532"
                           y3="2.80418"
                           yFract="0.47586366"
                           z3="2.75602"
                           zFract="0.49960924"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.11299"
                           xFract="0.69796606"
                           y3="4.28042"
                           yFract="0.72637859"
                           z3="4.21146"
                           zFract="0.76345032"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.290">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83802"
                           xFract="0.99070016"
                           y3="5.72721"
                           yFract="0.97189592"
                           z3="5.46454"
                           zFract="0.99060772"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29107"
                           xFract="0.21909196"
                           y3="1.42739"
                           yFract="0.24222519"
                           z3="1.4440"
                           zFract="0.26176724"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76042"
                           xFract="0.97753159"
                           y3="5.84441"
                           yFract="0.99178453"
                           z3="2.68008"
                           zFract="0.4858429"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33244"
                           xFract="0.22611237"
                           y3="1.29781"
                           yFract="0.22023573"
                           z3="4.05276"
                           zFract="0.7346813"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19708"
                           xFract="0.03344408"
                           y3="3.0998"
                           yFract="0.52602977"
                           z3="5.37942"
                           zFract="0.97517723"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51993"
                           xFract="0.25792904"
                           y3="4.45319"
                           yFract="0.75569731"
                           z3="1.49971"
                           zFract="0.27186631"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02314"
                           xFract="0.00392681"
                           y3="3.01221"
                           yFract="0.51116593"
                           z3="2.96333"
                           zFract="0.53719024"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64172"
                           xFract="0.27859655"
                           y3="4.6521"
                           yFract="0.78945194"
                           z3="3.99517"
                           zFract="0.72424143"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0295"
                           xFract="0.51410001"
                           y3="0.14224"
                           yFract="0.02413784"
                           z3="0.0860"
                           zFract="0.01559002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.75511"
                           xFract="0.80693252"
                           y3="1.68534"
                           yFract="0.28599878"
                           z3="1.27272"
                           zFract="0.23071773"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11709"
                           xFract="0.52896385"
                           y3="0.24231"
                           yFract="0.04111952"
                           z3="2.64172"
                           zFract="0.47888902"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58202"
                           xFract="0.7775595"
                           y3="1.39881"
                           yFract="0.23737522"
                           z3="4.26704"
                           zFract="0.77352582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.69152"
                           xFract="0.45674549"
                           y3="2.84946"
                           yFract="0.48354758"
                           z3="0.06669"
                           zFract="0.01208951"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37684"
                           xFract="0.74274087"
                           y3="4.22541"
                           yFract="0.71704351"
                           z3="1.35224"
                           zFract="0.24513305"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88893"
                           xFract="0.49024556"
                           y3="2.80504"
                           yFract="0.4760096"
                           z3="2.75219"
                           zFract="0.49891494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.09776"
                           xFract="0.69538156"
                           y3="4.27984"
                           yFract="0.72628017"
                           z3="4.21319"
                           zFract="0.76376393"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.291">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83537"
                           xFract="0.99025046"
                           y3="5.7315"
                           yFract="0.97262393"
                           z3="5.4638"
                           zFract="0.99047357"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27965"
                           xFract="0.21715401"
                           y3="1.42889"
                           yFract="0.24247974"
                           z3="1.44495"
                           zFract="0.26193945"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75977"
                           xFract="0.97742129"
                           y3="5.83764"
                           yFract="0.99063567"
                           z3="2.68186"
                           zFract="0.48616557"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32842"
                           xFract="0.22543018"
                           y3="1.29872"
                           yFract="0.22039015"
                           z3="4.05461"
                           zFract="0.73501666"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19501"
                           xFract="0.0330928"
                           y3="3.09203"
                           yFract="0.52471122"
                           z3="5.37814"
                           zFract="0.97494519"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53397"
                           xFract="0.2603116"
                           y3="4.45304"
                           yFract="0.75567186"
                           z3="1.50205"
                           zFract="0.2722905"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02264"
                           xFract="0.00384196"
                           y3="3.0207"
                           yFract="0.51260666"
                           z3="2.95988"
                           zFract="0.53656483"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64814"
                           xFract="0.27968602"
                           y3="4.6509"
                           yFract="0.7892483"
                           z3="3.9953"
                           zFract="0.72426499"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02747"
                           xFract="0.51375552"
                           y3="0.13737"
                           yFract="0.02331141"
                           z3="0.08102"
                           zFract="0.01468724"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.76984"
                           xFract="0.80943218"
                           y3="1.68879"
                           yFract="0.28658424"
                           z3="1.27823"
                           zFract="0.23171658"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12022"
                           xFract="0.52949501"
                           y3="0.23557"
                           yFract="0.03997575"
                           z3="2.64277"
                           zFract="0.47907937"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58586"
                           xFract="0.77821114"
                           y3="1.4043"
                           yFract="0.23830686"
                           z3="4.26303"
                           zFract="0.77279889"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.69719"
                           xFract="0.45770767"
                           y3="2.84589"
                           yFract="0.48294176"
                           z3="0.07203"
                           zFract="0.01305754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36944"
                           xFract="0.74148511"
                           y3="4.23198"
                           yFract="0.71815842"
                           z3="1.34991"
                           zFract="0.24471067"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88509"
                           xFract="0.48959392"
                           y3="2.8054"
                           yFract="0.47607069"
                           z3="2.74862"
                           zFract="0.49826778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.0845"
                           xFract="0.69313137"
                           y3="4.27986"
                           yFract="0.72628356"
                           z3="4.21462"
                           zFract="0.76402316"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s13s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.292">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83309"
                           xFract="0.98986354"
                           y3="5.73473"
                           yFract="0.97317205"
                           z3="5.46375"
                           zFract="0.99046451"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26938"
                           xFract="0.21541121"
                           y3="1.43014"
                           yFract="0.24269186"
                           z3="1.44543"
                           zFract="0.26202647"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75845"
                           xFract="0.97719729"
                           y3="5.83014"
                           yFract="0.98936294"
                           z3="2.68388"
                           zFract="0.48653176"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32537"
                           xFract="0.2249126"
                           y3="1.29977"
                           yFract="0.22056833"
                           z3="4.0569"
                           zFract="0.73543179"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19305"
                           xFract="0.03276019"
                           y3="3.08528"
                           yFract="0.52356576"
                           z3="5.37717"
                           zFract="0.97476935"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54729"
                           xFract="0.26257198"
                           y3="4.4533"
                           yFract="0.75571598"
                           z3="1.50383"
                           zFract="0.27261318"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02216"
                           xFract="0.00376051"
                           y3="3.02951"
                           yFract="0.5141017"
                           z3="2.95593"
                           zFract="0.53584878"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65409"
                           xFract="0.28069572"
                           y3="4.6494"
                           yFract="0.78899375"
                           z3="3.99589"
                           zFract="0.72437195"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02522"
                           xFract="0.5133737"
                           y3="0.13275"
                           yFract="0.02252741"
                           z3="0.07668"
                           zFract="0.01390049"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.78209"
                           xFract="0.81151098"
                           y3="1.69182"
                           yFract="0.28709842"
                           z3="1.28352"
                           zFract="0.23267554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12349"
                           xFract="0.53004992"
                           y3="0.22885"
                           yFract="0.03883538"
                           z3="2.64368"
                           zFract="0.47924433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58867"
                           xFract="0.77868799"
                           y3="1.41074"
                           yFract="0.23939972"
                           z3="4.2587"
                           zFract="0.77201395"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.70314"
                           xFract="0.45871738"
                           y3="2.84199"
                           yFract="0.48227994"
                           z3="0.07667"
                           zFract="0.01389868"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36228"
                           xFract="0.74027007"
                           y3="4.23852"
                           yFract="0.71926825"
                           z3="1.34774"
                           zFract="0.2443173"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88158"
                           xFract="0.48899828"
                           y3="2.80522"
                           yFract="0.47604015"
                           z3="2.74531"
                           zFract="0.49766774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.07323"
                           xFract="0.69121887"
                           y3="4.2804"
                           yFract="0.7263752"
                           z3="4.21573"
                           zFract="0.76422438"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s13s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.293">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83115"
                           xFract="0.98953433"
                           y3="5.73689"
                           yFract="0.9735386"
                           z3="5.46432"
                           zFract="0.99056784"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26035"
                           xFract="0.21387884"
                           y3="1.43113"
                           yFract="0.24285986"
                           z3="1.4455"
                           zFract="0.26203916"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75652"
                           xFract="0.97686977"
                           y3="5.82195"
                           yFract="0.98797311"
                           z3="2.68614"
                           zFract="0.48694145"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32326"
                           xFract="0.22455454"
                           y3="1.30094"
                           yFract="0.22076688"
                           z3="4.05955"
                           zFract="0.73591218"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19123"
                           xFract="0.03245134"
                           y3="3.07963"
                           yFract="0.52260697"
                           z3="5.3765"
                           zFract="0.97464789"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55987"
                           xFract="0.26470678"
                           y3="4.45399"
                           yFract="0.75583307"
                           z3="1.50501"
                           zFract="0.27282709"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02173"
                           xFract="0.00368754"
                           y3="3.03869"
                           yFract="0.51565953"
                           z3="2.95156"
                           zFract="0.53505659"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65948"
                           xFract="0.28161039"
                           y3="4.64761"
                           yFract="0.78868999"
                           z3="3.99695"
                           zFract="0.7245641"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02278"
                           xFract="0.51295964"
                           y3="0.12851"
                           yFract="0.02180789"
                           z3="0.07297"
                           zFract="0.01322795"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.79182"
                           xFract="0.81316214"
                           y3="1.6944"
                           yFract="0.28753624"
                           z3="1.28862"
                           zFract="0.23360007"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12689"
                           xFract="0.53062689"
                           y3="0.22223"
                           yFract="0.03771198"
                           z3="2.64446"
                           zFract="0.47938573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59044"
                           xFract="0.77898836"
                           y3="1.41806"
                           yFract="0.24064191"
                           z3="4.2541"
                           zFract="0.77118006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.70933"
                           xFract="0.45976781"
                           y3="2.83771"
                           yFract="0.48155363"
                           z3="0.08063"
                           zFract="0.01461655"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35536"
                           xFract="0.73909576"
                           y3="4.2450"
                           yFract="0.72036789"
                           z3="1.34571"
                           zFract="0.2439493"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87842"
                           xFract="0.48846204"
                           y3="2.80445"
                           yFract="0.47590948"
                           z3="2.74225"
                           zFract="0.49711303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.06396"
                           xFract="0.68964577"
                           y3="4.2814"
                           yFract="0.7265449"
                           z3="4.21654"
                           zFract="0.76437121"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s13s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.294">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82952"
                           xFract="0.98925772"
                           y3="5.7380"
                           yFract="0.97372696"
                           z3="5.46547"
                           zFract="0.99077631"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25261"
                           xFract="0.21256538"
                           y3="1.43181"
                           yFract="0.24297525"
                           z3="1.44521"
                           zFract="0.26198659"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75407"
                           xFract="0.97645401"
                           y3="5.81307"
                           yFract="0.98646619"
                           z3="2.68864"
                           zFract="0.48739465"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32203"
                           xFract="0.22434581"
                           y3="1.30222"
                           yFract="0.22098409"
                           z3="4.06248"
                           zFract="0.73644333"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18957"
                           xFract="0.03216964"
                           y3="3.0751"
                           yFract="0.52183823"
                           z3="5.37609"
                           zFract="0.97457357"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57171"
                           xFract="0.266716"
                           y3="4.45509"
                           yFract="0.75601974"
                           z3="1.5056"
                           zFract="0.27293404"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02137"
                           xFract="0.00362645"
                           y3="3.04825"
                           yFract="0.51728184"
                           z3="2.94684"
                           zFract="0.53420095"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66425"
                           xFract="0.28241985"
                           y3="4.64555"
                           yFract="0.78834041"
                           z3="3.99847"
                           zFract="0.72483965"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02018"
                           xFract="0.51251842"
                           y3="0.12471"
                           yFract="0.02116303"
                           z3="0.06987"
                           zFract="0.01266598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.79904"
                           xFract="0.81438736"
                           y3="1.69654"
                           yFract="0.2878994"
                           z3="1.29354"
                           zFract="0.23449196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13037"
                           xFract="0.53121744"
                           y3="0.21581"
                           yFract="0.03662252"
                           z3="2.64509"
                           zFract="0.47949993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59122"
                           xFract="0.77912072"
                           y3="1.42617"
                           yFract="0.24201816"
                           z3="4.24924"
                           zFract="0.77029905"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71571"
                           xFract="0.46085048"
                           y3="2.83301"
                           yFract="0.48075605"
                           z3="0.08397"
                           zFract="0.01522202"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34869"
                           xFract="0.73796387"
                           y3="4.25139"
                           yFract="0.72145226"
                           z3="1.34379"
                           zFract="0.24360124"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87559"
                           xFract="0.48798179"
                           y3="2.80307"
                           yFract="0.47567529"
                           z3="2.73944"
                           zFract="0.49660363"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.05666"
                           xFract="0.68840698"
                           y3="4.28277"
                           yFract="0.72677738"
                           z3="4.21706"
                           zFract="0.76446548"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s13s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.295">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82818"
                           xFract="0.98903033"
                           y3="5.73811"
                           yFract="0.97374563"
                           z3="5.46714"
                           zFract="0.99107905"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24619"
                           xFract="0.21147592"
                           y3="1.43217"
                           yFract="0.24303634"
                           z3="1.44462"
                           zFract="0.26187963"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75113"
                           xFract="0.9759551"
                           y3="5.80355"
                           yFract="0.98485067"
                           z3="2.69141"
                           zFract="0.48789679"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32164"
                           xFract="0.22427963"
                           y3="1.3036"
                           yFract="0.22121828"
                           z3="4.06564"
                           zFract="0.73701617"/>
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                           id="a5"
                           x3="0.18811"
                           xFract="0.03192189"
                           y3="3.07173"
                           yFract="0.52126635"
                           z3="5.37593"
                           zFract="0.97454456"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5828"
                           xFract="0.26859795"
                           y3="4.45659"
                           yFract="0.75627429"
                           z3="1.50557"
                           zFract="0.2729286"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02109"
                           xFract="0.00357893"
                           y3="3.05822"
                           yFract="0.51897373"
                           z3="2.94181"
                           zFract="0.53328911"/>
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                           id="a8"
                           x3="1.66837"
                           xFract="0.28311901"
                           y3="4.64323"
                           yFract="0.78794671"
                           z3="4.00045"
                           zFract="0.72519858"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01744"
                           xFract="0.51205345"
                           y3="0.12142"
                           yFract="0.02060473"
                           z3="0.06735"
                           zFract="0.01220916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.80376"
                           xFract="0.81518833"
                           y3="1.69823"
                           yFract="0.28818619"
                           z3="1.29831"
                           zFract="0.23535666"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13393"
                           xFract="0.53182157"
                           y3="0.20965"
                           yFract="0.03557718"
                           z3="2.64559"
                           zFract="0.47959057"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59104"
                           xFract="0.77909018"
                           y3="1.4350"
                           yFract="0.24351659"
                           z3="4.24414"
                           zFract="0.76937452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72225"
                           xFract="0.4619603"
                           y3="2.82788"
                           yFract="0.4798855"
                           z3="0.08671"
                           zFract="0.01571872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34227"
                           xFract="0.73687441"
                           y3="4.25766"
                           yFract="0.72251627"
                           z3="1.34196"
                           zFract="0.2432695"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8731"
                           xFract="0.48755924"
                           y3="2.80107"
                           yFract="0.4753359"
                           z3="2.73687"
                           zFract="0.49613774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.0513"
                           xFract="0.68749739"
                           y3="4.28448"
                           yFract="0.72706757"
                           z3="4.21731"
                           zFract="0.7645108"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s13s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.296">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82708"
                           xFract="0.98884366"
                           y3="5.73729"
                           yFract="0.97360648"
                           z3="5.46927"
                           zFract="0.99146517"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2411"
                           xFract="0.21061215"
                           y3="1.43218"
                           yFract="0.24303804"
                           z3="1.44377"
                           zFract="0.26172554"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74779"
                           xFract="0.97538831"
                           y3="5.79341"
                           yFract="0.98312993"
                           z3="2.69444"
                           zFract="0.48844607"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32201"
                           xFract="0.22434242"
                           y3="1.30506"
                           yFract="0.22146604"
                           z3="4.06896"
                           zFract="0.73761802"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18684"
                           xFract="0.03170637"
                           y3="3.06952"
                           yFract="0.52089132"
                           z3="5.37599"
                           zFract="0.97455544"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59317"
                           xFract="0.27035772"
                           y3="4.4585"
                           yFract="0.75659841"
                           z3="1.50494"
                           zFract="0.2728144"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02092"
                           xFract="0.00355008"
                           y3="3.06861"
                           yFract="0.52073689"
                           z3="2.93651"
                           zFract="0.53232833"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6718"
                           xFract="0.28370107"
                           y3="4.64065"
                           yFract="0.78750889"
                           z3="4.00287"
                           zFract="0.72563728"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01459"
                           xFract="0.51156981"
                           y3="0.11869"
                           yFract="0.02014145"
                           z3="0.06538"
                           zFract="0.01185204"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.80603"
                           xFract="0.81557354"
                           y3="1.69945"
                           yFract="0.28839322"
                           z3="1.30294"
                           zFract="0.23619599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13753"
                           xFract="0.53243248"
                           y3="0.20381"
                           yFract="0.03458614"
                           z3="2.64597"
                           zFract="0.47965946"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58996"
                           xFract="0.7789069"
                           y3="1.44447"
                           yFract="0.24512363"
                           z3="4.23882"
                           zFract="0.76841012"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72893"
                           xFract="0.46309389"
                           y3="2.82228"
                           yFract="0.47893519"
                           z3="0.08891"
                           zFract="0.01611754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33608"
                           xFract="0.73582398"
                           y3="4.2638"
                           yFract="0.72355821"
                           z3="1.34021"
                           zFract="0.24295227"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87093"
                           xFract="0.487191"
                           y3="2.79842"
                           yFract="0.4748862"
                           z3="2.73455"
                           zFract="0.49571718"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.04783"
                           xFract="0.68690854"
                           y3="4.28645"
                           yFract="0.72740187"
                           z3="4.21728"
                           zFract="0.76450536"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s13s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.297">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="5.82619"
                           xFract="0.98869263"
                           y3="5.73559"
                           yFract="0.97331799"
                           z3="5.47182"
                           zFract="0.99192743"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23731"
                           xFract="0.209969"
                           y3="1.43181"
                           yFract="0.24297525"
                           z3="1.44273"
                           zFract="0.26153701"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7441"
                           xFract="0.97476212"
                           y3="5.7827"
                           yFract="0.98131246"
                           z3="2.69776"
                           zFract="0.48904791"/>
                     <atom elementType="Cu"
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                           x3="1.32308"
                           xFract="0.22452399"
                           y3="1.30659"
                           yFract="0.22172567"
                           z3="4.07238"
                           zFract="0.738238"/>
                     <atom elementType="Cu"
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                           x3="0.18577"
                           xFract="0.03152479"
                           y3="3.06847"
                           yFract="0.52071314"
                           z3="5.37627"
                           zFract="0.9746062"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60285"
                           xFract="0.27200039"
                           y3="4.4608"
                           yFract="0.75698871"
                           z3="1.50369"
                           zFract="0.2725878"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02087"
                           xFract="0.0035416"
                           y3="3.07943"
                           yFract="0.52257303"
                           z3="2.93096"
                           zFract="0.53132223"/>
                     <atom elementType="Cu"
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                           x3="1.67453"
                           xFract="0.28416435"
                           y3="4.63781"
                           yFract="0.78702695"
                           z3="4.00572"
                           zFract="0.72615392"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01164"
                           xFract="0.5110692"
                           y3="0.11657"
                           yFract="0.01978169"
                           z3="0.06392"
                           zFract="0.01158737"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.80589"
                           xFract="0.81554979"
                           y3="1.70021"
                           yFract="0.28852219"
                           z3="1.30747"
                           zFract="0.23701718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.14115"
                           xFract="0.53304679"
                           y3="0.19831"
                           yFract="0.0336528"
                           z3="2.64624"
                           zFract="0.47970841"/>
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                           id="a12"
                           x3="4.58803"
                           xFract="0.77857939"
                           y3="1.45453"
                           yFract="0.24683079"
                           z3="4.2333"
                           zFract="0.76740945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.73575"
                           xFract="0.46425123"
                           y3="2.8162"
                           yFract="0.47790343"
                           z3="0.09058"
                           zFract="0.01642027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33011"
                           xFract="0.73481089"
                           y3="4.26976"
                           yFract="0.72456961"
                           z3="1.33851"
                           zFract="0.24264409"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86908"
                           xFract="0.48687706"
                           y3="2.79515"
                           yFract="0.47433129"
                           z3="2.73247"
                           zFract="0.49534012"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.04621"
                           xFract="0.68663363"
                           y3="4.28865"
                           yFract="0.72777521"
                           z3="4.21699"
                           zFract="0.76445279"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
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                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s13s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.298">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82546"
                           xFract="0.98856875"
                           y3="5.73309"
                           yFract="0.97289375"
                           z3="5.47471"
                           zFract="0.99245133"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23479"
                           xFract="0.20954136"
                           y3="1.43105"
                           yFract="0.24284628"
                           z3="1.44153"
                           zFract="0.26131948"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7401"
                           xFract="0.97408333"
                           y3="5.77147"
                           yFract="0.97940676"
                           z3="2.70139"
                           zFract="0.48970596"/>
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                           id="a4"
                           x3="1.32478"
                           xFract="0.22481248"
                           y3="1.30818"
                           yFract="0.22199549"
                           z3="4.07587"
                           zFract="0.73887066"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18491"
                           xFract="0.03137885"
                           y3="3.06857"
                           yFract="0.52073011"
                           z3="5.37676"
                           zFract="0.97469503"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61186"
                           xFract="0.27352937"
                           y3="4.46348"
                           yFract="0.7574435"
                           z3="1.50185"
                           zFract="0.27225424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02098"
                           xFract="0.00356026"
                           y3="3.09068"
                           yFract="0.52448213"
                           z3="2.92518"
                           zFract="0.53027444"/>
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                           id="a8"
                           x3="1.67657"
                           xFract="0.28451053"
                           y3="4.63471"
                           yFract="0.78650089"
                           z3="4.0090"
                           zFract="0.72674852"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.00864"
                           xFract="0.51056011"
                           y3="0.1151"
                           yFract="0.01953224"
                           z3="0.06294"
                           zFract="0.01140972"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.80343"
                           xFract="0.81513233"
                           y3="1.7005"
                           yFract="0.2885714"
                           z3="1.31192"
                           zFract="0.23782388"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.14479"
                           xFract="0.53366449"
                           y3="0.1932"
                           yFract="0.03278565"
                           z3="2.64643"
                           zFract="0.47974285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58531"
                           xFract="0.77811781"
                           y3="1.4651"
                           yFract="0.2486245"
                           z3="4.22758"
                           zFract="0.76637254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74269"
                           xFract="0.46542893"
                           y3="2.80965"
                           yFract="0.47679191"
                           z3="0.09174"
                           zFract="0.01663056"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32432"
                           xFract="0.73382833"
                           y3="4.27554"
                           yFract="0.72555047"
                           z3="1.33685"
                           zFract="0.24234317"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86754"
                           xFract="0.48661572"
                           y3="2.79125"
                           yFract="0.47366946"
                           z3="2.73062"
                           zFract="0.49500475"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.0464"
                           xFract="0.68666587"
                           y3="4.29103"
                           yFract="0.72817909"
                           z3="4.21643"
                           zFract="0.76435127"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s13s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.299">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82487"
                           xFract="0.98846863"
                           y3="5.72987"
                           yFract="0.97234732"
                           z3="5.47792"
                           zFract="0.99303324"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23347"
                           xFract="0.20931736"
                           y3="1.42987"
                           yFract="0.24264604"
                           z3="1.44021"
                           zFract="0.26108019"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73586"
                           xFract="0.97336381"
                           y3="5.75979"
                           yFract="0.97742468"
                           z3="2.70534"
                           zFract="0.49042201"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32705"
                           xFract="0.22519769"
                           y3="1.30981"
                           yFract="0.2222721"
                           z3="4.07937"
                           zFract="0.73950514"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18423"
                           xFract="0.03126346"
                           y3="3.06978"
                           yFract="0.52093544"
                           z3="5.37747"
                           zFract="0.97482373"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6202"
                           xFract="0.27494465"
                           y3="4.46652"
                           yFract="0.75795939"
                           z3="1.49941"
                           zFract="0.27181192"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02127"
                           xFract="0.00360948"
                           y3="3.10232"
                           yFract="0.52645741"
                           z3="2.91918"
                           zFract="0.52918676"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67792"
                           xFract="0.28473962"
                           y3="4.63135"
                           yFract="0.7859307"
                           z3="4.01268"
                           zFract="0.72741563"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0056"
                           xFract="0.51004422"
                           y3="0.1143"
                           yFract="0.01939648"
                           z3="0.0624"
                           zFract="0.01131183"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.79872"
                           xFract="0.81433305"
                           y3="1.70031"
                           yFract="0.28853916"
                           z3="1.31629"
                           zFract="0.23861607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.14841"
                           xFract="0.53427879"
                           y3="0.18849"
                           yFract="0.03198637"
                           z3="2.64657"
                           zFract="0.47976823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58187"
                           xFract="0.77753405"
                           y3="1.47615"
                           yFract="0.25049966"
                           z3="4.2217"
                           zFract="0.76530661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74976"
                           xFract="0.4666287"
                           y3="2.80261"
                           yFract="0.47559723"
                           z3="0.09242"
                           zFract="0.01675383"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31869"
                           xFract="0.73287294"
                           y3="4.2811"
                           yFract="0.72649399"
                           z3="1.3352"
                           zFract="0.24204406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86629"
                           xFract="0.4864036"
                           y3="2.78676"
                           yFract="0.47290752"
                           z3="2.72903"
                           zFract="0.49471651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.04836"
                           xFract="0.68699848"
                           y3="4.29355"
                           yFract="0.72860673"
                           z3="4.21562"
                           zFract="0.76420444"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s13s14;s1s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.300">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.98838378"
                           y3="5.72603"
                           yFract="0.97169568"
                           z3="5.48139"
                           zFract="0.99366227"/>
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                           xFract="0.20928512"
                           y3="1.42825"
                           yFract="0.24237113"
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                           zFract="0.26082821"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73144"
                           xFract="0.97261375"
                           y3="5.74774"
                           yFract="0.97537982"
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                     <atom elementType="Cu"
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                           xFract="0.22566436"
                           y3="1.31146"
                           yFract="0.2225521"
                           z3="4.08286"
                           zFract="0.7401378"/>
                     <atom elementType="Cu"
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                           xFract="0.031182"
                           y3="3.07208"
                           yFract="0.52132575"
                           z3="5.37842"
                           zFract="0.97499595"/>
                     <atom elementType="Cu"
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                           x3="1.62791"
                           xFract="0.27625303"
                           y3="4.4699"
                           yFract="0.75853297"
                           z3="1.49639"
                           zFract="0.27126446"/>
                     <atom elementType="Cu"
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                           x3="0.02175"
                           xFract="0.00369093"
                           y3="3.11432"
                           yFract="0.52849379"
                           z3="2.91295"
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                           y3="4.62773"
                           yFract="0.7853164"
                           z3="4.01677"
                           zFract="0.72815706"/>
                     <atom elementType="Cu"
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                           xFract="0.50952495"
                           y3="0.11422"
                           yFract="0.0193829"
                           z3="0.06225"
                           zFract="0.01128463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.79187"
                           xFract="0.81317062"
                           y3="1.69965"
                           yFract="0.28842716"
                           z3="1.32061"
                           zFract="0.23939919"/>
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                           x3="3.15198"
                           xFract="0.53488461"
                           y3="0.18422"
                           yFract="0.03126176"
                           z3="2.64667"
                           zFract="0.47978636"/>
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                           id="a12"
                           x3="4.57779"
                           xFract="0.77684168"
                           y3="1.4876"
                           yFract="0.2524427"
                           z3="4.21566"
                           zFract="0.76421169"/>
                     <atom elementType="Cu"
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                           x3="2.75693"
                           xFract="0.46784543"
                           y3="2.79512"
                           yFract="0.4743262"
                           z3="0.09262"
                           zFract="0.01679008"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31321"
                           xFract="0.73194299"
                           y3="4.28639"
                           yFract="0.72739169"
                           z3="1.33356"
                           zFract="0.24174676"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86534"
                           xFract="0.48624239"
                           y3="2.78171"
                           yFract="0.47205055"
                           z3="2.72767"
                           zFract="0.49446998"/>
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                           id="a16"
                           x3="4.05201"
                           xFract="0.68761788"
                           y3="4.29617"
                           yFract="0.72905134"
                           z3="4.21456"
                           zFract="0.76401228"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
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                  <property dictRef="cml:molmass">
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                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;;s2s4s9s10;s11;s2s6s10;s3s10s13;s2s4s6s8s10s11s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.301">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82394"
                           xFract="0.98831081"
                           y3="5.72166"
                           yFract="0.9709541"
                           z3="5.48507"
                           zFract="0.99432938"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23411"
                           xFract="0.20942596"
                           y3="1.42617"
                           yFract="0.24201816"
                           z3="1.43738"
                           zFract="0.26056717"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72688"
                           xFract="0.97183992"
                           y3="5.73541"
                           yFract="0.97328745"
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                           zFract="0.49203177"/>
                     <atom elementType="Cu"
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                           x3="1.33297"
                           xFract="0.22620231"
                           y3="1.31313"
                           yFract="0.2228355"
                           z3="4.08629"
                           zFract="0.74075959"/>
                     <atom elementType="Cu"
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                           x3="0.18342"
                           xFract="0.031126"
                           y3="3.07539"
                           yFract="0.52188745"
                           z3="5.37962"
                           zFract="0.97521349"/>
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                           x3="1.63499"
                           xFract="0.27745449"
                           y3="4.47358"
                           yFract="0.75915745"
                           z3="1.49281"
                           zFract="0.27061548"/>
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                           id="a7"
                           x3="0.02244"
                           xFract="0.00380802"
                           y3="3.12661"
                           yFract="0.53057938"
                           z3="2.9065"
                           zFract="0.52688814"/>
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                           x3="1.67868"
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                           y3="4.62386"
                           yFract="0.78465967"
                           z3="4.02123"
                           zFract="0.72896556"/>
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                           x3="2.99951"
                           xFract="0.50901076"
                           y3="0.11486"
                           yFract="0.01949151"
                           z3="0.06246"
                           zFract="0.0113227"/>
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                           id="a10"
                           x3="4.78301"
                           xFract="0.8116671"
                           y3="1.69851"
                           yFract="0.2882337"
                           z3="1.32488"
                           zFract="0.24017325"/>
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                           id="a11"
                           x3="3.15548"
                           xFract="0.53547856"
                           y3="0.18038"
                           yFract="0.03061012"
                           z3="2.64678"
                           zFract="0.4798063"/>
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                           x3="4.57313"
                           xFract="0.77605089"
                           y3="1.49941"
                           yFract="0.25444684"
                           z3="4.20949"
                           zFract="0.76309319"/>
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                           id="a13"
                           x3="2.76421"
                           xFract="0.46908083"
                           y3="2.7872"
                           yFract="0.47298219"
                           z3="0.09235"
                           zFract="0.01674114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30783"
                           xFract="0.73103002"
                           y3="4.29138"
                           yFract="0.72823848"
                           z3="1.3319"
                           zFract="0.24144583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86466"
                           xFract="0.48612699"
                           y3="2.77615"
                           yFract="0.47110703"
                           z3="2.72655"
                           zFract="0.49426694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.0573"
                           xFract="0.68851558"
                           y3="4.29885"
                           yFract="0.72950613"
                           z3="4.21327"
                           zFract="0.76377843"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;;s2s4s9s10;s11;s2s6s9s10;s3s6s10s13;s2s4s6s8s10s11s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.302">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82355"
                           xFract="0.98824463"
                           y3="5.71685"
                           yFract="0.97013785"
                           z3="5.48892"
                           zFract="0.99502731"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23585"
                           xFract="0.20972124"
                           y3="1.42364"
                           yFract="0.24158882"
                           z3="1.43593"
                           zFract="0.26030432"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72225"
                           xFract="0.97105422"
                           y3="5.72293"
                           yFract="0.97116962"
                           z3="2.71918"
                           zFract="0.49293091"/>
                     <atom elementType="Cu"
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                           xFract="0.22679455"
                           y3="1.3148"
                           yFract="0.22311889"
                           z3="4.08963"
                           zFract="0.74136506"/>
                     <atom elementType="Cu"
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                           x3="0.18325"
                           xFract="0.03109715"
                           y3="3.07967"
                           yFract="0.52261375"
                           z3="5.38109"
                           zFract="0.97547997"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64147"
                           xFract="0.27855413"
                           y3="4.47754"
                           yFract="0.75982946"
                           z3="1.48867"
                           zFract="0.26986498"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02337"
                           xFract="0.00396584"
                           y3="3.13913"
                           yFract="0.532704"
                           z3="2.89983"
                           zFract="0.52567901"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67819"
                           xFract="0.28478544"
                           y3="4.61974"
                           yFract="0.78396051"
                           z3="4.02606"
                           zFract="0.72984114"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99654"
                           xFract="0.50850676"
                           y3="0.11625"
                           yFract="0.01972739"
                           z3="0.06298"
                           zFract="0.01141697"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7723"
                           xFract="0.80984963"
                           y3="1.69688"
                           yFract="0.28795709"
                           z3="1.32911"
                           zFract="0.24094007"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.15886"
                           xFract="0.53605214"
                           y3="0.1770"
                           yFract="0.03003654"
                           z3="2.64694"
                           zFract="0.4798353"/>
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                           id="a12"
                           x3="4.5680"
                           xFract="0.77518034"
                           y3="1.51151"
                           yFract="0.25650018"
                           z3="4.20321"
                           zFract="0.76195476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77157"
                           xFract="0.47032981"
                           y3="2.77889"
                           yFract="0.471572"
                           z3="0.09161"
                           zFract="0.01660699"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30256"
                           xFract="0.73013571"
                           y3="4.29602"
                           yFract="0.72902588"
                           z3="1.3302"
                           zFract="0.24113766"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86423"
                           xFract="0.48605402"
                           y3="2.77015"
                           yFract="0.47008884"
                           z3="2.72568"
                           zFract="0.49410923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.06414"
                           xFract="0.68967632"
                           y3="4.30158"
                           yFract="0.7299694"
                           z3="4.21175"
                           zFract="0.76350289"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
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                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;;s2s4s9s10;s11;s2s6s9s10;s3s6s10s13;s2s4s6s8s10s11s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               <molecule id="calculation.position.303">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.48173"
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                           yFract="0.28759734"
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                           y3="0.17409"
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                           xFract="0.7742436"
                           y3="1.52383"
                           yFract="0.25859086"
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                           y3="2.77027"
                           yFract="0.4701092"
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                           zFract="0.01639127"/>
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                           y3="4.30025"
                           yFract="0.7297437"
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                           zFract="0.24082042"/>
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                           xFract="0.48602348"
                           y3="2.76378"
                           yFract="0.46900786"
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                           zFract="0.49399684"/>
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                           xFract="0.69108311"
                           y3="4.30432"
                           yFract="0.73043438"
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                           zFract="0.76319109"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s3s6s10s13;s2s4s6s8s10s11s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.304">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82278"
                           xFract="0.98811396"
                           y3="5.70636"
                           yFract="0.96835772"
                           z3="5.49695"
                           zFract="0.99648298"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24148"
                           xFract="0.21067664"
                           y3="1.41716"
                           yFract="0.24048918"
                           z3="1.43313"
                           zFract="0.25979673"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7130"
                           xFract="0.96948451"
                           y3="5.6980"
                           yFract="0.96693905"
                           z3="2.73011"
                           zFract="0.4949123"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34407"
                           xFract="0.22808595"
                           y3="1.31807"
                           yFract="0.22367381"
                           z3="4.09593"
                           zFract="0.74250712"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18326"
                           xFract="0.03109885"
                           y3="3.09077"
                           yFract="0.5244974"
                           z3="5.38495"
                           zFract="0.9761797"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65265"
                           xFract="0.28045135"
                           y3="4.48611"
                           yFract="0.76128377"
                           z3="1.47889"
                           zFract="0.26809207"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02598"
                           xFract="0.00440875"
                           y3="3.16438"
                           yFract="0.53698887"
                           z3="2.88578"
                           zFract="0.52313204"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67579"
                           xFract="0.28437816"
                           y3="4.6108"
                           yFract="0.78244341"
                           z3="4.03671"
                           zFract="0.73177177"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99095"
                           xFract="0.50755815"
                           y3="0.12126"
                           yFract="0.02057758"
                           z3="0.06471"
                           zFract="0.01173058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.74608"
                           xFract="0.80540015"
                           y3="1.69217"
                           yFract="0.28715782"
                           z3="1.33743"
                           zFract="0.24244831"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16511"
                           xFract="0.53711275"
                           y3="0.17162"
                           yFract="0.02912357"
                           z3="2.64753"
                           zFract="0.47994226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55669"
                           xFract="0.77326105"
                           y3="1.53629"
                           yFract="0.2607053"
                           z3="4.19045"
                           zFract="0.75964164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78641"
                           xFract="0.47284813"
                           y3="2.7614"
                           yFract="0.46860398"
                           z3="0.08877"
                           zFract="0.01609216"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29221"
                           xFract="0.72837933"
                           y3="4.30402"
                           yFract="0.73038347"
                           z3="1.32663"
                           zFract="0.24049049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86407"
                           xFract="0.48602687"
                           y3="2.75715"
                           yFract="0.46788276"
                           z3="2.72469"
                           zFract="0.49392976"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.08204"
                           xFract="0.69271391"
                           y3="4.30703"
                           yFract="0.73089426"
                           z3="4.20813"
                           zFract="0.76284666"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s3s6s10s13;s2s4s6s8s10s11s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.305">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82235"
                           xFract="0.98804099"
                           y3="5.70091"
                           yFract="0.96743287"
                           z3="5.50104"
                           zFract="0.99722441"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24508"
                           xFract="0.21128755"
                           y3="1.41323"
                           yFract="0.23982227"
                           z3="1.43183"
                           zFract="0.25956107"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7085"
                           xFract="0.96872087"
                           y3="5.68587"
                           yFract="0.96488061"
                           z3="2.73605"
                           zFract="0.4959891"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34799"
                           xFract="0.22875117"
                           y3="1.31964"
                           yFract="0.22394023"
                           z3="4.09883"
                           zFract="0.74303283"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1834"
                           xFract="0.03112261"
                           y3="3.09737"
                           yFract="0.52561741"
                           z3="5.38741"
                           zFract="0.97662565"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65738"
                           xFract="0.28125402"
                           y3="4.49061"
                           yFract="0.76204741"
                           z3="1.47332"
                           zFract="0.26708235"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0277"
                           xFract="0.00470063"
                           y3="3.17683"
                           yFract="0.53910161"
                           z3="2.8784"
                           zFract="0.5217942"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67408"
                           xFract="0.28408798"
                           y3="4.60602"
                           yFract="0.78163225"
                           z3="4.04247"
                           zFract="0.73281593"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98843"
                           xFract="0.50713051"
                           y3="0.12485"
                           yFract="0.02118679"
                           z3="0.0658"
                           zFract="0.01192817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.73101"
                           xFract="0.8028428"
                           y3="1.68911"
                           yFract="0.28663854"
                           z3="1.3415"
                           zFract="0.24318612"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16787"
                           xFract="0.53758111"
                           y3="0.16961"
                           yFract="0.02878247"
                           z3="2.64806"
                           zFract="0.48003833"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55074"
                           xFract="0.77225135"
                           y3="1.5488"
                           yFract="0.26282822"
                           z3="4.18405"
                           zFract="0.75848145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.79382"
                           xFract="0.47410559"
                           y3="2.75239"
                           yFract="0.467075"
                           z3="0.08666"
                           zFract="0.01570966"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28712"
                           xFract="0.72751557"
                           y3="4.30728"
                           yFract="0.73093668"
                           z3="1.32474"
                           zFract="0.24014788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86426"
                           xFract="0.48605911"
                           y3="2.75035"
                           yFract="0.46672882"
                           z3="2.72456"
                           zFract="0.4939062"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.09284"
                           xFract="0.69454665"
                           y3="4.3097"
                           yFract="0.73134735"
                           z3="4.20607"
                           zFract="0.76247322"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s3s6s10s13;s2s4s6s8s10s11s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.306">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82188"
                           xFract="0.98796123"
                           y3="5.69549"
                           yFract="0.9665131"
                           z3="5.50515"
                           zFract="0.99796947"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24899"
                           xFract="0.21195107"
                           y3="1.40888"
                           yFract="0.23908408"
                           z3="1.43063"
                           zFract="0.25934354"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70417"
                           xFract="0.96798608"
                           y3="5.67418"
                           yFract="0.96289684"
                           z3="2.74227"
                           zFract="0.49711665"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35185"
                           xFract="0.2294062"
                           y3="1.32113"
                           yFract="0.22419308"
                           z3="4.10153"
                           zFract="0.74352229"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18358"
                           xFract="0.03115315"
                           y3="3.10452"
                           yFract="0.52683075"
                           z3="5.39025"
                           zFract="0.97714048"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66156"
                           xFract="0.28196336"
                           y3="4.49519"
                           yFract="0.76282463"
                           z3="1.46736"
                           zFract="0.26600192"/>
                     <atom elementType="Cu"
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                           xFract="0.00504003"
                           y3="3.18896"
                           yFract="0.54116005"
                           z3="2.87076"
                           zFract="0.52040922"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67217"
                           xFract="0.28376386"
                           y3="4.60106"
                           yFract="0.78079055"
                           z3="4.04848"
                           zFract="0.73390542"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98618"
                           xFract="0.50674869"
                           y3="0.12912"
                           yFract="0.0219114"
                           z3="0.06696"
                           zFract="0.01213846"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.71498"
                           xFract="0.80012254"
                           y3="1.6856"
                           yFract="0.2860429"
                           z3="1.34548"
                           zFract="0.24390761"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17032"
                           xFract="0.53799687"
                           y3="0.16804"
                           yFract="0.02851605"
                           z3="2.6488"
                           zFract="0.48017248"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54476"
                           xFract="0.77123656"
                           y3="1.56128"
                           yFract="0.26494605"
                           z3="4.17767"
                           zFract="0.75732489"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80116"
                           xFract="0.47535117"
                           y3="2.74334"
                           yFract="0.46553923"
                           z3="0.08412"
                           zFract="0.01524921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28206"
                           xFract="0.7266569"
                           y3="4.30998"
                           yFract="0.73139487"
                           z3="1.32276"
                           zFract="0.23978894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86458"
                           xFract="0.48611342"
                           y3="2.74352"
                           yFract="0.46556978"
                           z3="2.72468"
                           zFract="0.49392795"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.10465"
                           xFract="0.69655078"
                           y3="4.31228"
                           yFract="0.73178517"
                           z3="4.20391"
                           zFract="0.76208166"/>
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                     <bond atomRefs2="a2 a11" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s3s6s10s13;s2s4s6s8s10s11s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.307">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82136"
                           xFract="0.98787299"
                           y3="5.69022"
                           yFract="0.96561879"
                           z3="5.50922"
                           zFract="0.99870728"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25305"
                           xFract="0.21264004"
                           y3="1.40413"
                           yFract="0.23827801"
                           z3="1.42954"
                           zFract="0.25914594"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70007"
                           xFract="0.96729032"
                           y3="5.66311"
                           yFract="0.96101828"
                           z3="2.74873"
                           zFract="0.49828772"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35555"
                           xFract="0.23003409"
                           y3="1.32255"
                           yFract="0.22443405"
                           z3="4.10401"
                           zFract="0.74397186"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18378"
                           xFract="0.03118709"
                           y3="3.11207"
                           yFract="0.52811197"
                           z3="5.39349"
                           zFract="0.97772783"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66521"
                           xFract="0.28258276"
                           y3="4.4998"
                           yFract="0.76360693"
                           z3="1.46106"
                           zFract="0.26485986"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0320"
                           xFract="0.00543034"
                           y3="3.20058"
                           yFract="0.54313194"
                           z3="2.86289"
                           zFract="0.51898256"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67017"
                           xFract="0.28342446"
                           y3="4.59595"
                           yFract="0.77992339"
                           z3="4.05469"
                           zFract="0.73503117"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98424"
                           xFract="0.50641948"
                           y3="0.13401"
                           yFract="0.02274123"
                           z3="0.06811"
                           zFract="0.01234693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.69826"
                           xFract="0.79728519"
                           y3="1.68166"
                           yFract="0.28537429"
                           z3="1.34937"
                           zFract="0.24461278"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1724"
                           xFract="0.53834985"
                           y3="0.16686"
                           yFract="0.0283158"
                           z3="2.6498"
                           zFract="0.48035376"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53887"
                           xFract="0.77023703"
                           y3="1.57364"
                           yFract="0.26704352"
                           z3="4.17138"
                           zFract="0.75618464"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80835"
                           xFract="0.4765713"
                           y3="2.73438"
                           yFract="0.46401874"
                           z3="0.08114"
                           zFract="0.014709"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27702"
                           xFract="0.72580162"
                           y3="4.31208"
                           yFract="0.73175123"
                           z3="1.3207"
                           zFract="0.23941551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86498"
                           xFract="0.4861813"
                           y3="2.73679"
                           yFract="0.46442771"
                           z3="2.72502"
                           zFract="0.49398959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.11728"
                           xFract="0.69869407"
                           y3="4.31475"
                           yFract="0.73220433"
                           z3="4.20168"
                           zFract="0.7616774"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s3s6s10s13;s2s4s6s8s10s11s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.308">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82076"
                           xFract="0.98777117"
                           y3="5.68522"
                           yFract="0.9647703"
                           z3="5.51323"
                           zFract="0.99943421"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25713"
                           xFract="0.21333241"
                           y3="1.3990"
                           yFract="0.23740746"
                           z3="1.4286"
                           zFract="0.25897554"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69626"
                           xFract="0.96664377"
                           y3="5.65284"
                           yFract="0.95927548"
                           z3="2.75539"
                           zFract="0.49949504"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3590"
                           xFract="0.23061954"
                           y3="1.32387"
                           yFract="0.22465805"
                           z3="4.10624"
                           zFract="0.74437611"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18397"
                           xFract="0.03121934"
                           y3="3.11987"
                           yFract="0.52943561"
                           z3="5.39715"
                           zFract="0.97839131"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66834"
                           xFract="0.28311391"
                           y3="4.50437"
                           yFract="0.76438245"
                           z3="1.45448"
                           zFract="0.26366705"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03459"
                           xFract="0.00586985"
                           y3="3.2115"
                           yFract="0.54498504"
                           z3="2.85477"
                           zFract="0.51751057"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66821"
                           xFract="0.28309185"
                           y3="4.59074"
                           yFract="0.77903927"
                           z3="4.06108"
                           zFract="0.73618954"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98267"
                           xFract="0.50615305"
                           y3="0.13947"
                           yFract="0.02366778"
                           z3="0.06918"
                           zFract="0.0125409"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.68113"
                           xFract="0.79437827"
                           y3="1.67733"
                           yFract="0.2846395"
                           z3="1.35312"
                           zFract="0.24529258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17406"
                           xFract="0.53863155"
                           y3="0.16605"
                           yFract="0.02817835"
                           z3="2.6511"
                           zFract="0.48058942"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53321"
                           xFract="0.76927654"
                           y3="1.58579"
                           yFract="0.26910535"
                           z3="4.1652"
                           zFract="0.75506434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.81533"
                           xFract="0.47775579"
                           y3="2.72562"
                           yFract="0.46253219"
                           z3="0.07774"
                           zFract="0.01409265"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27198"
                           xFract="0.72494634"
                           y3="4.31354"
                           yFract="0.73199899"
                           z3="1.31854"
                           zFract="0.23902394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86539"
                           xFract="0.48625087"
                           y3="2.73029"
                           yFract="0.46332468"
                           z3="2.72558"
                           zFract="0.4940911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13053"
                           xFract="0.70094256"
                           y3="4.31708"
                           yFract="0.73259972"
                           z3="4.19941"
                           zFract="0.7612659"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s3s6s10s13;s2s4s6s8s10s11s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.309">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82009"
                           xFract="0.98765747"
                           y3="5.68059"
                           yFract="0.9639846"
                           z3="0.00081"
                           zFract="0.00014684"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26107"
                           xFract="0.21400102"
                           y3="1.39355"
                           yFract="0.23648261"
                           z3="1.4278"
                           zFract="0.25883051"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69281"
                           xFract="0.96605831"
                           y3="5.64355"
                           yFract="0.95769899"
                           z3="2.76219"
                           zFract="0.50072773"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36209"
                           xFract="0.23114391"
                           y3="1.32507"
                           yFract="0.22486169"
                           z3="4.10821"
                           zFract="0.74473323"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18412"
                           xFract="0.03124479"
                           y3="3.12778"
                           yFract="0.53077792"
                           z3="5.40125"
                           zFract="0.97913456"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6710"
                           xFract="0.28356531"
                           y3="4.50886"
                           yFract="0.7651444"
                           z3="1.44769"
                           zFract="0.26243616"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03751"
                           xFract="0.00636537"
                           y3="3.22155"
                           yFract="0.5466905"
                           z3="2.84639"
                           zFract="0.51599145"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66639"
                           xFract="0.282783"
                           y3="4.58544"
                           yFract="0.77813987"
                           z3="4.0676"
                           zFract="0.73737148"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98153"
                           xFract="0.50595959"
                           y3="0.14541"
                           yFract="0.02467578"
                           z3="0.07011"
                           zFract="0.01270949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.66386"
                           xFract="0.79144758"
                           y3="1.67261"
                           yFract="0.28383853"
                           z3="1.35673"
                           zFract="0.245947"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17525"
                           xFract="0.53883349"
                           y3="0.16555"
                           yFract="0.0280935"
                           z3="2.65276"
                           zFract="0.48089035"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52792"
                           xFract="0.76837884"
                           y3="1.59764"
                           yFract="0.27111627"
                           z3="4.15917"
                           zFract="0.75397122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82202"
                           xFract="0.47889107"
                           y3="2.71719"
                           yFract="0.46110163"
                           z3="0.07394"
                           zFract="0.01340379"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26694"
                           xFract="0.72409107"
                           y3="4.31435"
                           yFract="0.73213645"
                           z3="1.3163"
                           zFract="0.23861788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86576"
                           xFract="0.48631366"
                           y3="2.72416"
                           yFract="0.46228443"
                           z3="2.72635"
                           zFract="0.49423069"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.14421"
                           xFract="0.70326403"
                           y3="4.31925"
                           yFract="0.73296797"
                           z3="4.19716"
                           zFract="0.76085802"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
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                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s1s3s6s10s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.310">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81933"
                           xFract="0.9875285"
                           y3="5.67646"
                           yFract="0.96328375"
                           z3="0.00464"
                           zFract="0.00084114"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26477"
                           xFract="0.2146289"
                           y3="1.3878"
                           yFract="0.23550685"
                           z3="1.42718"
                           zFract="0.25871812"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68976"
                           xFract="0.96554073"
                           y3="5.6354"
                           yFract="0.95631595"
                           z3="2.76907"
                           zFract="0.50197494"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36475"
                           xFract="0.23159531"
                           y3="1.32616"
                           yFract="0.22504666"
                           z3="4.10991"
                           zFract="0.74504141"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18421"
                           xFract="0.03126006"
                           y3="3.13565"
                           yFract="0.53211345"
                           z3="5.4058"
                           zFract="0.97995938"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6732"
                           xFract="0.28393865"
                           y3="4.51322"
                           yFract="0.76588428"
                           z3="1.44075"
                           zFract="0.26117808"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04074"
                           xFract="0.0069135"
                           y3="3.23057"
                           yFract="0.54822118"
                           z3="2.83776"
                           zFract="0.51442701"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66483"
                           xFract="0.28251827"
                           y3="4.58011"
                           yFract="0.77723538"
                           z3="4.07421"
                           zFract="0.73856974"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98086"
                           xFract="0.5058459"
                           y3="0.15177"
                           yFract="0.02575506"
                           z3="0.07083"
                           zFract="0.01284001"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.6467"
                           xFract="0.78853557"
                           y3="1.66755"
                           yFract="0.28297985"
                           z3="1.36018"
                           zFract="0.24657241"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17593"
                           xFract="0.53894888"
                           y3="0.16529"
                           yFract="0.02804938"
                           z3="2.6548"
                           zFract="0.48126016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52312"
                           xFract="0.76756429"
                           y3="1.60912"
                           yFract="0.2730644"
                           z3="4.15332"
                           zFract="0.75291074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82836"
                           xFract="0.47996696"
                           y3="2.70923"
                           yFract="0.45975084"
                           z3="0.06977"
                           zFract="0.01264785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26188"
                           xFract="0.72323239"
                           y3="4.3145"
                           yFract="0.7321619"
                           z3="1.31398"
                           zFract="0.23819731"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86603"
                           xFract="0.48635948"
                           y3="2.71854"
                           yFract="0.46133073"
                           z3="2.7273"
                           zFract="0.4944029"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.15811"
                           xFract="0.70562283"
                           y3="4.32123"
                           yFract="0.73330397"
                           z3="4.19496"
                           zFract="0.76045921"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s1s3s6s10s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.311">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81848"
                           xFract="0.98738426"
                           y3="5.67291"
                           yFract="0.96268132"
                           z3="0.00835"
                           zFract="0.00151368"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26811"
                           xFract="0.2151957"
                           y3="1.38181"
                           yFract="0.23449035"
                           z3="1.42672"
                           zFract="0.25863473"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68715"
                           xFract="0.96509782"
                           y3="5.62851"
                           yFract="0.95514673"
                           z3="2.77597"
                           zFract="0.50322576"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36689"
                           xFract="0.23195846"
                           y3="1.32711"
                           yFract="0.22520788"
                           z3="4.11134"
                           zFract="0.74530064"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18421"
                           xFract="0.03126006"
                           y3="3.14333"
                           yFract="0.53341673"
                           z3="5.41082"
                           zFract="0.9808694"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67499"
                           xFract="0.28424241"
                           y3="4.51742"
                           yFract="0.76659701"
                           z3="1.43371"
                           zFract="0.25990188"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04429"
                           xFract="0.00751592"
                           y3="3.23839"
                           yFract="0.54954822"
                           z3="2.82886"
                           zFract="0.51281362"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66361"
                           xFract="0.28231124"
                           y3="4.57478"
                           yFract="0.77633089"
                           z3="4.08088"
                           zFract="0.73977887"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98071"
                           xFract="0.50582044"
                           y3="0.15844"
                           yFract="0.02688695"
                           z3="0.07128"
                           zFract="0.01292159"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.62991"
                           xFract="0.78568634"
                           y3="1.66216"
                           yFract="0.28206518"
                           z3="1.36344"
                           zFract="0.24716338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17607"
                           xFract="0.53897264"
                           y3="0.16522"
                           yFract="0.0280375"
                           z3="2.65728"
                           zFract="0.48170973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51893"
                           xFract="0.76685326"
                           y3="1.62015"
                           yFract="0.27493617"
                           z3="4.14769"
                           zFract="0.75189014"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83426"
                           xFract="0.48096817"
                           y3="2.70184"
                           yFract="0.45849677"
                           z3="0.06524"
                           zFract="0.01182666"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25679"
                           xFract="0.72236863"
                           y3="4.31399"
                           yFract="0.73207535"
                           z3="1.31159"
                           zFract="0.23776405"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86612"
                           xFract="0.48637475"
                           y3="2.71354"
                           yFract="0.46048224"
                           z3="2.72841"
                           zFract="0.49460412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.17205"
                           xFract="0.70798842"
                           y3="4.32299"
                           yFract="0.73360264"
                           z3="4.19286"
                           zFract="0.76007852"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s1s3s6s10s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.312">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81754"
                           xFract="0.98722474"
                           y3="5.67003"
                           yFract="0.96219259"
                           z3="0.01193"
                           zFract="0.00216266"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27101"
                           xFract="0.21568782"
                           y3="1.37559"
                           yFract="0.23343483"
                           z3="1.42645"
                           zFract="0.25858579"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68504"
                           xFract="0.96473976"
                           y3="5.62303"
                           yFract="0.95421679"
                           z3="2.78284"
                           zFract="0.50447115"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36844"
                           xFract="0.23222149"
                           y3="1.32793"
                           yFract="0.22534703"
                           z3="4.11249"
                           zFract="0.74550911"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18411"
                           xFract="0.03124309"
                           y3="3.1507"
                           yFract="0.5346674"
                           z3="5.41631"
                           zFract="0.98186462"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6764"
                           xFract="0.28448168"
                           y3="4.52142"
                           yFract="0.7672758"
                           z3="1.42663"
                           zFract="0.25861842"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04817"
                           xFract="0.00817435"
                           y3="3.24489"
                           yFract="0.55065125"
                           z3="2.81969"
                           zFract="0.51115129"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66284"
                           xFract="0.28218058"
                           y3="4.56947"
                           yFract="0.77542979"
                           z3="4.08757"
                           zFract="0.74099163"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9811"
                           xFract="0.50588662"
                           y3="0.16535"
                           yFract="0.02805956"
                           z3="0.0714"
                           zFract="0.01294334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.61371"
                           xFract="0.78293723"
                           y3="1.65648"
                           yFract="0.2811013"
                           z3="1.36651"
                           zFract="0.24771991"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17562"
                           xFract="0.53889627"
                           y3="0.16526"
                           yFract="0.02804429"
                           z3="2.66022"
                           zFract="0.48224269"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51549"
                           xFract="0.7662695"
                           y3="1.63068"
                           yFract="0.27672309"
                           z3="4.14229"
                           zFract="0.75091123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83966"
                           xFract="0.48188454"
                           y3="2.69513"
                           yFract="0.4573581"
                           z3="0.06039"
                           zFract="0.01094745"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25166"
                           xFract="0.72149808"
                           y3="4.31283"
                           yFract="0.7318785"
                           z3="1.30917"
                           zFract="0.23732536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86595"
                           xFract="0.4863459"
                           y3="2.70929"
                           yFract="0.45976102"
                           z3="2.72967"
                           zFract="0.49483253"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.18585"
                           xFract="0.71033026"
                           y3="4.3245"
                           yFract="0.73385888"
                           z3="4.1909"
                           zFract="0.75972321"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s1s3s6s10s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.313">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81649"
                           xFract="0.98704656"
                           y3="5.66791"
                           yFract="0.96183283"
                           z3="0.01538"
                           zFract="0.00278807"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27338"
                           xFract="0.21609"
                           y3="1.3692"
                           yFract="0.23235046"
                           z3="1.42637"
                           zFract="0.25857129"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68345"
                           xFract="0.96446994"
                           y3="5.61905"
                           yFract="0.95354139"
                           z3="2.78962"
                           zFract="0.50570022"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36934"
                           xFract="0.23237422"
                           y3="1.32862"
                           yFract="0.22546412"
                           z3="4.11337"
                           zFract="0.74566863"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18387"
                           xFract="0.03120237"
                           y3="3.15763"
                           yFract="0.53584341"
                           z3="5.42228"
                           zFract="0.98294686"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67748"
                           xFract="0.28466495"
                           y3="4.52522"
                           yFract="0.76792066"
                           z3="1.41954"
                           zFract="0.25733315"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05239"
                           xFract="0.00889048"
                           y3="3.24998"
                           yFract="0.55151502"
                           z3="2.81022"
                           zFract="0.50943458"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66257"
                           xFract="0.28213476"
                           y3="4.56422"
                           yFract="0.77453888"
                           z3="4.09426"
                           zFract="0.74220439"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98208"
                           xFract="0.50605293"
                           y3="0.17241"
                           yFract="0.02925763"
                           z3="0.07113"
                           zFract="0.01289439"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59829"
                           xFract="0.78032049"
                           y3="1.65053"
                           yFract="0.28009159"
                           z3="1.36938"
                           zFract="0.24824018"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17457"
                           xFract="0.53871809"
                           y3="0.16532"
                           yFract="0.02805447"
                           z3="2.66367"
                           zFract="0.4828681"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51289"
                           xFract="0.76582828"
                           y3="1.64066"
                           yFract="0.27841667"
                           z3="4.13714"
                           zFract="0.74997764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84448"
                           xFract="0.48270249"
                           y3="2.68919"
                           yFract="0.45635009"
                           z3="0.05523"
                           zFract="0.01001205"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24648"
                           xFract="0.72061904"
                           y3="4.31104"
                           yFract="0.73157475"
                           z3="1.30672"
                           zFract="0.23688122"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86548"
                           xFract="0.48626615"
                           y3="2.70586"
                           yFract="0.45917895"
                           z3="2.73105"
                           zFract="0.4950827"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19934"
                           xFract="0.71261948"
                           y3="4.32573"
                           yFract="0.73406761"
                           z3="4.18911"
                           zFract="0.75939872"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s1s3s6s10s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.314">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81532"
                           xFract="0.98684801"
                           y3="5.66661"
                           yFract="0.96161223"
                           z3="0.01868"
                           zFract="0.0033863"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27519"
                           xFract="0.21639716"
                           y3="1.36266"
                           yFract="0.23124064"
                           z3="1.42647"
                           zFract="0.25858941"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68242"
                           xFract="0.96429515"
                           y3="5.61665"
                           yFract="0.95313411"
                           z3="2.79625"
                           zFract="0.50690211"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36954"
                           xFract="0.23240816"
                           y3="1.32917"
                           yFract="0.22555745"
                           z3="4.11398"
                           zFract="0.74577921"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18349"
                           xFract="0.03113788"
                           y3="3.16401"
                           yFract="0.53692608"
                           z3="5.42873"
                           zFract="0.98411611"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67826"
                           xFract="0.28479732"
                           y3="4.52882"
                           yFract="0.76853157"
                           z3="1.41248"
                           zFract="0.25605332"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05695"
                           xFract="0.0096643"
                           y3="3.25356"
                           yFract="0.55212253"
                           z3="2.80044"
                           zFract="0.50766167"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66288"
                           xFract="0.28218736"
                           y3="4.55904"
                           yFract="0.77365984"
                           z3="4.10092"
                           zFract="0.74341171"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98367"
                           xFract="0.50632275"
                           y3="0.17953"
                           yFract="0.03046588"
                           z3="0.07045"
                           zFract="0.01277112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58382"
                           xFract="0.77786496"
                           y3="1.64433"
                           yFract="0.27903947"
                           z3="1.37205"
                           zFract="0.2487242"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17289"
                           xFract="0.538433"
                           y3="0.16535"
                           yFract="0.02805956"
                           z3="2.66766"
                           zFract="0.48359141"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51123"
                           xFract="0.76554658"
                           y3="1.65005"
                           yFract="0.28001014"
                           z3="4.13223"
                           zFract="0.74908756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84866"
                           xFract="0.48341183"
                           y3="2.68412"
                           yFract="0.45548972"
                           z3="0.04977"
                           zFract="0.00902227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24125"
                           xFract="0.71973152"
                           y3="4.30866"
                           yFract="0.73117086"
                           z3="1.30427"
                           zFract="0.23643709"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86461"
                           xFract="0.48611851"
                           y3="2.70337"
                           yFract="0.45875641"
                           z3="2.73253"
                           zFract="0.49535099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21241"
                           xFract="0.71483743"
                           y3="4.32666"
                           yFract="0.73422543"
                           z3="4.18753"
                           zFract="0.7591123"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s1s3s6s10s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.315">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81403"
                           xFract="0.9866291"
                           y3="5.66617"
                           yFract="0.96153756"
                           z3="0.02185"
                           zFract="0.00396095"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2764"
                           xFract="0.21660249"
                           y3="1.3560"
                           yFract="0.23011045"
                           z3="1.42677"
                           zFract="0.2586438"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68198"
                           xFract="0.96422048"
                           y3="5.61589"
                           yFract="0.95300514"
                           z3="2.80268"
                           zFract="0.50806773"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36897"
                           xFract="0.23231143"
                           y3="1.32958"
                           yFract="0.22562703"
                           z3="4.11433"
                           zFract="0.74584266"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18296"
                           xFract="0.03104794"
                           y3="3.16975"
                           yFract="0.53790015"
                           z3="5.43569"
                           zFract="0.98537781"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67878"
                           xFract="0.28488556"
                           y3="4.5322"
                           yFract="0.76910515"
                           z3="1.40548"
                           zFract="0.25478436"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06187"
                           xFract="0.01049921"
                           y3="3.25558"
                           yFract="0.55246532"
                           z3="2.79034"
                           zFract="0.50583075"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6638"
                           xFract="0.28234349"
                           y3="4.55395"
                           yFract="0.77279608"
                           z3="4.10754"
                           zFract="0.74461178"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9859"
                           xFract="0.50670117"
                           y3="0.18665"
                           yFract="0.03167413"
                           z3="0.06929"
                           zFract="0.01256084"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57042"
                           xFract="0.77559101"
                           y3="1.63789"
                           yFract="0.27794661"
                           z3="1.37452"
                           zFract="0.24917196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17056"
                           xFract="0.5380376"
                           y3="0.16526"
                           yFract="0.02804429"
                           z3="2.67224"
                           zFract="0.48442167"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5106"
                           xFract="0.76543967"
                           y3="1.65883"
                           yFract="0.28150009"
                           z3="4.12758"
                           zFract="0.74824461"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85214"
                           xFract="0.48400237"
                           y3="2.67998"
                           yFract="0.45478717"
                           z3="0.04404"
                           zFract="0.00798354"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23595"
                           xFract="0.71883212"
                           y3="4.30571"
                           yFract="0.73067026"
                           z3="1.30185"
                           zFract="0.23599839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86329"
                           xFract="0.48589451"
                           y3="2.70187"
                           yFract="0.45850186"
                           z3="2.73409"
                           zFract="0.49563379"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.22494"
                           xFract="0.71696375"
                           y3="4.32725"
                           yFract="0.73432555"
                           z3="4.18619"
                           zFract="0.75886939"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s1s3s6s10s13;s2s4s6s8s10s11s12s14;s3s8s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.316">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8126"
                           xFract="0.98638643"
                           y3="5.66666"
                           yFract="0.96162071"
                           z3="0.02488"
                           zFract="0.00451023"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27697"
                           xFract="0.21669922"
                           y3="1.34925"
                           yFract="0.22896499"
                           z3="1.42725"
                           zFract="0.25873081"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68216"
                           xFract="0.96425103"
                           y3="5.61679"
                           yFract="0.95315787"
                           z3="2.80886"
                           zFract="0.50918804"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36761"
                           xFract="0.23208064"
                           y3="1.32986"
                           yFract="0.22567455"
                           z3="4.11442"
                           zFract="0.74585898"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18226"
                           xFract="0.03092915"
                           y3="3.17475"
                           yFract="0.53874864"
                           z3="5.44318"
                           zFract="0.98673559"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6791"
                           xFract="0.28493986"
                           y3="4.5354"
                           yFract="0.76964818"
                           z3="1.39856"
                           zFract="0.25352991"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06716"
                           xFract="0.01139692"
                           y3="3.25601"
                           yFract="0.55253829"
                           z3="2.77988"
                           zFract="0.50393456"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66536"
                           xFract="0.28260821"
                           y3="4.54897"
                           yFract="0.77195098"
                           z3="4.11411"
                           zFract="0.74580278"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98878"
                           xFract="0.50718991"
                           y3="0.19368"
                           yFract="0.0328671"
                           z3="0.06761"
                           zFract="0.01225629"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55821"
                           xFract="0.77351899"
                           y3="1.63125"
                           yFract="0.27681982"
                           z3="1.37677"
                           zFract="0.24957983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16756"
                           xFract="0.53752851"
                           y3="0.1650"
                           yFract="0.02800017"
                           z3="2.67744"
                           zFract="0.48536432"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51109"
                           xFract="0.76552282"
                           y3="1.66699"
                           yFract="0.28288482"
                           z3="4.12316"
                           zFract="0.74744336"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85486"
                           xFract="0.48446395"
                           y3="2.67684"
                           yFract="0.45425432"
                           z3="0.03804"
                           zFract="0.00689586"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23058"
                           xFract="0.71792085"
                           y3="4.30223"
                           yFract="0.73007971"
                           z3="1.29949"
                           zFract="0.23557057"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86146"
                           xFract="0.48558396"
                           y3="2.70143"
                           yFract="0.45842719"
                           z3="2.73572"
                           zFract="0.49592927"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23683"
                           xFract="0.71898146"
                           y3="4.32749"
                           yFract="0.73436628"
                           z3="4.18509"
                           zFract="0.75866998"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s1s3s6s13;s2s4s6s8s10s11s12s14;s3s8s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.317">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81101"
                           xFract="0.98611661"
                           y3="5.6681"
                           yFract="0.96186508"
                           z3="0.02778"
                           zFract="0.00503594"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2769"
                           xFract="0.21668734"
                           y3="1.34243"
                           yFract="0.22780765"
                           z3="1.42792"
                           zFract="0.25885227"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68297"
                           xFract="0.96438848"
                           y3="5.61937"
                           yFract="0.95359569"
                           z3="2.81475"
                           zFract="0.51025577"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36539"
                           xFract="0.23170391"
                           y3="1.33001"
                           yFract="0.2257"
                           z3="4.11426"
                           zFract="0.74582997"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18138"
                           xFract="0.03077982"
                           y3="3.17894"
                           yFract="0.53945967"
                           z3="5.4512"
                           zFract="0.98818945"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67924"
                           xFract="0.28496362"
                           y3="4.53841"
                           yFract="0.77015897"
                           z3="1.39175"
                           zFract="0.2522954"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07284"
                           xFract="0.0123608"
                           y3="3.25483"
                           yFract="0.55233805"
                           z3="2.76906"
                           zFract="0.50197312"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66758"
                           xFract="0.28298494"
                           y3="4.5441"
                           yFract="0.77112456"
                           z3="4.12062"
                           zFract="0.74698291"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99234"
                           xFract="0.50779403"
                           y3="0.20056"
                           yFract="0.03403463"
                           z3="0.06538"
                           zFract="0.01185204"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54728"
                           xFract="0.77166419"
                           y3="1.62442"
                           yFract="0.27566078"
                           z3="1.37883"
                           zFract="0.24995327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16389"
                           xFract="0.53690572"
                           y3="0.16448"
                           yFract="0.02791192"
                           z3="2.68329"
                           zFract="0.4864248"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51276"
                           xFract="0.76580622"
                           y3="1.67451"
                           yFract="0.28416095"
                           z3="4.11898"
                           zFract="0.74668561"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85679"
                           xFract="0.48479147"
                           y3="2.67473"
                           yFract="0.45389626"
                           z3="0.03178"
                           zFract="0.00576105"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22514"
                           xFract="0.71699769"
                           y3="4.29824"
                           yFract="0.72940261"
                           z3="1.29722"
                           zFract="0.23515907"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85905"
                           xFract="0.48517499"
                           y3="2.70211"
                           yFract="0.45854259"
                           z3="2.73741"
                           zFract="0.49623563"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24802"
                           xFract="0.72088038"
                           y3="4.32733"
                           yFract="0.73433913"
                           z3="4.18425"
                           zFract="0.75851771"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s5s6;s5s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s1s3s6s13;s2s4s6s8s10s11s12s14;s3s8s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.318">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80924"
                           xFract="0.98581625"
                           y3="5.67053"
                           yFract="0.96227744"
                           z3="0.03054"
                           zFract="0.00553627"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27619"
                           xFract="0.21656686"
                           y3="1.33557"
                           yFract="0.22664352"
                           z3="1.42876"
                           zFract="0.25900454"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68443"
                           xFract="0.96463624"
                           y3="5.62362"
                           yFract="0.95431691"
                           z3="2.82031"
                           zFract="0.51126368"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3623"
                           xFract="0.23117955"
                           y3="1.33004"
                           yFract="0.22570509"
                           z3="4.11386"
                           zFract="0.74575746"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18031"
                           xFract="0.03059824"
                           y3="3.18224"
                           yFract="0.54001967"
                           z3="5.45978"
                           zFract="0.98974483"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67924"
                           xFract="0.28496362"
                           y3="4.54127"
                           yFract="0.77064431"
                           z3="1.38504"
                           zFract="0.25107901"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07891"
                           xFract="0.01339087"
                           y3="3.25205"
                           yFract="0.55186629"
                           z3="2.75785"
                           zFract="0.49994098"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67047"
                           xFract="0.28347537"
                           y3="4.53935"
                           yFract="0.77031849"
                           z3="4.12706"
                           zFract="0.74815035"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99658"
                           xFract="0.50851355"
                           y3="0.20722"
                           yFract="0.03516481"
                           z3="0.06256"
                           zFract="0.01134083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5377"
                           xFract="0.77003849"
                           y3="1.61742"
                           yFract="0.27447289"
                           z3="1.3807"
                           zFract="0.25029226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.15953"
                           xFract="0.53616583"
                           y3="0.16367"
                           yFract="0.02777447"
                           z3="2.68983"
                           zFract="0.48761037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51568"
                           xFract="0.76630174"
                           y3="1.6814"
                           yFract="0.28533017"
                           z3="4.11502"
                           zFract="0.74596774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85787"
                           xFract="0.48497474"
                           y3="2.67371"
                           yFract="0.45372316"
                           z3="0.02528"
                           zFract="0.00458274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21964"
                           xFract="0.71606435"
                           y3="4.2938"
                           yFract="0.72864915"
                           z3="1.29507"
                           zFract="0.23476932"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85603"
                           xFract="0.4846625"
                           y3="2.70393"
                           yFract="0.45885144"
                           z3="2.73913"
                           zFract="0.49654744"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25846"
                           xFract="0.72265203"
                           y3="4.32675"
                           yFract="0.7342407"
                           z3="4.18367"
                           zFract="0.75841256"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s6;s5s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s1s3s6s13;s2s4s6s8s10s11s12s14;s3s8s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.319">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80726"
                           xFract="0.98548025"
                           y3="5.67395"
                           yFract="0.96285781"
                           z3="0.03317"
                           zFract="0.00601303"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27486"
                           xFract="0.21634116"
                           y3="1.32869"
                           yFract="0.225476"
                           z3="1.42979"
                           zFract="0.25919126"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68655"
                           xFract="0.964996"
                           y3="5.62952"
                           yFract="0.95531813"
                           z3="2.82551"
                           zFract="0.51220634"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35829"
                           xFract="0.23049906"
                           y3="1.32995"
                           yFract="0.22568982"
                           z3="4.11324"
                           zFract="0.74564507"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17904"
                           xFract="0.03038272"
                           y3="3.1846"
                           yFract="0.54042016"
                           z3="5.46891"
                           zFract="0.99139991"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67915"
                           xFract="0.28494835"
                           y3="4.5440"
                           yFract="0.77110759"
                           z3="1.37844"
                           zFract="0.24988257"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08539"
                           xFract="0.01449051"
                           y3="3.2477"
                           yFract="0.5511281"
                           z3="2.74625"
                           zFract="0.49783814"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67401"
                           xFract="0.2840761"
                           y3="4.53472"
                           yFract="0.76953279"
                           z3="4.13343"
                           zFract="0.7493051"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.00151"
                           xFract="0.50935016"
                           y3="0.21361"
                           yFract="0.03624918"
                           z3="0.0591"
                           zFract="0.0107136"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52952"
                           xFract="0.76865036"
                           y3="1.61027"
                           yFract="0.27325955"
                           z3="1.3824"
                           zFract="0.25060044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.15449"
                           xFract="0.53531056"
                           y3="0.16251"
                           yFract="0.02757762"
                           z3="2.6971"
                           zFract="0.48892827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51991"
                           xFract="0.76701956"
                           y3="1.68765"
                           yFract="0.28639078"
                           z3="4.11126"
                           zFract="0.74528613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85806"
                           xFract="0.48500699"
                           y3="2.67381"
                           yFract="0.45374013"
                           z3="0.01852"
                           zFract="0.00335729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21408"
                           xFract="0.71512083"
                           y3="4.28895"
                           yFract="0.72782612"
                           z3="1.2931"
                           zFract="0.2344122"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85235"
                           xFract="0.48403801"
                           y3="2.70692"
                           yFract="0.45935883"
                           z3="2.74089"
                           zFract="0.49686649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26812"
                           xFract="0.72429131"
                           y3="4.32572"
                           yFract="0.73406591"
                           z3="4.18334"
                           zFract="0.75835274"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s6;s5s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s1s3s6s13;s2s4s6s8s10s11s12s14;s3s8s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.320">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80505"
                           xFract="0.98510521"
                           y3="5.67838"
                           yFract="0.96360957"
                           z3="0.03566"
                           zFract="0.00646442"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27293"
                           xFract="0.21601364"
                           y3="1.3218"
                           yFract="0.22430678"
                           z3="1.43098"
                           zFract="0.25940698"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.68935"
                           xFract="0.96547116"
                           y3="5.63702"
                           yFract="0.95659086"
                           z3="2.83031"
                           zFract="0.51307648"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35333"
                           xFract="0.22965736"
                           y3="1.32976"
                           yFract="0.22565758"
                           z3="4.11242"
                           zFract="0.74549642"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17757"
                           xFract="0.03013327"
                           y3="3.18596"
                           yFract="0.54065095"
                           z3="5.47862"
                           zFract="0.99316013"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67898"
                           xFract="0.2849195"
                           y3="4.54664"
                           yFract="0.77155559"
                           z3="1.37197"
                           zFract="0.24870969"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0923"
                           xFract="0.01566312"
                           y3="3.24184"
                           yFract="0.55013367"
                           z3="2.73424"
                           zFract="0.49566098"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67817"
                           xFract="0.28478205"
                           y3="4.53022"
                           yFract="0.76876915"
                           z3="4.13973"
                           zFract="0.75044715"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.00714"
                           xFract="0.51030556"
                           y3="0.21967"
                           yFract="0.03727755"
                           z3="0.05497"
                           zFract="0.00996492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52277"
                           xFract="0.7675049"
                           y3="1.60301"
                           yFract="0.27202755"
                           z3="1.38395"
                           zFract="0.25088142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.14877"
                           xFract="0.53433988"
                           y3="0.16095"
                           yFract="0.02731289"
                           z3="2.70511"
                           zFract="0.49038032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52548"
                           xFract="0.76796478"
                           y3="1.69326"
                           yFract="0.28734279"
                           z3="4.10771"
                           zFract="0.74464259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85734"
                           xFract="0.4848848"
                           y3="2.67503"
                           yFract="0.45394717"
                           z3="0.01153"
                           zFract="0.00209015"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20848"
                           xFract="0.71417052"
                           y3="4.28374"
                           yFract="0.72694199"
                           z3="1.29133"
                           zFract="0.23409134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84798"
                           xFract="0.48329643"
                           y3="2.71109"
                           yFract="0.46006648"
                           z3="2.74267"
                           zFract="0.49718916"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.27696"
                           xFract="0.72579144"
                           y3="4.32421"
                           yFract="0.73380967"
                           z3="4.18326"
                           zFract="0.75833824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s6;s5s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s1s3s6s13;s2s4s6s8s10s11s12s14;s3s8s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.321">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80256"
                           xFract="0.98468266"
                           y3="5.68381"
                           yFract="0.96453103"
                           z3="0.0380"
                           zFract="0.00688861"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27044"
                           xFract="0.21559109"
                           y3="1.31494"
                           yFract="0.22314265"
                           z3="1.43233"
                           zFract="0.25965171"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69281"
                           xFract="0.96605831"
                           y3="5.64601"
                           yFract="0.95811645"
                           z3="2.83467"
                           zFract="0.51386685"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34742"
                           xFract="0.22865444"
                           y3="1.32948"
                           yFract="0.22561006"
                           z3="4.1114"
                           zFract="0.74531151"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17591"
                           xFract="0.02985157"
                           y3="3.18629"
                           yFract="0.54070695"
                           z3="5.4889"
                           zFract="0.99502368"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67877"
                           xFract="0.28488386"
                           y3="4.54923"
                           yFract="0.77199511"
                           z3="1.36563"
                           zFract="0.24756038"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09962"
                           xFract="0.01690531"
                           y3="3.23452"
                           yFract="0.54889148"
                           z3="2.72185"
                           zFract="0.49341493"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6829"
                           xFract="0.28558472"
                           y3="4.52585"
                           yFract="0.76802757"
                           z3="4.14596"
                           zFract="0.75157652"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01344"
                           xFract="0.51137466"
                           y3="0.22536"
                           yFract="0.03824313"
                           z3="0.05015"
                           zFract="0.00909115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51747"
                           xFract="0.7666055"
                           y3="1.59568"
                           yFract="0.27078366"
                           z3="1.38536"
                           zFract="0.25113702"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.14238"
                           xFract="0.53325551"
                           y3="0.15898"
                           yFract="0.02697858"
                           z3="2.71388"
                           zFract="0.49197013"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53241"
                           xFract="0.76914079"
                           y3="1.69823"
                           yFract="0.28818619"
                           z3="4.10435"
                           zFract="0.74403349"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85567"
                           xFract="0.48460141"
                           y3="2.67736"
                           yFract="0.45434256"
                           z3="0.00431"
                           zFract="0.00078131"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20287"
                           xFract="0.71321852"
                           y3="4.27823"
                           yFract="0.72600696"
                           z3="1.28983"
                           zFract="0.23381942"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8429"
                           xFract="0.48243436"
                           y3="2.71643"
                           yFract="0.46097266"
                           z3="2.74446"
                           zFract="0.49751365"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2850"
                           xFract="0.72715581"
                           y3="4.32219"
                           yFract="0.73346688"
                           z3="4.18339"
                           zFract="0.75836181"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s6;s5s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s1s3s6s13;s2s4s6s8s10s11s12s14;s3s8s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.322">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79978"
                           xFract="0.9842109"
                           y3="5.69019"
                           yFract="0.9656137"
                           z3="0.04015"
                           zFract="0.00727836"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26746"
                           xFract="0.21508539"
                           y3="1.30814"
                           yFract="0.22198871"
                           z3="1.43382"
                           zFract="0.25992182"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69691"
                           xFract="0.96675407"
                           y3="5.6564"
                           yFract="0.95987961"
                           z3="2.83858"
                           zFract="0.51457566"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34057"
                           xFract="0.22749201"
                           y3="1.32914"
                           yFract="0.22555236"
                           z3="4.11022"
                           zFract="0.7450976"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17404"
                           xFract="0.02953424"
                           y3="3.18553"
                           yFract="0.54057798"
                           z3="5.49971"
                           zFract="0.99698331"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67854"
                           xFract="0.28484483"
                           y3="4.55181"
                           yFract="0.77243293"
                           z3="1.35942"
                           zFract="0.24643464"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10736"
                           xFract="0.01821877"
                           y3="3.22584"
                           yFract="0.54741851"
                           z3="2.7091"
                           zFract="0.49110362"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68815"
                           xFract="0.28647563"
                           y3="4.52161"
                           yFract="0.76730805"
                           z3="4.15212"
                           zFract="0.7526932"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02041"
                           xFract="0.51255745"
                           y3="0.2306"
                           yFract="0.03913235"
                           z3="0.04461"
                           zFract="0.00808687"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51362"
                           xFract="0.76595216"
                           y3="1.58832"
                           yFract="0.26953468"
                           z3="1.38667"
                           zFract="0.2513745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13534"
                           xFract="0.53206084"
                           y3="0.15659"
                           yFract="0.02657301"
                           z3="2.7234"
                           zFract="0.49369591"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5407"
                           xFract="0.77054758"
                           y3="1.70256"
                           yFract="0.28892098"
                           z3="4.10117"
                           zFract="0.74345703"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85305"
                           xFract="0.4841568"
                           y3="2.6808"
                           yFract="0.45492632"
                           z3="5.51323"
                           zFract="0.99943421"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19728"
                           xFract="0.7122699"
                           y3="4.27249"
                           yFract="0.72503289"
                           z3="1.28863"
                           zFract="0.23360188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83713"
                           xFract="0.48145521"
                           y3="2.7229"
                           yFract="0.46207061"
                           z3="2.74626"
                           zFract="0.49783996"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.29222"
                           xFract="0.72838103"
                           y3="4.31967"
                           yFract="0.73303924"
                           z3="4.1837"
                           zFract="0.758418"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s6;s5s7;s2;s9;s2s4s9s10;s11;s4s8s12;s1s3s6;s2s4s6s8s10s11s12s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.323">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79668"
                           xFract="0.98368484"
                           y3="5.69748"
                           yFract="0.9668508"
                           z3="0.04211"
                           zFract="0.00763367"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26408"
                           xFract="0.21451181"
                           y3="1.30143"
                           yFract="0.22085003"
                           z3="1.43542"
                           zFract="0.26021186"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70164"
                           xFract="0.96755675"
                           y3="5.66802"
                           yFract="0.9618515"
                           z3="2.84199"
                           zFract="0.51519382"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33279"
                           xFract="0.22617176"
                           y3="1.32876"
                           yFract="0.22548788"
                           z3="4.10892"
                           zFract="0.74486194"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17198"
                           xFract="0.02918466"
                           y3="3.18368"
                           yFract="0.54026404"
                           z3="5.51104"
                           zFract="0.9990372"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67832"
                           xFract="0.2848075"
                           y3="4.55443"
                           yFract="0.77287754"
                           z3="1.35338"
                           zFract="0.24533971"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11547"
                           xFract="0.01959502"
                           y3="3.21591"
                           yFract="0.54573341"
                           z3="2.69604"
                           zFract="0.48873611"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69381"
                           xFract="0.28743612"
                           y3="4.51753"
                           yFract="0.76661568"
                           z3="4.15819"
                           zFract="0.75379357"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02801"
                           xFract="0.51384716"
                           y3="0.23537"
                           yFract="0.03994181"
                           z3="0.03834"
                           zFract="0.00695025"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5112"
                           xFract="0.76554149"
                           y3="1.58102"
                           yFract="0.26829589"
                           z3="1.38791"
                           zFract="0.25159929"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1277"
                           xFract="0.53076435"
                           y3="0.15378"
                           yFract="0.02609615"
                           z3="2.73366"
                           zFract="0.49555584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5503"
                           xFract="0.77217668"
                           y3="1.70626"
                           yFract="0.28954886"
                           z3="4.09816"
                           zFract="0.74291138"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84948"
                           xFract="0.48355098"
                           y3="2.68527"
                           yFract="0.45568487"
                           z3="5.50564"
                           zFract="0.9980583"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19177"
                           xFract="0.71133487"
                           y3="4.26658"
                           yFract="0.72402997"
                           z3="1.28779"
                           zFract="0.23344961"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83068"
                           xFract="0.48036066"
                           y3="2.73043"
                           yFract="0.46334843"
                           z3="2.74806"
                           zFract="0.49816626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.29864"
                           xFract="0.72947049"
                           y3="4.31662"
                           yFract="0.73252166"
                           z3="4.18414"
                           zFract="0.75849777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;s2s4s6;s5s7;s2;s9;s2s4s10;s11;s4s8s12;s1s3s6;s2s4s6s8s10s11s12s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.324">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79323"
                           xFract="0.98309938"
                           y3="5.7056"
                           yFract="0.96822875"
                           z3="0.04384"
                           zFract="0.00794728"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2604"
                           xFract="0.21388732"
                           y3="1.29487"
                           yFract="0.21973681"
                           z3="1.43709"
                           zFract="0.2605146"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70692"
                           xFract="0.96845275"
                           y3="5.68067"
                           yFract="0.96399818"
                           z3="2.8449"
                           zFract="0.51572134"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32415"
                           xFract="0.22470557"
                           y3="1.32838"
                           yFract="0.22542339"
                           z3="4.10753"
                           zFract="0.74460996"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16974"
                           xFract="0.02880453"
                           y3="3.18072"
                           yFract="0.53976173"
                           z3="0.00647"
                           zFract="0.00117288"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67812"
                           xFract="0.28477356"
                           y3="4.55712"
                           yFract="0.77333402"
                           z3="1.34752"
                           zFract="0.24427742"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12392"
                           xFract="0.02102897"
                           y3="3.20489"
                           yFract="0.54386333"
                           z3="2.68278"
                           zFract="0.48633235"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69976"
                           xFract="0.28844583"
                           y3="4.51365"
                           yFract="0.76595725"
                           z3="4.16416"
                           zFract="0.75487581"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0362"
                           xFract="0.51523698"
                           y3="0.23962"
                           yFract="0.04066303"
                           z3="0.03135"
                           zFract="0.0056831"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51016"
                           xFract="0.76536501"
                           y3="1.57384"
                           yFract="0.26707746"
                           z3="1.38911"
                           zFract="0.25181682"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11954"
                           xFract="0.52937961"
                           y3="0.15058"
                           yFract="0.02555312"
                           z3="2.74461"
                           zFract="0.49754085"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56113"
                           xFract="0.77401451"
                           y3="1.70935"
                           yFract="0.29007323"
                           z3="4.09533"
                           zFract="0.74239836"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84499"
                           xFract="0.48278903"
                           y3="2.69069"
                           yFract="0.45660464"
                           z3="5.49791"
                           zFract="0.99665701"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.18641"
                           xFract="0.71042529"
                           y3="4.2606"
                           yFract="0.72301518"
                           z3="1.28736"
                           zFract="0.23337166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.82362"
                           xFract="0.47916259"
                           y3="2.73894"
                           yFract="0.46479256"
                           z3="2.74984"
                           zFract="0.49848894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3043"
                           xFract="0.73043098"
                           y3="4.31306"
                           yFract="0.73191754"
                           z3="4.18467"
                           zFract="0.75859384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s10;s11;s4s8s12;s1s3s6;s2s4s6s8s10s11s12s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.325">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78942"
                           xFract="0.98245283"
                           y3="5.71441"
                           yFract="0.96972379"
                           z3="0.0453"
                           zFract="0.00821195"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25656"
                           xFract="0.21323568"
                           y3="1.28851"
                           yFract="0.21865753"
                           z3="1.43879"
                           zFract="0.26082277"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71268"
                           xFract="0.96943021"
                           y3="5.6941"
                           yFract="0.96627722"
                           z3="2.84727"
                           zFract="0.51615097"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31473"
                           xFract="0.22310701"
                           y3="1.32804"
                           yFract="0.22536569"
                           z3="4.10611"
                           zFract="0.74435255"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16735"
                           xFract="0.02839896"
                           y3="3.1767"
                           yFract="0.53907955"
                           z3="0.01861"
                           zFract="0.00337361"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67795"
                           xFract="0.28474471"
                           y3="4.55994"
                           yFract="0.77381257"
                           z3="1.34187"
                           zFract="0.24325319"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13264"
                           xFract="0.02250874"
                           y3="3.19296"
                           yFract="0.54183884"
                           z3="2.66941"
                           zFract="0.48390865"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70585"
                           xFract="0.28947929"
                           y3="4.50997"
                           yFract="0.76533276"
                           z3="4.16999"
                           zFract="0.75593266"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0449"
                           xFract="0.51671336"
                           y3="0.24331"
                           yFract="0.04128921"
                           z3="0.02365"
                           zFract="0.00428725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51041"
                           xFract="0.76540743"
                           y3="1.56688"
                           yFract="0.26589636"
                           z3="1.39031"
                           zFract="0.25203436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11092"
                           xFract="0.52791682"
                           y3="0.14703"
                           yFract="0.02495069"
                           z3="2.75617"
                           zFract="0.49963643"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57306"
                           xFract="0.77603901"
                           y3="1.71185"
                           yFract="0.29049747"
                           z3="4.09267"
                           zFract="0.74191615"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83961"
                           xFract="0.48187606"
                           y3="2.69694"
                           yFract="0.45766525"
                           z3="5.49011"
                           zFract="0.99524303"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.18125"
                           xFract="0.70954965"
                           y3="4.25465"
                           yFract="0.72200548"
                           z3="1.28738"
                           zFract="0.23337528"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81602"
                           xFract="0.47787288"
                           y3="2.74828"
                           yFract="0.46637754"
                           z3="2.75159"
                           zFract="0.49880617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30922"
                           xFract="0.7312659"
                           y3="4.30901"
                           yFract="0.73123026"
                           z3="4.18522"
                           zFract="0.75869355"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s10;s11;s4s8s12;s1s3s6;s2s4s6s8s10s11s12s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.326">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78524"
                           xFract="0.9817435"
                           y3="5.72378"
                           yFract="0.97131386"
                           z3="0.04647"
                           zFract="0.00842405"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25271"
                           xFract="0.21258235"
                           y3="1.28239"
                           yFract="0.21761898"
                           z3="1.44046"
                           zFract="0.26112551"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71881"
                           xFract="0.97047046"
                           y3="5.70803"
                           yFract="0.96864112"
                           z3="2.84911"
                           zFract="0.51648453"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30466"
                           xFract="0.22139816"
                           y3="1.32778"
                           yFract="0.22532157"
                           z3="4.10472"
                           zFract="0.74410057"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16482"
                           xFract="0.02796962"
                           y3="3.17164"
                           yFract="0.53822088"
                           z3="0.0310"
                           zFract="0.00561966"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67783"
                           xFract="0.28472435"
                           y3="4.56293"
                           yFract="0.77431997"
                           z3="1.33647"
                           zFract="0.24227428"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14155"
                           xFract="0.02402075"
                           y3="3.18033"
                           yFract="0.53969555"
                           z3="2.65607"
                           zFract="0.48149038"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71191"
                           xFract="0.29050766"
                           y3="4.50656"
                           yFract="0.76475409"
                           z3="4.17567"
                           zFract="0.75696233"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05404"
                           xFract="0.51826439"
                           y3="0.24643"
                           yFract="0.04181867"
                           z3="0.01529"
                           zFract="0.00277176"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51186"
                           xFract="0.76565349"
                           y3="1.56023"
                           yFract="0.26476787"
                           z3="1.39153"
                           zFract="0.25225552"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10197"
                           xFract="0.52639802"
                           y3="0.1432"
                           yFract="0.02430075"
                           z3="2.76823"
                           zFract="0.50182266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58592"
                           xFract="0.77822132"
                           y3="1.71379"
                           yFract="0.29082669"
                           z3="4.0902"
                           zFract="0.74146839"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83343"
                           xFract="0.48082733"
                           y3="2.70387"
                           yFract="0.45884126"
                           z3="5.48232"
                           zFract="0.99383086"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.17638"
                           xFract="0.70872322"
                           y3="4.24883"
                           yFract="0.72101783"
                           z3="1.28789"
                           zFract="0.23346773"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.80798"
                           xFract="0.47650851"
                           y3="2.7583"
                           yFract="0.46807792"
                           z3="2.75329"
                           zFract="0.49911435"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31347"
                           xFract="0.73198711"
                           y3="4.3045"
                           yFract="0.73046492"
                           z3="4.18574"
                           zFract="0.75878781"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s10;s11;s4s8s12;s1s3s6;s2s4s6s8s10s11s12s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.327">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78069"
                           xFract="0.98097137"
                           y3="5.73351"
                           yFract="0.97296502"
                           z3="0.04729"
                           zFract="0.0085727"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24902"
                           xFract="0.21195616"
                           y3="1.27658"
                           yFract="0.21663304"
                           z3="1.44204"
                           zFract="0.26141193"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7252"
                           xFract="0.97155483"
                           y3="5.72213"
                           yFract="0.97103386"
                           z3="2.85039"
                           zFract="0.51671656"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2941"
                           xFract="0.21960615"
                           y3="1.32766"
                           yFract="0.22530121"
                           z3="4.10343"
                           zFract="0.74386672"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16219"
                           xFract="0.02752331"
                           y3="3.16564"
                           yFract="0.53720269"
                           z3="0.04349"
                           zFract="0.00788383"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67775"
                           xFract="0.28471077"
                           y3="4.56612"
                           yFract="0.7748613"
                           z3="1.33134"
                           zFract="0.24134432"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15057"
                           xFract="0.02555142"
                           y3="3.16724"
                           yFract="0.53747421"
                           z3="2.64293"
                           zFract="0.47910837"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71776"
                           xFract="0.29150039"
                           y3="4.50346"
                           yFract="0.76422803"
                           z3="4.18116"
                           zFract="0.75795755"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06352"
                           xFract="0.51987313"
                           y3="0.24896"
                           yFract="0.04224801"
                           z3="0.00634"
                           zFract="0.00114931"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51435"
                           xFract="0.76607604"
                           y3="1.55399"
                           yFract="0.26370895"
                           z3="1.39281"
                           zFract="0.25248755"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09282"
                           xFract="0.52484528"
                           y3="0.13915"
                           yFract="0.02361347"
                           z3="2.78067"
                           zFract="0.50407778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59948"
                           xFract="0.78052243"
                           y3="1.71521"
                           yFract="0.29106766"
                           z3="4.08792"
                           zFract="0.74105508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82654"
                           xFract="0.47965811"
                           y3="2.71129"
                           yFract="0.46010041"
                           z3="5.47463"
                           zFract="0.99243683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.17188"
                           xFract="0.70795958"
                           y3="4.24323"
                           yFract="0.72006753"
                           z3="1.28891"
                           zFract="0.23365264"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79961"
                           xFract="0.47508814"
                           y3="2.7688"
                           yFract="0.46985975"
                           z3="2.75494"
                           zFract="0.49941346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31709"
                           xFract="0.73260142"
                           y3="4.29959"
                           yFract="0.7296317"
                           z3="4.18617"
                           zFract="0.75886576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s10;s11;s4s8s12;s1s3s6;s2s4s6s7s8s10s11s12s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.328">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7758"
                           xFract="0.98014155"
                           y3="5.74341"
                           yFract="0.97464503"
                           z3="0.04775"
                           zFract="0.00865608"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24569"
                           xFract="0.21139107"
                           y3="1.27113"
                           yFract="0.21570818"
                           z3="1.44345"
                           zFract="0.26166754"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7317"
                           xFract="0.97265787"
                           y3="5.73607"
                           yFract="0.97339945"
                           z3="2.85112"
                           zFract="0.5168489"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28325"
                           xFract="0.21776492"
                           y3="1.32774"
                           yFract="0.22531479"
                           z3="4.10232"
                           zFract="0.7436655"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15949"
                           xFract="0.02706513"
                           y3="3.1588"
                           yFract="0.53604195"
                           z3="0.05593"
                           zFract="0.01013895"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67772"
                           xFract="0.28470568"
                           y3="4.56955"
                           yFract="0.77544337"
                           z3="1.32652"
                           zFract="0.24047055"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15956"
                           xFract="0.02707701"
                           y3="3.15394"
                           yFract="0.53521722"
                           z3="2.63016"
                           zFract="0.47679344"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72319"
                           xFract="0.29242185"
                           y3="4.50072"
                           yFract="0.76376306"
                           z3="4.18643"
                           zFract="0.7589129"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07322"
                           xFract="0.5215192"
                           y3="0.25091"
                           yFract="0.04257892"
                           z3="5.51323"
                           zFract="0.99943421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51771"
                           xFract="0.76664623"
                           y3="1.54827"
                           yFract="0.26273828"
                           z3="1.39418"
                           zFract="0.25273591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.08363"
                           xFract="0.52328576"
                           y3="0.1350"
                           yFract="0.02290923"
                           z3="2.79334"
                           zFract="0.50637458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61349"
                           xFract="0.7828999"
                           y3="1.71617"
                           yFract="0.29123057"
                           z3="4.08584"
                           zFract="0.74067802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.81907"
                           xFract="0.47839046"
                           y3="2.71898"
                           yFract="0.46140539"
                           z3="5.46713"
                           zFract="0.99107723"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.16782"
                           xFract="0.7072706"
                           y3="4.23798"
                           yFract="0.71917661"
                           z3="1.29047"
                           zFract="0.23393544"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79107"
                           xFract="0.47363892"
                           y3="2.77959"
                           yFract="0.47169079"
                           z3="2.7565"
                           zFract="0.49969626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32017"
                           xFract="0.73312409"
                           y3="4.29434"
                           yFract="0.72874079"
                           z3="4.18645"
                           zFract="0.75891652"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s9s12;s1s3s6;s2s4s6s7s8s10s11s12s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.329">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77058"
                           xFract="0.97925572"
                           y3="5.75328"
                           yFract="0.97631995"
                           z3="0.0478"
                           zFract="0.00866515"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2429"
                           xFract="0.21091761"
                           y3="1.26607"
                           yFract="0.21484951"
                           z3="1.44463"
                           zFract="0.26188144"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73817"
                           xFract="0.97375581"
                           y3="5.7495"
                           yFract="0.97567849"
                           z3="2.85131"
                           zFract="0.51688334"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27232"
                           xFract="0.21591012"
                           y3="1.32807"
                           yFract="0.22537079"
                           z3="4.10146"
                           zFract="0.7435096"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15676"
                           xFract="0.02660185"
                           y3="3.15124"
                           yFract="0.53475904"
                           z3="0.06815"
                           zFract="0.01235418"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67772"
                           xFract="0.28470568"
                           y3="4.57325"
                           yFract="0.77607125"
                           z3="1.32202"
                           zFract="0.2396548"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16843"
                           xFract="0.02858223"
                           y3="3.1407"
                           yFract="0.53297042"
                           z3="2.61794"
                           zFract="0.4745782"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7280"
                           xFract="0.2932381"
                           y3="4.4984"
                           yFract="0.76336936"
                           z3="4.19145"
                           zFract="0.75982292"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08301"
                           xFract="0.52318054"
                           y3="0.25229"
                           yFract="0.0428131"
                           z3="5.50336"
                           zFract="0.99764498"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52174"
                           xFract="0.76733011"
                           y3="1.54313"
                           yFract="0.26186603"
                           z3="1.39568"
                           zFract="0.25300783"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07454"
                           xFract="0.5217432"
                           y3="0.13082"
                           yFract="0.02219989"
                           z3="2.80606"
                           zFract="0.50868046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62769"
                           xFract="0.78530961"
                           y3="1.71672"
                           yFract="0.2913239"
                           z3="4.08399"
                           zFract="0.74034265"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.81116"
                           xFract="0.47704815"
                           y3="2.72673"
                           yFract="0.46272055"
                           z3="5.45992"
                           zFract="0.98977021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.16428"
                           xFract="0.70666987"
                           y3="4.23315"
                           yFract="0.71835697"
                           z3="1.29257"
                           zFract="0.23431612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78249"
                           xFract="0.47218291"
                           y3="2.79042"
                           yFract="0.47352862"
                           z3="2.75796"
                           zFract="0.49996092"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32278"
                           xFract="0.733567"
                           y3="4.28882"
                           yFract="0.72780406"
                           z3="4.18652"
                           zFract="0.75892921"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s9s12;s1s3s6;s2s4s6s7s8s10s11s12s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.330">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.76509"
                           xFract="0.97832408"
                           y3="5.76288"
                           yFract="0.97794905"
                           z3="0.04744"
                           zFract="0.00859989"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24083"
                           xFract="0.21056633"
                           y3="1.26144"
                           yFract="0.21406381"
                           z3="1.4455"
                           zFract="0.26203916"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74445"
                           xFract="0.97482152"
                           y3="5.76208"
                           yFract="0.97781329"
                           z3="2.85097"
                           zFract="0.51682171"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26154"
                           xFract="0.21408078"
                           y3="1.3287"
                           yFract="0.2254777"
                           z3="4.10091"
                           zFract="0.74340989"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15404"
                           xFract="0.02614028"
                           y3="3.14309"
                           yFract="0.533376"
                           z3="0.07998"
                           zFract="0.01449871"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67774"
                           xFract="0.28470908"
                           y3="4.57724"
                           yFract="0.77674835"
                           z3="1.31786"
                           zFract="0.23890067"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17707"
                           xFract="0.03004842"
                           y3="3.12778"
                           yFract="0.53077792"
                           z3="2.60644"
                           zFract="0.47249349"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73201"
                           xFract="0.29391858"
                           y3="4.49655"
                           yFract="0.76305542"
                           z3="4.19619"
                           zFract="0.76068218"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09277"
                           xFract="0.5248368"
                           y3="0.25316"
                           yFract="0.04296074"
                           z3="5.49319"
                           zFract="0.99580137"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52624"
                           xFract="0.76809375"
                           y3="1.53867"
                           yFract="0.26110918"
                           z3="1.39733"
                           zFract="0.25330694"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0657"
                           xFract="0.52024307"
                           y3="0.12674"
                           yFract="0.02150752"
                           z3="2.81868"
                           zFract="0.5109682"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.64179"
                           xFract="0.78770235"
                           y3="1.71693"
                           yFract="0.29135954"
                           z3="4.08236"
                           zFract="0.74004716"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80296"
                           xFract="0.47565663"
                           y3="2.73431"
                           yFract="0.46400686"
                           z3="5.4531"
                           zFract="0.98853388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.16131"
                           xFract="0.70616587"
                           y3="4.22882"
                           yFract="0.71762218"
                           z3="1.29519"
                           zFract="0.23479107"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77401"
                           xFract="0.47074387"
                           y3="2.80109"
                           yFract="0.47533929"
                           z3="2.75931"
                           zFract="0.50020565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32503"
                           xFract="0.73394882"
                           y3="4.2831"
                           yFract="0.72683338"
                           z3="4.18634"
                           zFract="0.75889658"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.331">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75936"
                           xFract="0.97735171"
                           y3="5.77204"
                           yFract="0.97950348"
                           z3="0.04666"
                           zFract="0.00845849"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23964"
                           xFract="0.21036439"
                           y3="1.25725"
                           yFract="0.21335278"
                           z3="1.44598"
                           zFract="0.26212617"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75041"
                           xFract="0.97583292"
                           y3="5.77352"
                           yFract="0.97975464"
                           z3="2.85012"
                           zFract="0.51666762"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25113"
                           xFract="0.21231422"
                           y3="1.32966"
                           yFract="0.22564061"
                           z3="4.10075"
                           zFract="0.74338089"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15137"
                           xFract="0.02568718"
                           y3="3.13451"
                           yFract="0.53191999"
                           z3="0.09128"
                           zFract="0.01654717"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67776"
                           xFract="0.28471247"
                           y3="4.58153"
                           yFract="0.77747635"
                           z3="1.31405"
                           zFract="0.23821"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18538"
                           xFract="0.03145861"
                           y3="3.1154"
                           yFract="0.52867706"
                           z3="2.59583"
                           zFract="0.47057012"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73503"
                           xFract="0.29443107"
                           y3="4.49521"
                           yFract="0.76282802"
                           z3="4.20066"
                           zFract="0.7614925"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10241"
                           xFract="0.52647269"
                           y3="0.25355"
                           yFract="0.04302692"
                           z3="5.48284"
                           zFract="0.99392513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53097"
                           xFract="0.76889642"
                           y3="1.53492"
                           yFract="0.26047281"
                           z3="1.39914"
                           zFract="0.25363505"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05726"
                           xFract="0.51881082"
                           y3="0.12283"
                           yFract="0.020844"
                           z3="2.83105"
                           zFract="0.51321062"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.65552"
                           xFract="0.7900323"
                           y3="1.71689"
                           yFract="0.29135275"
                           z3="4.08095"
                           zFract="0.73979156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.79462"
                           xFract="0.47424135"
                           y3="2.74153"
                           yFract="0.46523208"
                           z3="5.44678"
                           zFract="0.9873882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.15896"
                           xFract="0.70576708"
                           y3="4.22508"
                           yFract="0.71698751"
                           z3="1.29831"
                           zFract="0.23535666"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76577"
                           xFract="0.46934556"
                           y3="2.81141"
                           yFract="0.47709058"
                           z3="2.76053"
                           zFract="0.50042681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32699"
                           xFract="0.73428143"
                           y3="4.27724"
                           yFract="0.72583895"
                           z3="4.18589"
                           zFract="0.758815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s13s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.332">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75344"
                           xFract="0.9763471"
                           y3="5.78057"
                           yFract="0.98095101"
                           z3="0.04544"
                           zFract="0.00823733"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23948"
                           xFract="0.21033724"
                           y3="1.25352"
                           yFract="0.2127198"
                           z3="1.44603"
                           zFract="0.26213524"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75592"
                           xFract="0.97676795"
                           y3="5.78357"
                           yFract="0.9814601"
                           z3="2.84877"
                           zFract="0.51642289"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24132"
                           xFract="0.21064949"
                           y3="1.33101"
                           yFract="0.2258697"
                           z3="4.10103"
                           zFract="0.74343165"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14879"
                           xFract="0.02524936"
                           y3="3.12562"
                           yFract="0.53041138"
                           z3="0.10192"
                           zFract="0.01847598"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67776"
                           xFract="0.28471247"
                           y3="4.58613"
                           yFract="0.77825696"
                           z3="1.31058"
                           zFract="0.23758096"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19327"
                           xFract="0.03279753"
                           y3="3.10377"
                           yFract="0.52670347"
                           z3="2.58624"
                           zFract="0.46883165"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73693"
                           xFract="0.2947535"
                           y3="4.49443"
                           yFract="0.76269566"
                           z3="4.20482"
                           zFract="0.76224662"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11183"
                           xFract="0.52807124"
                           y3="0.25352"
                           yFract="0.04302183"
                           z3="5.4724"
                           zFract="0.99203257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53576"
                           xFract="0.76970927"
                           y3="1.53193"
                           yFract="0.25996541"
                           z3="1.40114"
                           zFract="0.25399761"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04931"
                           xFract="0.51746172"
                           y3="0.11919"
                           yFract="0.0202263"
                           z3="2.84301"
                           zFract="0.51537872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.66863"
                           xFract="0.79225704"
                           y3="1.71666"
                           yFract="0.29131372"
                           z3="4.07977"
                           zFract="0.73957765"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78628"
                           xFract="0.47282607"
                           y3="2.7482"
                           yFract="0.46636397"
                           z3="5.44101"
                           zFract="0.98634222"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.15724"
                           xFract="0.7054752"
                           y3="4.22194"
                           yFract="0.71645466"
                           z3="1.30191"
                           zFract="0.23600927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75787"
                           xFract="0.46800495"
                           y3="2.8212"
                           yFract="0.47875192"
                           z3="2.7616"
                           zFract="0.50062078"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32875"
                           xFract="0.7345801"
                           y3="4.27131"
                           yFract="0.72483265"
                           z3="4.18513"
                           zFract="0.75867723"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s13s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.333">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74735"
                           xFract="0.97531364"
                           y3="5.78834"
                           yFract="0.98226956"
                           z3="0.04381"
                           zFract="0.00794184"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24048"
                           xFract="0.21050694"
                           y3="1.25022"
                           yFract="0.2121598"
                           z3="1.44557"
                           zFract="0.26205185"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7609"
                           xFract="0.97761305"
                           y3="5.79201"
                           yFract="0.98289235"
                           z3="2.84695"
                           zFract="0.51609296"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23227"
                           xFract="0.20911372"
                           y3="1.33276"
                           yFract="0.22616667"
                           z3="4.1018"
                           zFract="0.74357123"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14632"
                           xFract="0.02483021"
                           y3="3.11657"
                           yFract="0.52887561"
                           z3="0.11179"
                           zFract="0.02026521"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67772"
                           xFract="0.28470568"
                           y3="4.59104"
                           yFract="0.77909018"
                           z3="1.30743"
                           zFract="0.23700993"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2007"
                           xFract="0.03405838"
                           y3="3.09304"
                           yFract="0.52488262"
                           z3="2.57775"
                           zFract="0.46729259"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73758"
                           xFract="0.2948638"
                           y3="4.49424"
                           yFract="0.76266341"
                           z3="4.2087"
                           zFract="0.76294998"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12098"
                           xFract="0.52962398"
                           y3="0.25311"
                           yFract="0.04295225"
                           z3="5.46197"
                           zFract="0.99014183"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5404"
                           xFract="0.77049667"
                           y3="1.52969"
                           yFract="0.25958529"
                           z3="1.40334"
                           zFract="0.25439642"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04195"
                           xFract="0.51621275"
                           y3="0.11589"
                           yFract="0.0196663"
                           z3="2.85448"
                           zFract="0.517458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6809"
                           xFract="0.79433924"
                           y3="1.71633"
                           yFract="0.29125772"
                           z3="4.0788"
                           zFract="0.73940181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77806"
                           xFract="0.47143115"
                           y3="2.7542"
                           yFract="0.46738215"
                           z3="5.43587"
                           zFract="0.98541044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.15618"
                           xFract="0.70529532"
                           y3="4.21946"
                           yFract="0.71603381"
                           z3="1.30594"
                           zFract="0.23673983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7504"
                           xFract="0.4667373"
                           y3="2.83033"
                           yFract="0.48030126"
                           z3="2.76253"
                           zFract="0.50078937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33039"
                           xFract="0.7348584"
                           y3="4.26536"
                           yFract="0.72382294"
                           z3="4.18407"
                           zFract="0.75848508"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s13s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.334">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74115"
                           xFract="0.97426151"
                           y3="5.79524"
                           yFract="0.98344048"
                           z3="0.04177"
                           zFract="0.00757203"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24272"
                           xFract="0.21088706"
                           y3="1.24732"
                           yFract="0.21166767"
                           z3="1.44457"
                           zFract="0.26187057"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76527"
                           xFract="0.97835463"
                           y3="5.79871"
                           yFract="0.98402933"
                           z3="2.84466"
                           zFract="0.51567783"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22417"
                           xFract="0.20773917"
                           y3="1.33493"
                           yFract="0.22653491"
                           z3="4.10309"
                           zFract="0.74380508"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14398"
                           xFract="0.02443311"
                           y3="3.10745"
                           yFract="0.52732796"
                           z3="0.12082"
                           zFract="0.02190216"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67761"
                           xFract="0.28468701"
                           y3="4.59627"
                           yFract="0.7799777"
                           z3="1.30459"
                           zFract="0.2364951"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20761"
                           xFract="0.035231"
                           y3="3.08335"
                           yFract="0.52323824"
                           z3="2.57046"
                           zFract="0.46597106"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73689"
                           xFract="0.29474671"
                           y3="4.49466"
                           yFract="0.76273469"
                           z3="4.21229"
                           zFract="0.76360078"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12981"
                           xFract="0.53112241"
                           y3="0.25238"
                           yFract="0.04282837"
                           z3="5.45164"
                           zFract="0.98826922"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54473"
                           xFract="0.77123146"
                           y3="1.5282"
                           yFract="0.25933244"
                           z3="1.40575"
                           zFract="0.25483331"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03525"
                           xFract="0.51507577"
                           y3="0.11297"
                           yFract="0.01917078"
                           z3="2.86535"
                           zFract="0.5194285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.69215"
                           xFract="0.79624834"
                           y3="1.71595"
                           yFract="0.29119324"
                           z3="4.07804"
                           zFract="0.73926404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77006"
                           xFract="0.47007356"
                           y3="2.7594"
                           yFract="0.46826458"
                           z3="5.43141"
                           zFract="0.98460194"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.15577"
                           xFract="0.70522574"
                           y3="4.21764"
                           yFract="0.71572496"
                           z3="1.31038"
                           zFract="0.23754471"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74343"
                           xFract="0.46555451"
                           y3="2.8387"
                           yFract="0.48172163"
                           z3="2.7633"
                           zFract="0.50092895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33198"
                           xFract="0.73512822"
                           y3="4.25941"
                           yFract="0.72281324"
                           z3="4.18269"
                           zFract="0.75823491"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s13s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.335">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73485"
                           xFract="0.97319242"
                           y3="5.80119"
                           yFract="0.98445018"
                           z3="0.03934"
                           zFract="0.00713153"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24627"
                           xFract="0.21148949"
                           y3="1.24479"
                           yFract="0.21123834"
                           z3="1.44298"
                           zFract="0.26158233"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76899"
                           xFract="0.9789859"
                           y3="5.80354"
                           yFract="0.98484897"
                           z3="2.84193"
                           zFract="0.51518294"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.21713"
                           xFract="0.20654449"
                           y3="1.33751"
                           yFract="0.22697273"
                           z3="4.10492"
                           zFract="0.74413682"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14178"
                           xFract="0.02405978"
                           y3="3.09836"
                           yFract="0.52578541"
                           z3="0.12895"
                           zFract="0.02337596"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67744"
                           xFract="0.28465817"
                           y3="4.60182"
                           yFract="0.78091952"
                           z3="1.30203"
                           zFract="0.23603102"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21398"
                           xFract="0.03631197"
                           y3="3.07479"
                           yFract="0.52178563"
                           z3="2.56441"
                           zFract="0.46487432"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73477"
                           xFract="0.29438695"
                           y3="4.49571"
                           yFract="0.76291287"
                           z3="4.21562"
                           zFract="0.76420444"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1383"
                           xFract="0.53256315"
                           y3="0.25138"
                           yFract="0.04265868"
                           z3="5.44146"
                           zFract="0.98642379"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54862"
                           xFract="0.77189159"
                           y3="1.52743"
                           yFract="0.25920177"
                           z3="1.40838"
                           zFract="0.25531007"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02926"
                           xFract="0.51405928"
                           y3="0.1105"
                           yFract="0.01875163"
                           z3="2.87556"
                           zFract="0.52127936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.70223"
                           xFract="0.7979589"
                           y3="1.71559"
                           yFract="0.29113214"
                           z3="4.07747"
                           zFract="0.73916071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76235"
                           xFract="0.46876519"
                           y3="2.76374"
                           yFract="0.46900107"
                           z3="5.42766"
                           zFract="0.98392214"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.15601"
                           xFract="0.70526647"
                           y3="4.21649"
                           yFract="0.7155298"
                           z3="1.3152"
                           zFract="0.23841847"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73701"
                           xFract="0.46446505"
                           y3="2.84625"
                           yFract="0.48300285"
                           z3="2.76391"
                           zFract="0.50103954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33358"
                           xFract="0.73539974"
                           y3="4.25347"
                           yFract="0.72180523"
                           z3="4.18098"
                           zFract="0.75792492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s13s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.336">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72848"
                           xFract="0.97211144"
                           y3="5.80614"
                           yFract="0.98529018"
                           z3="0.03654"
                           zFract="0.00662394"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2512"
                           xFract="0.2123261"
                           y3="1.24259"
                           yFract="0.210865"
                           z3="1.44077"
                           zFract="0.26118171"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77202"
                           xFract="0.97950009"
                           y3="5.80646"
                           yFract="0.98534449"
                           z3="2.83877"
                           zFract="0.5146101"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.21125"
                           xFract="0.20554667"
                           y3="1.34051"
                           yFract="0.22748183"
                           z3="4.10732"
                           zFract="0.74457189"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13975"
                           xFract="0.02371529"
                           y3="3.08939"
                           yFract="0.52426322"
                           z3="0.13614"
                           zFract="0.02467936"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67717"
                           xFract="0.28461235"
                           y3="4.6077"
                           yFract="0.78191735"
                           z3="1.29973"
                           zFract="0.23561408"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21981"
                           xFract="0.03730131"
                           y3="3.06744"
                           yFract="0.52053835"
                           z3="2.55964"
                           zFract="0.46400962"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73115"
                           xFract="0.29377264"
                           y3="4.49739"
                           yFract="0.76319796"
                           z3="4.2187"
                           zFract="0.76476278"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14645"
                           xFract="0.53394618"
                           y3="0.25014"
                           yFract="0.04244825"
                           z3="5.43148"
                           zFract="0.98461463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55195"
                           xFract="0.77245668"
                           y3="1.52738"
                           yFract="0.25919329"
                           z3="1.41124"
                           zFract="0.25582853"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02401"
                           xFract="0.51316836"
                           y3="0.10849"
                           yFract="0.01841053"
                           z3="2.88507"
                           zFract="0.52300333"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.71104"
                           xFract="0.79945393"
                           y3="1.71529"
                           yFract="0.29108123"
                           z3="4.07707"
                           zFract="0.7390882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.75502"
                           xFract="0.46752131"
                           y3="2.76716"
                           yFract="0.46958144"
                           z3="5.42464"
                           zFract="0.98337468"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.15689"
                           xFract="0.7054158"
                           y3="4.21599"
                           yFract="0.71544495"
                           z3="1.32038"
                           zFract="0.2393575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73116"
                           xFract="0.46347231"
                           y3="2.85293"
                           yFract="0.48413644"
                           z3="2.76437"
                           zFract="0.50112292"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33523"
                           xFract="0.73567974"
                           y3="4.24756"
                           yFract="0.72080232"
                           z3="4.17896"
                           zFract="0.75755874"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s13s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.337">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72206"
                           xFract="0.97102198"
                           y3="5.81006"
                           yFract="0.9859554"
                           z3="0.03339"
                           zFract="0.00605291"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25753"
                           xFract="0.21340029"
                           y3="1.24067"
                           yFract="0.21053918"
                           z3="1.43792"
                           zFract="0.26066506"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77436"
                           xFract="0.97989718"
                           y3="5.80742"
                           yFract="0.9855074"
                           z3="2.83517"
                           zFract="0.51395749"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.20661"
                           xFract="0.20475927"
                           y3="1.34392"
                           yFract="0.2280605"
                           z3="4.11027"
                           zFract="0.74510667"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13789"
                           xFract="0.02339965"
                           y3="3.0806"
                           yFract="0.52277157"
                           z3="0.14238"
                           zFract="0.02581054"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6768"
                           xFract="0.28454956"
                           y3="4.61389"
                           yFract="0.78296778"
                           z3="1.29765"
                           zFract="0.23523702"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22509"
                           xFract="0.03819732"
                           y3="3.06135"
                           yFract="0.51950489"
                           z3="2.55615"
                           zFract="0.46337696"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7260"
                           xFract="0.2928987"
                           y3="4.4997"
                           yFract="0.76358997"
                           z3="4.22157"
                           zFract="0.76528305"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15426"
                           xFract="0.53527153"
                           y3="0.2487"
                           yFract="0.04220389"
                           z3="5.42175"
                           zFract="0.98285078"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55462"
                           xFract="0.77290978"
                           y3="1.5280"
                           yFract="0.2592985"
                           z3="1.41436"
                           zFract="0.25639412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01951"
                           xFract="0.51240472"
                           y3="0.10697"
                           yFract="0.01815259"
                           z3="2.89384"
                           zFract="0.52459315"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.71849"
                           xFract="0.80071818"
                           y3="1.7151"
                           yFract="0.29104899"
                           z3="4.07681"
                           zFract="0.73904106"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7481"
                           xFract="0.466347"
                           y3="2.76965"
                           yFract="0.47000399"
                           z3="5.42238"
                           zFract="0.98296499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.15839"
                           xFract="0.70567035"
                           y3="4.21616"
                           yFract="0.7154738"
                           z3="1.32589"
                           zFract="0.24035635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7259"
                           xFract="0.4625797"
                           y3="2.85872"
                           yFract="0.48511899"
                           z3="2.76468"
                           zFract="0.50117912"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33697"
                           xFract="0.73597501"
                           y3="4.24167"
                           yFract="0.7198028"
                           z3="4.17661"
                           zFract="0.75713273"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s13s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.338">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7156"
                           xFract="0.96992573"
                           y3="5.81293"
                           yFract="0.98644243"
                           z3="0.02992"
                           zFract="0.00542388"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26531"
                           xFract="0.21472054"
                           y3="1.23898"
                           yFract="0.21025239"
                           z3="1.4344"
                           zFract="0.26002696"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77602"
                           xFract="0.98017888"
                           y3="5.80643"
                           yFract="0.9853394"
                           z3="2.83115"
                           zFract="0.51322875"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.20326"
                           xFract="0.20419078"
                           y3="1.34769"
                           yFract="0.22870026"
                           z3="4.11379"
                           zFract="0.74574477"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13619"
                           xFract="0.02311117"
                           y3="3.07204"
                           yFract="0.52131896"
                           z3="0.14765"
                           zFract="0.02676588"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67631"
                           xFract="0.28446641"
                           y3="4.6204"
                           yFract="0.78407251"
                           z3="1.29576"
                           zFract="0.2348944"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22983"
                           xFract="0.03900168"
                           y3="3.05653"
                           yFract="0.51868694"
                           z3="2.55398"
                           zFract="0.46298358"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71927"
                           xFract="0.29175663"
                           y3="4.50262"
                           yFract="0.76408548"
                           z3="4.22423"
                           zFract="0.76576525"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16175"
                           xFract="0.53654256"
                           y3="0.24708"
                           yFract="0.04192897"
                           z3="5.41228"
                           zFract="0.98113407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55655"
                           xFract="0.77323729"
                           y3="1.52927"
                           yFract="0.25951402"
                           z3="1.41774"
                           zFract="0.25700685"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01577"
                           xFract="0.51177005"
                           y3="0.10596"
                           yFract="0.0179812"
                           z3="2.90185"
                           zFract="0.52604519"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.72449"
                           xFract="0.80173637"
                           y3="1.71505"
                           yFract="0.29104051"
                           z3="4.07667"
                           zFract="0.73901568"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74163"
                           xFract="0.46524905"
                           y3="2.7712"
                           yFract="0.47026702"
                           z3="5.42091"
                           zFract="0.98269851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.16051"
                           xFract="0.70603011"
                           y3="4.21698"
                           yFract="0.71561295"
                           z3="1.33171"
                           zFract="0.24141139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72125"
                           xFract="0.46179061"
                           y3="2.86363"
                           yFract="0.4859522"
                           z3="2.76483"
                           zFract="0.50120631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33884"
                           xFract="0.73629235"
                           y3="4.23579"
                           yFract="0.71880497"
                           z3="4.17394"
                           zFract="0.75664872"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s13s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.339">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70912"
                           xFract="0.96882609"
                           y3="5.81474"
                           yFract="0.98674959"
                           z3="0.02615"
                           zFract="0.00474045"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27452"
                           xFract="0.21628346"
                           y3="1.23749"
                           yFract="0.20999954"
                           z3="1.43022"
                           zFract="0.25926921"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77704"
                           xFract="0.98035197"
                           y3="5.8035"
                           yFract="0.98484218"
                           z3="2.82671"
                           zFract="0.51242387"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.20121"
                           xFract="0.2038429"
                           y3="1.35179"
                           yFract="0.22939602"
                           z3="4.11784"
                           zFract="0.74647895"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13467"
                           xFract="0.02285323"
                           y3="3.06376"
                           yFract="0.51991386"
                           z3="0.15196"
                           zFract="0.0275472"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67571"
                           xFract="0.28436459"
                           y3="4.62722"
                           yFract="0.78522985"
                           z3="1.29405"
                           zFract="0.23458441"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23405"
                           xFract="0.03971781"
                           y3="3.05301"
                           yFract="0.51808961"
                           z3="2.55313"
                           zFract="0.46282949"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71092"
                           xFract="0.29033965"
                           y3="4.50616"
                           yFract="0.76468621"
                           z3="4.22671"
                           zFract="0.76621482"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16892"
                           xFract="0.5377593"
                           y3="0.24529"
                           yFract="0.04162522"
                           z3="5.40309"
                           zFract="0.97946811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55766"
                           xFract="0.77342566"
                           y3="1.53116"
                           yFract="0.25983475"
                           z3="1.42139"
                           zFract="0.25766851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01282"
                           xFract="0.51126944"
                           y3="0.10547"
                           yFract="0.01789805"
                           z3="2.90908"
                           zFract="0.52735584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.7290"
                           xFract="0.80250171"
                           y3="1.71515"
                           yFract="0.29105748"
                           z3="4.07661"
                           zFract="0.73900481"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.73566"
                           xFract="0.46423595"
                           y3="2.77185"
                           yFract="0.47037732"
                           z3="5.42023"
                           zFract="0.98257524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.16322"
                           xFract="0.70648999"
                           y3="4.21845"
                           yFract="0.71586241"
                           z3="1.33784"
                           zFract="0.24252263"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71721"
                           xFract="0.46110503"
                           y3="2.86765"
                           yFract="0.48663439"
                           z3="2.76486"
                           zFract="0.50121175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34084"
                           xFract="0.73663175"
                           y3="4.22988"
                           yFract="0.71780206"
                           z3="4.17094"
                           zFract="0.75610488"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s13s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.340">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70263"
                           xFract="0.96772475"
                           y3="5.81548"
                           yFract="0.98687516"
                           z3="0.02212"
                           zFract="0.0040099"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28517"
                           xFract="0.21809074"
                           y3="1.23616"
                           yFract="0.20977385"
                           z3="1.42537"
                           zFract="0.25839001"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77744"
                           xFract="0.98041985"
                           y3="5.79869"
                           yFract="0.98402593"
                           z3="2.82184"
                           zFract="0.51154104"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.20049"
                           xFract="0.20372072"
                           y3="1.35618"
                           yFract="0.230141"
                           z3="4.12242"
                           zFract="0.74730921"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13333"
                           xFract="0.02262583"
                           y3="3.0558"
                           yFract="0.51856306"
                           z3="0.15531"
                           zFract="0.02815448"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67499"
                           xFract="0.28424241"
                           y3="4.63434"
                           yFract="0.7864381"
                           z3="1.29248"
                           zFract="0.23429981"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23775"
                           xFract="0.04034569"
                           y3="3.05081"
                           yFract="0.51771627"
                           z3="2.5536"
                           zFract="0.4629147"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70093"
                           xFract="0.28864437"
                           y3="4.5103"
                           yFract="0.76538876"
                           z3="4.22902"
                           zFract="0.76663358"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17579"
                           xFract="0.53892512"
                           y3="0.24334"
                           yFract="0.0412943"
                           z3="5.39423"
                           zFract="0.97786197"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55792"
                           xFract="0.77346978"
                           y3="1.53363"
                           yFract="0.2602539"
                           z3="1.42533"
                           zFract="0.25838276"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01065"
                           xFract="0.5109012"
                           y3="0.10552"
                           yFract="0.01790653"
                           z3="2.91551"
                           zFract="0.52852147"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.73195"
                           xFract="0.80300232"
                           y3="1.7154"
                           yFract="0.2910999"
                           z3="4.0766"
                           zFract="0.739003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.73023"
                           xFract="0.46331449"
                           y3="2.77163"
                           yFract="0.47033999"
                           z3="5.42037"
                           zFract="0.98260061"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.16652"
                           xFract="0.70704999"
                           y3="4.22055"
                           yFract="0.71621878"
                           z3="1.34426"
                           zFract="0.24368645"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71379"
                           xFract="0.46052466"
                           y3="2.87082"
                           yFract="0.48717233"
                           z3="2.76475"
                           zFract="0.50119181"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34298"
                           xFract="0.7369949"
                           y3="4.22394"
                           yFract="0.71679405"
                           z3="4.16763"
                           zFract="0.75550485"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s1s6;s2s4s6s7s8s10s12s13s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.341">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.69615"
                           xFract="0.9666251"
                           y3="5.81517"
                           yFract="0.98682256"
                           z3="0.01784"
                           zFract="0.00323402"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29724"
                           xFract="0.220139"
                           y3="1.23496"
                           yFract="0.20957021"
                           z3="1.41984"
                           zFract="0.25738753"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77728"
                           xFract="0.9803927"
                           y3="5.79204"
                           yFract="0.98289744"
                           z3="2.81654"
                           zFract="0.51058026"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.20106"
                           xFract="0.20381745"
                           y3="1.36079"
                           yFract="0.2309233"
                           z3="4.12746"
                           zFract="0.74822286"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13217"
                           xFract="0.02242898"
                           y3="3.0482"
                           yFract="0.51727336"
                           z3="0.15773"
                           zFract="0.02859318"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67415"
                           xFract="0.28409986"
                           y3="4.64173"
                           yFract="0.78769217"
                           z3="1.29103"
                           zFract="0.23403695"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24096"
                           xFract="0.04089042"
                           y3="3.04991"
                           yFract="0.51756354"
                           z3="2.55538"
                           zFract="0.46323737"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68928"
                           xFract="0.28666739"
                           y3="4.51501"
                           yFract="0.76618804"
                           z3="4.23119"
                           zFract="0.76702695"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18238"
                           xFract="0.54004343"
                           y3="0.24124"
                           yFract="0.04093794"
                           z3="5.38571"
                           zFract="0.97631748"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55729"
                           xFract="0.77336287"
                           y3="1.53667"
                           yFract="0.26076978"
                           z3="1.42956"
                           zFract="0.25914957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.00927"
                           xFract="0.51066702"
                           y3="0.10609"
                           yFract="0.01800326"
                           z3="2.92112"
                           zFract="0.52953845"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.73332"
                           xFract="0.80323481"
                           y3="1.7158"
                           yFract="0.29116778"
                           z3="4.0766"
                           zFract="0.739003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72537"
                           xFract="0.46248976"
                           y3="2.7706"
                           yFract="0.4701652"
                           z3="5.42133"
                           zFract="0.98277464"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.1704"
                           xFract="0.70770842"
                           y3="4.22329"
                           yFract="0.71668375"
                           z3="1.35097"
                           zFract="0.24490283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71099"
                           xFract="0.46004951"
                           y3="2.87314"
                           yFract="0.48756603"
                           z3="2.76452"
                           zFract="0.50115012"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34527"
                           xFract="0.73738351"
                           y3="4.21795"
                           yFract="0.71577756"
                           z3="4.1640"
                           zFract="0.7548468"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s1s3s6;s2s4s6s7s8s10s12s13s14;s3s8s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.342">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.6897"
                           xFract="0.96553055"
                           y3="5.81384"
                           yFract="0.98659686"
                           z3="0.01336"
                           zFract="0.00242189"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31069"
                           xFract="0.22242144"
                           y3="1.23388"
                           yFract="0.20938693"
                           z3="1.41367"
                           zFract="0.25626904"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77658"
                           xFract="0.98027391"
                           y3="5.78364"
                           yFract="0.98147198"
                           z3="2.81082"
                           zFract="0.50954334"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.20291"
                           xFract="0.20413139"
                           y3="1.36553"
                           yFract="0.23172767"
                           z3="4.13293"
                           zFract="0.74921446"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1312"
                           xFract="0.02226437"
                           y3="3.0410"
                           yFract="0.51605153"
                           z3="0.15924"
                           zFract="0.02886691"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6732"
                           xFract="0.28393865"
                           y3="4.64937"
                           yFract="0.78898866"
                           z3="1.28969"
                           zFract="0.23379404"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2437"
                           xFract="0.0413554"
                           y3="3.05031"
                           yFract="0.51763142"
                           z3="2.55845"
                           zFract="0.4637939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67597"
                           xFract="0.28440871"
                           y3="4.52027"
                           yFract="0.76708065"
                           z3="4.23321"
                           zFract="0.76739314"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18867"
                           xFract="0.54111083"
                           y3="0.23895"
                           yFract="0.04054933"
                           z3="5.37759"
                           zFract="0.97484549"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55573"
                           xFract="0.77309814"
                           y3="1.54023"
                           yFract="0.26137391"
                           z3="1.43409"
                           zFract="0.25997076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.00869"
                           xFract="0.51056859"
                           y3="0.10719"
                           yFract="0.01818993"
                           z3="2.92588"
                           zFract="0.53040134"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.73309"
                           xFract="0.80319577"
                           y3="1.71634"
                           yFract="0.29125942"
                           z3="4.07656"
                           zFract="0.73899574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72112"
                           xFract="0.46176855"
                           y3="2.76884"
                           yFract="0.46986653"
                           z3="5.42312"
                           zFract="0.98309913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.17483"
                           xFract="0.70846018"
                           y3="4.22665"
                           yFract="0.71725393"
                           z3="1.35795"
                           zFract="0.24616816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70881"
                           xFract="0.45967956"
                           y3="2.87466"
                           yFract="0.48782397"
                           z3="2.76419"
                           zFract="0.50109029"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34768"
                           xFract="0.73779248"
                           y3="4.21187"
                           yFract="0.7147458"
                           z3="4.16004"
                           zFract="0.75412894"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s1s3s6;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.343">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.68331"
                           xFract="0.96444618"
                           y3="5.81152"
                           yFract="0.98620316"
                           z3="0.00871"
                           zFract="0.00157894"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32544"
                           xFract="0.22492448"
                           y3="1.2329"
                           yFract="0.20922063"
                           z3="1.40688"
                           zFract="0.25503815"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7754"
                           xFract="0.98007367"
                           y3="5.7736"
                           yFract="0.97976821"
                           z3="2.80468"
                           zFract="0.50843029"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.20599"
                           xFract="0.20465406"
                           y3="1.37033"
                           yFract="0.23254222"
                           z3="4.13876"
                           zFract="0.75027131"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1304"
                           xFract="0.02212862"
                           y3="3.03424"
                           yFract="0.51490437"
                           z3="0.15988"
                           zFract="0.02898293"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67215"
                           xFract="0.28376046"
                           y3="4.6572"
                           yFract="0.7903174"
                           z3="1.28843"
                           zFract="0.23356563"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24597"
                           xFract="0.04174061"
                           y3="3.05198"
                           yFract="0.51791482"
                           z3="2.56278"
                           zFract="0.46457884"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66104"
                           xFract="0.28187512"
                           y3="4.52605"
                           yFract="0.76806151"
                           z3="4.23511"
                           zFract="0.76773757"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19467"
                           xFract="0.54212902"
                           y3="0.23648"
                           yFract="0.04013018"
                           z3="5.36991"
                           zFract="0.97345326"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55324"
                           xFract="0.77267559"
                           y3="1.5443"
                           yFract="0.26206458"
                           z3="1.43893"
                           zFract="0.26084815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.00891"
                           xFract="0.51060593"
                           y3="0.1088"
                           yFract="0.01846314"
                           z3="2.92979"
                           zFract="0.53111014"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.73124"
                           xFract="0.80288183"
                           y3="1.7170"
                           yFract="0.29137142"
                           z3="4.07645"
                           zFract="0.7389758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71755"
                           xFract="0.46116272"
                           y3="2.76645"
                           yFract="0.46946095"
                           z3="5.42576"
                           zFract="0.98357771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.1798"
                           xFract="0.70930358"
                           y3="4.23064"
                           yFract="0.71793103"
                           z3="1.36519"
                           zFract="0.24748062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70726"
                           xFract="0.45941653"
                           y3="2.8754"
                           yFract="0.48794955"
                           z3="2.76378"
                           zFract="0.50101597"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35019"
                           xFract="0.73821842"
                           y3="4.2057"
                           yFract="0.71369876"
                           z3="4.15578"
                           zFract="0.75335669"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s1s3s6;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.344">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.67702"
                           xFract="0.96337878"
                           y3="5.80825"
                           yFract="0.98564825"
                           z3="0.00394"
                           zFract="0.00071424"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3414"
                           xFract="0.22763286"
                           y3="1.23203"
                           yFract="0.20907299"
                           z3="1.39952"
                           zFract="0.25370394"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77379"
                           xFract="0.97980045"
                           y3="5.76205"
                           yFract="0.9778082"
                           z3="2.79812"
                           zFract="0.5072411"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.21021"
                           xFract="0.20537018"
                           y3="1.37507"
                           yFract="0.23334659"
                           z3="4.14486"
                           zFract="0.75137712"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1298"
                           xFract="0.0220268"
                           y3="3.02796"
                           yFract="0.51383867"
                           z3="0.15968"
                           zFract="0.02894667"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67102"
                           xFract="0.28356871"
                           y3="4.66518"
                           yFract="0.79167159"
                           z3="1.28726"
                           zFract="0.23335353"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24782"
                           xFract="0.04205455"
                           y3="3.05489"
                           yFract="0.51840864"
                           z3="2.56834"
                           zFract="0.46558675"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64454"
                           xFract="0.2790751"
                           y3="4.53228"
                           yFract="0.76911872"
                           z3="4.23686"
                           zFract="0.76805481"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20036"
                           xFract="0.5430946"
                           y3="0.2338"
                           yFract="0.03967539"
                           z3="5.36274"
                           zFract="0.97215349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54981"
                           xFract="0.77209353"
                           y3="1.54883"
                           yFract="0.26283331"
                           z3="1.44406"
                           zFract="0.26177812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.00993"
                           xFract="0.51077902"
                           y3="0.1109"
                           yFract="0.01881951"
                           z3="2.9328"
                           zFract="0.53165579"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.72781"
                           xFract="0.80229977"
                           y3="1.71773"
                           yFract="0.2914953"
                           z3="4.07621"
                           zFract="0.7389323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71469"
                           xFract="0.46067739"
                           y3="2.76354"
                           yFract="0.46896713"
                           z3="5.42924"
                           zFract="0.98420856"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.18528"
                           xFract="0.71023353"
                           y3="4.23523"
                           yFract="0.71870994"
                           z3="1.37266"
                           zFract="0.24883478"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70632"
                           xFract="0.45925702"
                           y3="2.87541"
                           yFract="0.48795125"
                           z3="2.7633"
                           zFract="0.50092895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35277"
                           xFract="0.73865624"
                           y3="4.19944"
                           yFract="0.71263645"
                           z3="4.15122"
                           zFract="0.75253005"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s1s3s6;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.345">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.67087"
                           xFract="0.96233514"
                           y3="5.80412"
                           yFract="0.98494739"
                           z3="5.51544"
                           zFract="0.99983483"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35841"
                           xFract="0.23051942"
                           y3="1.23127"
                           yFract="0.20894402"
                           z3="1.39165"
                           zFract="0.25227727"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77179"
                           xFract="0.97946106"
                           y3="5.74919"
                           yFract="0.97562588"
                           z3="2.79117"
                           zFract="0.50598121"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.21548"
                           xFract="0.20626449"
                           y3="1.37965"
                           yFract="0.23412381"
                           z3="4.15116"
                           zFract="0.75251918"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12937"
                           xFract="0.02195383"
                           y3="3.0222"
                           yFract="0.51286121"
                           z3="0.1587"
                           zFract="0.02876902"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66984"
                           xFract="0.28336846"
                           y3="4.6732"
                           yFract="0.79303256"
                           z3="1.28614"
                           zFract="0.2331505"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24925"
                           xFract="0.04229722"
                           y3="3.05898"
                           yFract="0.5191027"
                           z3="2.57505"
                           zFract="0.46680314"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62656"
                           xFract="0.27602393"
                           y3="4.5389"
                           yFract="0.77024213"
                           z3="4.23849"
                           zFract="0.76835029"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20572"
                           xFract="0.54400418"
                           y3="0.23088"
                           yFract="0.03917987"
                           z3="5.35613"
                           zFract="0.97095524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54547"
                           xFract="0.77135704"
                           y3="1.55378"
                           yFract="0.26367332"
                           z3="1.44948"
                           zFract="0.26276065"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01176"
                           xFract="0.51108956"
                           y3="0.11345"
                           yFract="0.01925223"
                           z3="2.9349"
                           zFract="0.53203647"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.72284"
                           xFract="0.80145637"
                           y3="1.71849"
                           yFract="0.29162427"
                           z3="4.07581"
                           zFract="0.73885978"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71263"
                           xFract="0.46032781"
                           y3="2.76025"
                           yFract="0.46840883"
                           z3="5.43355"
                           zFract="0.98498988"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19122"
                           xFract="0.71124153"
                           y3="4.2404"
                           yFract="0.71958728"
                           z3="1.38033"
                           zFract="0.25022519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7060"
                           xFract="0.45920271"
                           y3="2.87473"
                           yFract="0.48783585"
                           z3="2.76277"
                           zFract="0.50083288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35538"
                           xFract="0.73909915"
                           y3="4.19309"
                           yFract="0.71155887"
                           z3="4.14639"
                           zFract="0.75165447"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s3s6;s2s4s6s7s8s10s12s13s14;s1s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.346">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.66492"
                           xFract="0.96132544"
                           y3="5.79921"
                           yFract="0.98411418"
                           z3="5.51059"
                           zFract="0.99895563"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37629"
                           xFract="0.23355362"
                           y3="1.23063"
                           yFract="0.20883542"
                           z3="1.38335"
                           zFract="0.25077265"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76947"
                           xFract="0.97906736"
                           y3="5.73523"
                           yFract="0.9732569"
                           z3="2.78385"
                           zFract="0.50465424"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22168"
                           xFract="0.20731662"
                           y3="1.38394"
                           yFract="0.23485181"
                           z3="4.15755"
                           zFract="0.75367755"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12912"
                           xFract="0.0219114"
                           y3="3.01699"
                           yFract="0.51197708"
                           z3="0.15702"
                           zFract="0.02846447"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66863"
                           xFract="0.28316313"
                           y3="4.68117"
                           yFract="0.79438506"
                           z3="1.28508"
                           zFract="0.23295834"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.25029"
                           xFract="0.04247371"
                           y3="3.06417"
                           yFract="0.51998344"
                           z3="2.58284"
                           zFract="0.4682153"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60726"
                           xFract="0.27274876"
                           y3="4.54585"
                           yFract="0.77142153"
                           z3="4.23997"
                           zFract="0.76861859"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2107"
                           xFract="0.54484928"
                           y3="0.22771"
                           yFract="0.03864193"
                           z3="5.35016"
                           zFract="0.969873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54027"
                           xFract="0.77047461"
                           y3="1.55911"
                           yFract="0.26457781"
                           z3="1.45515"
                           zFract="0.2637885"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01436"
                           xFract="0.51153078"
                           y3="0.1164"
                           yFract="0.01975284"
                           z3="2.93606"
                           zFract="0.53224676"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.71641"
                           xFract="0.80036521"
                           y3="1.71923"
                           yFract="0.29174984"
                           z3="4.07521"
                           zFract="0.73875102"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71141"
                           xFract="0.46012078"
                           y3="2.75675"
                           yFract="0.46781488"
                           z3="5.43867"
                           zFract="0.98591802"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19755"
                           xFract="0.71231572"
                           y3="4.24611"
                           yFract="0.72055626"
                           z3="1.38814"
                           zFract="0.25164098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70628"
                           xFract="0.45925023"
                           y3="2.87341"
                           yFract="0.48761185"
                           z3="2.76221"
                           zFract="0.50073136"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35794"
                           xFract="0.73953358"
                           y3="4.18667"
                           yFract="0.71046941"
                           z3="4.14131"
                           zFract="0.75073358"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s3s6;s2s4s6s7s8s10s12s13s14;s1s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.347">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.65923"
                           xFract="0.96035985"
                           y3="5.79363"
                           yFract="0.98316726"
                           z3="5.5058"
                           zFract="0.9980873"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39483"
                           xFract="0.23669982"
                           y3="1.23011"
                           yFract="0.20874717"
                           z3="1.37473"
                           zFract="0.24921002"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76689"
                           xFract="0.97862954"
                           y3="5.72043"
                           yFract="0.97074537"
                           z3="2.77621"
                           zFract="0.50326927"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22864"
                           xFract="0.20849772"
                           y3="1.38782"
                           yFract="0.23551024"
                           z3="4.16389"
                           zFract="0.75482686"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12903"
                           xFract="0.02189613"
                           y3="3.0124"
                           yFract="0.51119817"
                           z3="0.15472"
                           zFract="0.02804753"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66743"
                           xFract="0.28295949"
                           y3="4.68897"
                           yFract="0.7957087"
                           z3="1.28408"
                           zFract="0.23277706"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.25097"
                           xFract="0.0425891"
                           y3="3.07034"
                           yFract="0.52103047"
                           z3="2.59159"
                           zFract="0.46980149"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58685"
                           xFract="0.26928523"
                           y3="4.55303"
                           yFract="0.77263996"
                           z3="4.2413"
                           zFract="0.76885969"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21526"
                           xFract="0.5456231"
                           y3="0.22424"
                           yFract="0.03805307"
                           z3="5.34489"
                           zFract="0.96891766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53428"
                           xFract="0.76945812"
                           y3="1.56475"
                           yFract="0.2655349"
                           z3="1.46102"
                           zFract="0.26485261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01772"
                           xFract="0.51210096"
                           y3="0.1197"
                           yFract="0.02031285"
                           z3="2.93629"
                           zFract="0.53228845"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.70862"
                           xFract="0.79904327"
                           y3="1.71989"
                           yFract="0.29186185"
                           z3="4.07438"
                           zFract="0.73860056"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71111"
                           xFract="0.46006987"
                           y3="2.7532"
                           yFract="0.46721246"
                           z3="5.44456"
                           zFract="0.98698576"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2042"
                           xFract="0.71344421"
                           y3="4.25229"
                           yFract="0.72160499"
                           z3="1.39603"
                           zFract="0.25307127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70713"
                           xFract="0.45939447"
                           y3="2.87154"
                           yFract="0.48729451"
                           z3="2.76164"
                           zFract="0.50062803"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36041"
                           xFract="0.73995273"
                           y3="4.18024"
                           yFract="0.70937825"
                           z3="4.13604"
                           zFract="0.74977823"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s3s6;s2s4s6s7s8s10s12s13s14;s1s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.348">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.65384"
                           xFract="0.95944518"
                           y3="5.78751"
                           yFract="0.98212871"
                           z3="5.50114"
                           zFract="0.99724254"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41373"
                           xFract="0.23990711"
                           y3="1.22973"
                           yFract="0.20868269"
                           z3="1.3659"
                           zFract="0.24760933"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76411"
                           xFract="0.97815778"
                           y3="5.70509"
                           yFract="0.9681422"
                           z3="2.76831"
                           zFract="0.50183716"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23619"
                           xFract="0.20977894"
                           y3="1.39116"
                           yFract="0.23607703"
                           z3="4.17006"
                           zFract="0.75594535"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12908"
                           xFract="0.02190461"
                           y3="3.00844"
                           yFract="0.51052617"
                           z3="0.1519"
                           zFract="0.02753632"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66629"
                           xFract="0.28276603"
                           y3="4.69647"
                           yFract="0.79698144"
                           z3="1.28312"
                           zFract="0.23260303"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.25132"
                           xFract="0.04264849"
                           y3="3.07736"
                           yFract="0.52222175"
                           z3="2.60116"
                           zFract="0.47153634"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56559"
                           xFract="0.26567745"
                           y3="4.56036"
                           yFract="0.77388384"
                           z3="4.24246"
                           zFract="0.76906997"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21938"
                           xFract="0.54632226"
                           y3="0.22045"
                           yFract="0.03740992"
                           z3="5.34039"
                           zFract="0.9681019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52759"
                           xFract="0.76832284"
                           y3="1.57066"
                           yFract="0.26653782"
                           z3="1.46703"
                           zFract="0.2659421"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02177"
                           xFract="0.51278824"
                           y3="0.12325"
                           yFract="0.02091528"
                           z3="2.9356"
                           zFract="0.53216337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.69962"
                           xFract="0.79751598"
                           y3="1.72041"
                           yFract="0.29195009"
                           z3="4.0733"
                           zFract="0.73840477"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71177"
                           xFract="0.46018187"
                           y3="2.74981"
                           yFract="0.46663718"
                           z3="5.45116"
                           zFract="0.9881822"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21107"
                           xFract="0.71461004"
                           y3="4.25886"
                           yFract="0.72271991"
                           z3="1.40391"
                           zFract="0.25449975"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70852"
                           xFract="0.45963035"
                           y3="2.86919"
                           yFract="0.48689572"
                           z3="2.76109"
                           zFract="0.50052833"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3627"
                           xFract="0.74034134"
                           y3="4.17383"
                           yFract="0.70829049"
                           z3="4.13063"
                           zFract="0.74879751"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s3s6;s2s4s6s7s8s10s12s14;s1s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.349">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64883"
                           xFract="0.958595"
                           y3="5.78101"
                           yFract="0.98102567"
                           z3="5.49671"
                           zFract="0.99643947"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43271"
                           xFract="0.24312798"
                           y3="1.22951"
                           yFract="0.20864535"
                           z3="1.35701"
                           zFract="0.24599776"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7612"
                           xFract="0.97766396"
                           y3="5.68956"
                           yFract="0.96550679"
                           z3="2.7602"
                           zFract="0.50036699"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24415"
                           xFract="0.21112973"
                           y3="1.39386"
                           yFract="0.23653522"
                           z3="4.17594"
                           zFract="0.75701128"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12925"
                           xFract="0.02193346"
                           y3="3.00514"
                           yFract="0.50996616"
                           z3="0.14867"
                           zFract="0.02695079"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66524"
                           xFract="0.28258785"
                           y3="4.70351"
                           yFract="0.79817611"
                           z3="1.28221"
                           zFract="0.23243807"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.25139"
                           xFract="0.04266037"
                           y3="3.08505"
                           yFract="0.52352673"
                           z3="2.61138"
                           zFract="0.47338901"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5438"
                           xFract="0.26197973"
                           y3="4.56771"
                           yFract="0.77513112"
                           z3="4.24344"
                           zFract="0.76924763"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22299"
                           xFract="0.54693487"
                           y3="0.21633"
                           yFract="0.03671076"
                           z3="5.33672"
                           zFract="0.96743661"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52034"
                           xFract="0.76709253"
                           y3="1.57675"
                           yFract="0.26757128"
                           z3="1.47312"
                           zFract="0.26704609"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02646"
                           xFract="0.51358412"
                           y3="0.12697"
                           yFract="0.02154655"
                           z3="2.93403"
                           zFract="0.53187876"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6896"
                           xFract="0.79581561"
                           y3="1.72074"
                           yFract="0.29200609"
                           z3="4.07196"
                           zFract="0.73816186"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71344"
                           xFract="0.46046527"
                           y3="2.74676"
                           yFract="0.4661196"
                           z3="5.45836"
                           zFract="0.98948741"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21803"
                           xFract="0.71579114"
                           y3="4.26572"
                           yFract="0.72388403"
                           z3="1.41167"
                           zFract="0.25590648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71039"
                           xFract="0.45994769"
                           y3="2.86645"
                           yFract="0.48643075"
                           z3="2.76059"
                           zFract="0.50043769"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36474"
                           xFract="0.74068753"
                           y3="4.16751"
                           yFract="0.707218"
                           z3="4.12515"
                           zFract="0.7478041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s3s6;s2s4s6s7s8s10s12s14;s1s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.350">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64423"
                           xFract="0.95781439"
                           y3="5.77431"
                           yFract="0.9798887"
                           z3="5.49258"
                           zFract="0.99569079"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45147"
                           xFract="0.24631152"
                           y3="1.22945"
                           yFract="0.20863517"
                           z3="1.34819"
                           zFract="0.24439887"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75822"
                           xFract="0.97715826"
                           y3="5.67417"
                           yFract="0.96289514"
                           z3="2.75197"
                           zFract="0.49887506"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25233"
                           xFract="0.21251786"
                           y3="1.39583"
                           yFract="0.23686952"
                           z3="4.1814"
                           zFract="0.75800106"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12952"
                           xFract="0.02197928"
                           y3="3.00252"
                           yFract="0.50952156"
                           z3="0.14516"
                           zFract="0.0263145"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66434"
                           xFract="0.28243512"
                           y3="4.70995"
                           yFract="0.79926896"
                           z3="1.28136"
                           zFract="0.23228398"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.25122"
                           xFract="0.04263152"
                           y3="3.09321"
                           yFract="0.52491146"
                           z3="2.62207"
                           zFract="0.47532689"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52184"
                           xFract="0.25825316"
                           y3="4.57498"
                           yFract="0.77636483"
                           z3="4.24422"
                           zFract="0.76938902"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22607"
                           xFract="0.54745754"
                           y3="0.21186"
                           yFract="0.03595221"
                           z3="5.33393"
                           zFract="0.96693084"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51267"
                           xFract="0.76579095"
                           y3="1.58295"
                           yFract="0.2686234"
                           z3="1.47918"
                           zFract="0.26814464"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0317"
                           xFract="0.51447334"
                           y3="0.13075"
                           yFract="0.02218801"
                           z3="2.93162"
                           zFract="0.53144188"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.67875"
                           xFract="0.79397439"
                           y3="1.7208"
                           yFract="0.29201627"
                           z3="4.07036"
                           zFract="0.73787181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71613"
                           xFract="0.46092175"
                           y3="2.74426"
                           yFract="0.46569536"
                           z3="5.46607"
                           zFract="0.99088508"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22495"
                           xFract="0.71696545"
                           y3="4.27275"
                           yFract="0.72507701"
                           z3="1.41919"
                           zFract="0.2572697"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71267"
                           xFract="0.4603346"
                           y3="2.86343"
                           yFract="0.48591826"
                           z3="2.76016"
                           zFract="0.50035974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36647"
                           xFract="0.7409811"
                           y3="4.16134"
                           yFract="0.70617096"
                           z3="4.1197"
                           zFract="0.74681613"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s3s6;s2s4s6s7s8s10s12s14;s1s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.351">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64009"
                           xFract="0.95711184"
                           y3="5.76759"
                           yFract="0.97874833"
                           z3="5.48883"
                           zFract="0.99501099"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46968"
                           xFract="0.24940172"
                           y3="1.22956"
                           yFract="0.20865384"
                           z3="1.33959"
                           zFract="0.24283987"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75524"
                           xFract="0.97665256"
                           y3="5.65929"
                           yFract="0.96037004"
                           z3="2.7437"
                           zFract="0.49737588"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26055"
                           xFract="0.21391278"
                           y3="1.39699"
                           yFract="0.23706637"
                           z3="4.18634"
                           zFract="0.75889658"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12987"
                           xFract="0.02203868"
                           y3="3.00056"
                           yFract="0.50918895"
                           z3="0.14148"
                           zFract="0.02564739"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6636"
                           xFract="0.28230955"
                           y3="4.71566"
                           yFract="0.80023794"
                           z3="1.28055"
                           zFract="0.23213715"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.25085"
                           xFract="0.04256874"
                           y3="3.10164"
                           yFract="0.52634202"
                           z3="2.63303"
                           zFract="0.47731371"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50006"
                           xFract="0.25455714"
                           y3="4.58207"
                           yFract="0.77756799"
                           z3="4.24481"
                           zFract="0.76949598"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22858"
                           xFract="0.54788348"
                           y3="0.20703"
                           yFract="0.03513257"
                           z3="5.33201"
                           zFract="0.96658278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50472"
                           xFract="0.76444185"
                           y3="1.58918"
                           yFract="0.26968062"
                           z3="1.48512"
                           zFract="0.26922144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03739"
                           xFract="0.51543892"
                           y3="0.13448"
                           yFract="0.02282098"
                           z3="2.92846"
                           zFract="0.53086904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6673"
                           xFract="0.79203135"
                           y3="1.72057"
                           yFract="0.29197724"
                           z3="4.06854"
                           zFract="0.73754188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71986"
                           xFract="0.46155473"
                           y3="2.74248"
                           yFract="0.46539329"
                           z3="5.47415"
                           zFract="0.99234981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2317"
                           xFract="0.71811091"
                           y3="4.27981"
                           yFract="0.72627508"
                           z3="1.42636"
                           zFract="0.25856947"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71528"
                           xFract="0.46077751"
                           y3="2.86024"
                           yFract="0.48537693"
                           z3="2.75982"
                           zFract="0.5002981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3678"
                           xFract="0.7412068"
                           y3="4.15542"
                           yFract="0.70516635"
                           z3="4.11436"
                           zFract="0.7458481"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s3s6;s2s4s6s7s8s10s12s14;s1s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.352">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63641"
                           xFract="0.95648735"
                           y3="5.76102"
                           yFract="0.97763341"
                           z3="5.48553"
                           zFract="0.99441277"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48707"
                           xFract="0.25235276"
                           y3="1.22982"
                           yFract="0.20869796"
                           z3="1.33135"
                           zFract="0.24134613"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75232"
                           xFract="0.97615704"
                           y3="5.64526"
                           yFract="0.95798917"
                           z3="2.73544"
                           zFract="0.49587851"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26863"
                           xFract="0.21528394"
                           y3="1.3973"
                           yFract="0.23711898"
                           z3="4.19067"
                           zFract="0.75968152"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13026"
                           xFract="0.02210486"
                           y3="2.99924"
                           yFract="0.50896495"
                           z3="0.13776"
                           zFract="0.02497303"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66308"
                           xFract="0.2822213"
                           y3="4.72053"
                           yFract="0.80106437"
                           z3="1.2798"
                           zFract="0.23200119"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.25034"
                           xFract="0.04248219"
                           y3="3.11012"
                           yFract="0.52778106"
                           z3="2.64409"
                           zFract="0.47931866"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47883"
                           xFract="0.25095445"
                           y3="4.58888"
                           yFract="0.77872363"
                           z3="4.24519"
                           zFract="0.76956486"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2305"
                           xFract="0.5482093"
                           y3="0.20183"
                           yFract="0.03425014"
                           z3="5.33098"
                           zFract="0.96639606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49666"
                           xFract="0.76307408"
                           y3="1.59539"
                           yFract="0.27073445"
                           z3="1.49087"
                           zFract="0.2702638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04344"
                           xFract="0.5164656"
                           y3="0.13807"
                           yFract="0.0234302"
                           z3="2.92463"
                           zFract="0.53017474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.65546"
                           xFract="0.79002212"
                           y3="1.7200"
                           yFract="0.29188051"
                           z3="4.06651"
                           zFract="0.73717389"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72461"
                           xFract="0.46236079"
                           y3="2.74157"
                           yFract="0.46523887"
                           z3="5.48247"
                           zFract="0.99385806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23814"
                           xFract="0.71920376"
                           y3="4.28676"
                           yFract="0.72745448"
                           z3="1.43306"
                           zFract="0.25978404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71813"
                           xFract="0.46126115"
                           y3="2.85698"
                           yFract="0.48482371"
                           z3="2.75958"
                           zFract="0.5002546"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36869"
                           xFract="0.74135783"
                           y3="4.14981"
                           yFract="0.70421434"
                           z3="4.10922"
                           zFract="0.74491632"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s3s6;s2s4s6s7s8s10s12s14;s1s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.353">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63319"
                           xFract="0.95594092"
                           y3="5.75478"
                           yFract="0.9765745"
                           z3="5.48274"
                           zFract="0.993907"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50339"
                           xFract="0.25512223"
                           y3="1.23023"
                           yFract="0.20876754"
                           z3="1.3236"
                           zFract="0.23994122"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74952"
                           xFract="0.97568188"
                           y3="5.63242"
                           yFract="0.95581025"
                           z3="2.7273"
                           zFract="0.4944029"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27643"
                           xFract="0.21660758"
                           y3="1.39674"
                           yFract="0.23702395"
                           z3="4.19432"
                           zFract="0.76034319"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13066"
                           xFract="0.02217274"
                           y3="2.99851"
                           yFract="0.50884107"
                           z3="0.13409"
                           zFract="0.02430773"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6628"
                           xFract="0.28217379"
                           y3="4.72447"
                           yFract="0.80173298"
                           z3="1.27911"
                           zFract="0.2318761"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24972"
                           xFract="0.04237698"
                           y3="3.11843"
                           yFract="0.52919125"
                           z3="2.65504"
                           zFract="0.48130366"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4585"
                           xFract="0.24750449"
                           y3="4.59534"
                           yFract="0.77981988"
                           z3="4.24538"
                           zFract="0.76959931"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23182"
                           xFract="0.5484333"
                           y3="0.19626"
                           yFract="0.03330492"
                           z3="5.3308"
                           zFract="0.96636343"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48864"
                           xFract="0.76171311"
                           y3="1.6015"
                           yFract="0.2717713"
                           z3="1.49631"
                           zFract="0.27124996"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04975"
                           xFract="0.51753639"
                           y3="0.1414"
                           yFract="0.02399529"
                           z3="2.92023"
                           zFract="0.52937711"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.64348"
                           xFract="0.78798914"
                           y3="1.71906"
                           yFract="0.291721"
                           z3="4.06433"
                           zFract="0.7367787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.73034"
                           xFract="0.46333316"
                           y3="2.74167"
                           yFract="0.46525584"
                           z3="5.49091"
                           zFract="0.99538805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24414"
                           xFract="0.72022195"
                           y3="4.29347"
                           yFract="0.72859315"
                           z3="1.43918"
                           zFract="0.26089347"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72113"
                           xFract="0.46177024"
                           y3="2.85374"
                           yFract="0.48427389"
                           z3="2.75946"
                           zFract="0.50023284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36907"
                           xFract="0.74142232"
                           y3="4.14458"
                           yFract="0.70332682"
                           z3="4.10435"
                           zFract="0.74403349"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s3s6;s2s4s6s7s8s10s12s14;s1s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.354">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63041"
                           xFract="0.95546916"
                           y3="5.74902"
                           yFract="0.97559704"
                           z3="5.48052"
                           zFract="0.99350456"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51844"
                           xFract="0.25767619"
                           y3="1.23077"
                           yFract="0.20885917"
                           z3="1.31642"
                           zFract="0.23863963"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74688"
                           xFract="0.97523388"
                           y3="5.62102"
                           yFract="0.9538757"
                           z3="2.71932"
                           zFract="0.49295629"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28385"
                           xFract="0.21786674"
                           y3="1.39531"
                           yFract="0.23678128"
                           z3="4.19725"
                           zFract="0.76087434"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13107"
                           xFract="0.02224231"
                           y3="2.99832"
                           yFract="0.50880882"
                           z3="0.13057"
                           zFract="0.02366963"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66277"
                           xFract="0.2821687"
                           y3="4.7274"
                           yFract="0.80223019"
                           z3="1.27849"
                           zFract="0.23176371"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24905"
                           xFract="0.04226328"
                           y3="3.12637"
                           yFract="0.53053865"
                           z3="2.66575"
                           zFract="0.48324516"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43934"
                           xFract="0.24425308"
                           y3="4.60139"
                           yFract="0.78084655"
                           z3="4.24537"
                           zFract="0.76959749"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23254"
                           xFract="0.54855548"
                           y3="0.19032"
                           yFract="0.03229692"
                           z3="5.33143"
                           zFract="0.96647764"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48082"
                           xFract="0.76038607"
                           y3="1.60746"
                           yFract="0.2727827"
                           z3="1.50138"
                           zFract="0.27216904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05621"
                           xFract="0.51863264"
                           y3="0.14439"
                           yFract="0.02450269"
                           z3="2.91536"
                           zFract="0.52849428"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.63155"
                           xFract="0.78596464"
                           y3="1.71774"
                           yFract="0.29149699"
                           z3="4.06203"
                           zFract="0.73636176"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.73701"
                           xFract="0.46446505"
                           y3="2.74286"
                           yFract="0.46545778"
                           z3="5.49934"
                           zFract="0.99691624"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24957"
                           xFract="0.72114341"
                           y3="4.2998"
                           yFract="0.72966734"
                           z3="1.44461"
                           zFract="0.26187782"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72416"
                           xFract="0.46228443"
                           y3="2.85062"
                           yFract="0.48374443"
                           z3="2.75948"
                           zFract="0.50023647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36891"
                           xFract="0.74139517"
                           y3="4.13979"
                           yFract="0.70251397"
                           z3="4.09983"
                           zFract="0.74321411"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s3s6;s2s4s6s7s8s10s12s14;s1s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.355">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62804"
                           xFract="0.95506697"
                           y3="5.74387"
                           yFract="0.97472309"
                           z3="5.4789"
                           zFract="0.99321089"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53206"
                           xFract="0.25998748"
                           y3="1.23144"
                           yFract="0.20897287"
                           z3="1.3099"
                           zFract="0.23745769"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74445"
                           xFract="0.97482152"
                           y3="5.6113"
                           yFract="0.95222623"
                           z3="2.71157"
                           zFract="0.49155138"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2908"
                           xFract="0.21904614"
                           y3="1.39306"
                           yFract="0.23639946"
                           z3="4.19946"
                           zFract="0.76127496"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13144"
                           xFract="0.0223051"
                           y3="2.99859"
                           yFract="0.50885464"
                           z3="0.12725"
                           zFract="0.02306778"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66301"
                           xFract="0.28220942"
                           y3="4.72928"
                           yFract="0.80254923"
                           z3="1.27792"
                           zFract="0.23166038"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24836"
                           xFract="0.04214619"
                           y3="3.13378"
                           yFract="0.53179611"
                           z3="2.67609"
                           zFract="0.48511959"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42161"
                           xFract="0.24124433"
                           y3="4.60699"
                           yFract="0.78179686"
                           z3="4.24517"
                           zFract="0.76956124"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23268"
                           xFract="0.54857924"
                           y3="0.18401"
                           yFract="0.03122612"
                           z3="5.3328"
                           zFract="0.96672599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47331"
                           xFract="0.75911164"
                           y3="1.61324"
                           yFract="0.27376356"
                           z3="1.50599"
                           zFract="0.27300474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06274"
                           xFract="0.51974077"
                           y3="0.14695"
                           yFract="0.02493712"
                           z3="2.91013"
                           zFract="0.52754619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61983"
                           xFract="0.78397578"
                           y3="1.71604"
                           yFract="0.29120851"
                           z3="4.05968"
                           zFract="0.73593575"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74456"
                           xFract="0.46574627"
                           y3="2.74522"
                           yFract="0.46585827"
                           z3="5.50764"
                           zFract="0.99842085"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25434"
                           xFract="0.72195287"
                           y3="4.30563"
                           yFract="0.73065668"
                           z3="1.44929"
                           zFract="0.26272621"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72715"
                           xFract="0.46279182"
                           y3="2.8477"
                           yFract="0.48324892"
                           z3="2.75965"
                           zFract="0.50026729"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36819"
                           xFract="0.74127298"
                           y3="4.13549"
                           yFract="0.70178427"
                           z3="4.09572"
                           zFract="0.74246905"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s3s6;s2s4s6s7s8s10s12s14;s1s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.356">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62603"
                           xFract="0.95472588"
                           y3="5.73942"
                           yFract="0.97396794"
                           z3="5.47792"
                           zFract="0.99303324"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54414"
                           xFract="0.26203743"
                           y3="1.2322"
                           yFract="0.20910184"
                           z3="1.30407"
                           zFract="0.23640083"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74227"
                           xFract="0.97445157"
                           y3="5.60344"
                           yFract="0.9508924"
                           z3="2.70408"
                           zFract="0.4901936"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29725"
                           xFract="0.22014069"
                           y3="1.39001"
                           yFract="0.23588188"
                           z3="4.20094"
                           zFract="0.76154326"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13177"
                           xFract="0.0223611"
                           y3="2.99927"
                           yFract="0.50897004"
                           z3="0.12419"
                           zFract="0.02251307"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66352"
                           xFract="0.28229597"
                           y3="4.73009"
                           yFract="0.80268668"
                           z3="1.27742"
                           zFract="0.23156974"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2477"
                           xFract="0.04203419"
                           y3="3.14051"
                           yFract="0.53293818"
                           z3="2.68596"
                           zFract="0.48690882"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4055"
                           xFract="0.2385105"
                           y3="4.61212"
                           yFract="0.78266741"
                           z3="4.24479"
                           zFract="0.76949235"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23226"
                           xFract="0.54850797"
                           y3="0.17732"
                           yFract="0.03009084"
                           z3="5.33487"
                           zFract="0.96710124"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46626"
                           xFract="0.75791526"
                           y3="1.61881"
                           yFract="0.27470877"
                           z3="1.5101"
                           zFract="0.2737498"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06925"
                           xFract="0.5208455"
                           y3="0.14901"
                           yFract="0.02528669"
                           z3="2.90461"
                           zFract="0.52654553"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60847"
                           xFract="0.78204801"
                           y3="1.71395"
                           yFract="0.29085384"
                           z3="4.05733"
                           zFract="0.73550974"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.75292"
                           xFract="0.46716494"
                           y3="2.74878"
                           yFract="0.46646239"
                           z3="5.51572"
                           zFract="0.99988559"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25836"
                           xFract="0.72263506"
                           y3="4.31087"
                           yFract="0.7315459"
                           z3="1.45314"
                           zFract="0.26342413"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7300"
                           xFract="0.46327546"
                           y3="2.84505"
                           yFract="0.48279922"
                           z3="2.75997"
                           zFract="0.50032529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36688"
                           xFract="0.74105068"
                           y3="4.13171"
                           yFract="0.70114281"
                           z3="4.09205"
                           zFract="0.74180376"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s3s6;s2s4s6s7s8s10s12s14;s1s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.357">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62434"
                           xFract="0.95443909"
                           y3="5.73577"
                           yFract="0.97334854"
                           z3="5.47759"
                           zFract="0.99297341"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55461"
                           xFract="0.26381416"
                           y3="1.23306"
                           yFract="0.20924778"
                           z3="1.29896"
                           zFract="0.2354745"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74038"
                           xFract="0.97413085"
                           y3="5.59758"
                           yFract="0.94989797"
                           z3="2.69688"
                           zFract="0.48888839"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30318"
                           xFract="0.221147"
                           y3="1.38623"
                           yFract="0.23524042"
                           z3="4.20172"
                           zFract="0.76168466"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13204"
                           xFract="0.02240692"
                           y3="3.00029"
                           yFract="0.50914313"
                           z3="0.12141"
                           zFract="0.02200911"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66429"
                           xFract="0.28242664"
                           y3="4.72983"
                           yFract="0.80264256"
                           z3="1.2770"
                           zFract="0.2314936"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24707"
                           xFract="0.04192728"
                           y3="3.14641"
                           yFract="0.5339394"
                           z3="2.6953"
                           zFract="0.48860197"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39116"
                           xFract="0.23607703"
                           y3="4.61679"
                           yFract="0.7834599"
                           z3="4.24423"
                           zFract="0.76939084"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23131"
                           xFract="0.54834675"
                           y3="0.17026"
                           yFract="0.02889278"
                           z3="5.33756"
                           zFract="0.96758888"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45974"
                           xFract="0.75680883"
                           y3="1.62417"
                           yFract="0.27561836"
                           z3="1.51365"
                           zFract="0.27439334"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07568"
                           xFract="0.52193666"
                           y3="0.15052"
                           yFract="0.02554294"
                           z3="2.89888"
                           zFract="0.5255068"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59757"
                           xFract="0.78019831"
                           y3="1.71147"
                           yFract="0.29043299"
                           z3="4.05502"
                           zFract="0.73509099"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76203"
                           xFract="0.46871089"
                           y3="2.75356"
                           yFract="0.46727355"
                           z3="0.00716"
                           zFract="0.00129796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26156"
                           xFract="0.72317809"
                           y3="4.31542"
                           yFract="0.73231802"
                           z3="1.45612"
                           zFract="0.26396434"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73263"
                           xFract="0.46372177"
                           y3="2.84273"
                           yFract="0.48240552"
                           z3="2.76046"
                           zFract="0.50041412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36499"
                           xFract="0.74072995"
                           y3="4.1285"
                           yFract="0.70059808"
                           z3="4.08886"
                           zFract="0.74122548"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s5s6s10;s3s6s13;s2s4s6s7s8s10s12s14;s1s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.358">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62291"
                           xFract="0.95419642"
                           y3="5.73298"
                           yFract="0.97287508"
                           z3="5.47794"
                           zFract="0.99303686"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56342"
                           xFract="0.2653092"
                           y3="1.23401"
                           yFract="0.20940899"
                           z3="1.29459"
                           zFract="0.23468231"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7388"
                           xFract="0.97386272"
                           y3="5.59382"
                           yFract="0.94925991"
                           z3="2.68999"
                           zFract="0.48763937"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30859"
                           xFract="0.22206507"
                           y3="1.38175"
                           yFract="0.23448017"
                           z3="4.20183"
                           zFract="0.7617046"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13225"
                           xFract="0.02244256"
                           y3="3.00157"
                           yFract="0.50936034"
                           z3="0.11894"
                           zFract="0.02156135"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66533"
                           xFract="0.28260312"
                           y3="4.72849"
                           yFract="0.80241516"
                           z3="1.27666"
                           zFract="0.23143197"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2465"
                           xFract="0.04183055"
                           y3="3.1514"
                           yFract="0.53478619"
                           z3="2.70405"
                           zFract="0.49018816"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3787"
                           xFract="0.23396259"
                           y3="4.62099"
                           yFract="0.78417263"
                           z3="4.24351"
                           zFract="0.76926032"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22984"
                           xFract="0.5480973"
                           y3="0.16281"
                           yFract="0.02762853"
                           z3="5.34081"
                           zFract="0.96817804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45386"
                           xFract="0.75581101"
                           y3="1.6293"
                           yFract="0.27648891"
                           z3="1.5166"
                           zFract="0.27492811"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.08197"
                           xFract="0.52300406"
                           y3="0.15142"
                           yFract="0.02569567"
                           z3="2.8930"
                           zFract="0.52444087"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58722"
                           xFract="0.77844193"
                           y3="1.7086"
                           yFract="0.28994596"
                           z3="4.0528"
                           zFract="0.73468855"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77183"
                           xFract="0.47037393"
                           y3="2.75955"
                           yFract="0.46829004"
                           z3="0.01459"
                           zFract="0.00264486"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26389"
                           xFract="0.72357349"
                           y3="4.31922"
                           yFract="0.73296288"
                           z3="1.45821"
                           zFract="0.26434322"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73497"
                           xFract="0.46411886"
                           y3="2.84078"
                           yFract="0.48207461"
                           z3="2.76113"
                           zFract="0.50053558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3625"
                           xFract="0.7403074"
                           y3="4.12588"
                           yFract="0.70015347"
                           z3="4.08617"
                           zFract="0.74073784"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s5s6s10;s3s6s13;s2s4s6s7s8s10s12s14;s1s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.359">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.6217"
                           xFract="0.95399109"
                           y3="5.73111"
                           yFract="0.97255774"
                           z3="5.47898"
                           zFract="0.99322539"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57058"
                           xFract="0.26652424"
                           y3="1.23505"
                           yFract="0.20958548"
                           z3="1.29094"
                           zFract="0.23402064"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73757"
                           xFract="0.97365399"
                           y3="5.59226"
                           yFract="0.94899518"
                           z3="2.68341"
                           zFract="0.48644656"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31349"
                           xFract="0.22289659"
                           y3="1.37664"
                           yFract="0.23361302"
                           z3="4.20131"
                           zFract="0.76161033"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13238"
                           xFract="0.02246462"
                           y3="3.00307"
                           yFract="0.50961489"
                           z3="0.11678"
                           zFract="0.02116979"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6666"
                           xFract="0.28281864"
                           y3="4.72607"
                           yFract="0.80200449"
                           z3="1.27642"
                           zFract="0.23138846"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2460"
                           xFract="0.0417457"
                           y3="3.15537"
                           yFract="0.53545989"
                           z3="2.71217"
                           zFract="0.49166015"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3682"
                           xFract="0.23218077"
                           y3="4.62473"
                           yFract="0.7848073"
                           z3="4.24262"
                           zFract="0.76909898"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22788"
                           xFract="0.54776469"
                           y3="0.15497"
                           yFract="0.02629809"
                           z3="5.34456"
                           zFract="0.96885783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44866"
                           xFract="0.75492858"
                           y3="1.6342"
                           yFract="0.27732043"
                           z3="1.51891"
                           zFract="0.27534687"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.08807"
                           xFract="0.52403922"
                           y3="0.15165"
                           yFract="0.0257347"
                           z3="2.88703"
                           zFract="0.52335864"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57745"
                           xFract="0.77678398"
                           y3="1.70534"
                           yFract="0.28939274"
                           z3="4.05074"
                           zFract="0.73431511"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78226"
                           xFract="0.47214388"
                           y3="2.76677"
                           yFract="0.46951526"
                           z3="0.02162"
                           zFract="0.00391926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26533"
                           xFract="0.72381785"
                           y3="4.32221"
                           yFract="0.73347027"
                           z3="1.45937"
                           zFract="0.2645535"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73696"
                           xFract="0.46445656"
                           y3="2.83925"
                           yFract="0.48181497"
                           z3="2.76197"
                           zFract="0.50068785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35943"
                           xFract="0.73978643"
                           y3="4.12388"
                           yFract="0.69981407"
                           z3="4.08399"
                           zFract="0.74034265"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s5s6s10;s3s6s13;s2s4s6s7s10s12s14;s1s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.360">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62068"
                           xFract="0.953818"
                           y3="5.7302"
                           yFract="0.97240332"
                           z3="5.48073"
                           zFract="0.99354263"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57608"
                           xFract="0.26745758"
                           y3="1.23617"
                           yFract="0.20977554"
                           z3="1.2880"
                           zFract="0.23348768"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7367"
                           xFract="0.97350636"
                           y3="5.59294"
                           yFract="0.94911058"
                           z3="2.67716"
                           zFract="0.48531356"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31793"
                           xFract="0.22365005"
                           y3="1.37094"
                           yFract="0.23264574"
                           z3="4.20019"
                           zFract="0.7614073"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13244"
                           xFract="0.0224748"
                           y3="3.00473"
                           yFract="0.50989659"
                           z3="0.11491"
                           zFract="0.0208308"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6681"
                           xFract="0.28307319"
                           y3="4.72258"
                           yFract="0.80141225"
                           z3="1.27629"
                           zFract="0.2313649"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24557"
                           xFract="0.04167273"
                           y3="3.15827"
                           yFract="0.53595201"
                           z3="2.71964"
                           zFract="0.4930143"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.35971"
                           xFract="0.23074003"
                           y3="4.62804"
                           yFract="0.785369"
                           z3="4.24157"
                           zFract="0.76890863"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22547"
                           xFract="0.54735572"
                           y3="0.14673"
                           yFract="0.02489978"
                           z3="5.34877"
                           zFract="0.96962102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44422"
                           xFract="0.75417512"
                           y3="1.6389"
                           yFract="0.27811801"
                           z3="1.52055"
                           zFract="0.27564417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09393"
                           xFract="0.52503365"
                           y3="0.15119"
                           yFract="0.02565664"
                           z3="2.8810"
                           zFract="0.52226552"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56832"
                           xFract="0.77523464"
                           y3="1.7017"
                           yFract="0.28877504"
                           z3="4.04886"
                           zFract="0.73397431"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.79324"
                           xFract="0.47400716"
                           y3="2.77517"
                           yFract="0.47094072"
                           z3="0.02821"
                           zFract="0.00511389"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26586"
                           xFract="0.72390779"
                           y3="4.32433"
                           yFract="0.73383003"
                           z3="1.45961"
                           zFract="0.26459701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73852"
                           xFract="0.46472129"
                           y3="2.83816"
                           yFract="0.48163"
                           z3="2.76301"
                           zFract="0.50087638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3558"
                           xFract="0.73917043"
                           y3="4.12252"
                           yFract="0.69958328"
                           z3="4.08231"
                           zFract="0.7400381"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s5s6s10;s3s6s13;s2s4s6s7s10s12s14;s1s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.361">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.61982"
                           xFract="0.95367206"
                           y3="5.73029"
                           yFract="0.97241859"
                           z3="5.4832"
                           zFract="0.99399039"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57993"
                           xFract="0.26811092"
                           y3="1.2374"
                           yFract="0.20998427"
                           z3="1.28575"
                           zFract="0.2330798"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73621"
                           xFract="0.9734232"
                           y3="5.59591"
                           yFract="0.94961458"
                           z3="2.67121"
                           zFract="0.48423495"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32193"
                           xFract="0.22432884"
                           y3="1.3647"
                           yFract="0.23158682"
                           z3="4.19853"
                           zFract="0.76110637"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13243"
                           xFract="0.0224731"
                           y3="3.0065"
                           yFract="0.51019695"
                           z3="0.11333"
                           zFract="0.02054438"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66978"
                           xFract="0.28335828"
                           y3="4.71802"
                           yFract="0.80063843"
                           z3="1.2763"
                           zFract="0.23136671"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24519"
                           xFract="0.04160825"
                           y3="3.16003"
                           yFract="0.53625068"
                           z3="2.72646"
                           zFract="0.49425063"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.35328"
                           xFract="0.22964887"
                           y3="4.63092"
                           yFract="0.78585773"
                           z3="4.24035"
                           zFract="0.76868747"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2226"
                           xFract="0.54686868"
                           y3="0.13808"
                           yFract="0.0234319"
                           z3="5.35339"
                           zFract="0.97045853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44059"
                           xFract="0.75355912"
                           y3="1.64338"
                           yFract="0.27887825"
                           z3="1.5215"
                           zFract="0.27581638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09953"
                           xFract="0.52598396"
                           y3="0.14998"
                           yFract="0.0254513"
                           z3="2.87493"
                           zFract="0.52116516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55986"
                           xFract="0.773799"
                           y3="1.69768"
                           yFract="0.28809285"
                           z3="4.04723"
                           zFract="0.73367882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80472"
                           xFract="0.4759553"
                           y3="2.78474"
                           yFract="0.47256473"
                           z3="0.03432"
                           zFract="0.0062215"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26548"
                           xFract="0.72384331"
                           y3="4.32556"
                           yFract="0.73403876"
                           z3="1.45892"
                           zFract="0.26447193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7396"
                           xFract="0.46490456"
                           y3="2.83754"
                           yFract="0.48152478"
                           z3="2.76425"
                           zFract="0.50110117"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35163"
                           xFract="0.73846279"
                           y3="4.12184"
                           yFract="0.69946789"
                           z3="4.08113"
                           zFract="0.73982419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s5s6s10;s3s6s10s13;s2s4s6s7s10s12s14;s1s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.362">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.61909"
                           xFract="0.95354818"
                           y3="5.7314"
                           yFract="0.97260696"
                           z3="5.48641"
                           zFract="0.9945723"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58214"
                           xFract="0.26848595"
                           y3="1.23875"
                           yFract="0.21021336"
                           z3="1.28416"
                           zFract="0.23279156"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73609"
                           xFract="0.97340284"
                           y3="5.60118"
                           yFract="0.95050889"
                           z3="2.66556"
                           zFract="0.48321072"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32553"
                           xFract="0.22493975"
                           y3="1.35795"
                           yFract="0.23044136"
                           z3="4.19636"
                           zFract="0.760713"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13234"
                           xFract="0.02245783"
                           y3="3.00835"
                           yFract="0.51051089"
                           z3="0.11201"
                           zFract="0.02030509"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67163"
                           xFract="0.28367222"
                           y3="4.71239"
                           yFract="0.79968303"
                           z3="1.27646"
                           zFract="0.23139571"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24486"
                           xFract="0.04155225"
                           y3="3.16064"
                           yFract="0.5363542"
                           z3="2.73261"
                           zFract="0.49536549"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34892"
                           xFract="0.22890899"
                           y3="4.63341"
                           yFract="0.78628028"
                           z3="4.23898"
                           zFract="0.76843912"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21928"
                           xFract="0.54630529"
                           y3="0.12903"
                           yFract="0.02189613"
                           z3="5.3584"
                           zFract="0.97136674"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43781"
                           xFract="0.75308736"
                           y3="1.64766"
                           yFract="0.27960456"
                           z3="1.52172"
                           zFract="0.27585626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10484"
                           xFract="0.52688505"
                           y3="0.14799"
                           yFract="0.0251136"
                           z3="2.86886"
                           zFract="0.52006479"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55208"
                           xFract="0.77247874"
                           y3="1.69327"
                           yFract="0.28734449"
                           z3="4.04589"
                           zFract="0.73343591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.81663"
                           xFract="0.4779764"
                           y3="2.79544"
                           yFract="0.4743805"
                           z3="0.03992"
                           zFract="0.00723667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26422"
                           xFract="0.72362949"
                           y3="4.32585"
                           yFract="0.73408797"
                           z3="1.45732"
                           zFract="0.26418188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74016"
                           xFract="0.4649996"
                           y3="2.83741"
                           yFract="0.48150272"
                           z3="2.7657"
                           zFract="0.50136402"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34695"
                           xFract="0.7376686"
                           y3="4.12187"
                           yFract="0.69947298"
                           z3="4.08044"
                           zFract="0.73969911"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s6s10s13;s2s4s6s7s10s12s14;s1s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.363">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.61849"
                           xFract="0.95344636"
                           y3="5.73356"
                           yFract="0.9729735"
                           z3="5.49034"
                           zFract="0.99528472"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58272"
                           xFract="0.26858437"
                           y3="1.24024"
                           yFract="0.21046621"
                           z3="1.28319"
                           zFract="0.23261572"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73636"
                           xFract="0.97344866"
                           y3="5.60876"
                           yFract="0.9517952"
                           z3="2.6602"
                           zFract="0.48223906"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32877"
                           xFract="0.22548957"
                           y3="1.35072"
                           yFract="0.22921444"
                           z3="4.19371"
                           zFract="0.76023261"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13217"
                           xFract="0.02242898"
                           y3="3.01023"
                           yFract="0.51082993"
                           z3="0.11094"
                           zFract="0.02011112"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6736"
                           xFract="0.28400653"
                           y3="4.7057"
                           yFract="0.79854775"
                           z3="1.27683"
                           zFract="0.23146279"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24455"
                           xFract="0.04149964"
                           y3="3.16005"
                           yFract="0.53625408"
                           z3="2.73809"
                           zFract="0.4963589"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34666"
                           xFract="0.22852547"
                           y3="4.63551"
                           yFract="0.78663665"
                           z3="4.23744"
                           zFract="0.76815995"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21552"
                           xFract="0.54566722"
                           y3="0.11958"
                           yFract="0.02029248"
                           z3="5.36375"
                           zFract="0.97233658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43591"
                           xFract="0.75276493"
                           y3="1.65173"
                           yFract="0.28029523"
                           z3="1.5212"
                           zFract="0.275762"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10983"
                           xFract="0.52773184"
                           y3="0.1452"
                           yFract="0.02464015"
                           z3="2.86279"
                           zFract="0.51896443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54501"
                           xFract="0.77127898"
                           y3="1.68848"
                           yFract="0.28653163"
                           z3="4.04488"
                           zFract="0.73325282"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8289"
                           xFract="0.48005859"
                           y3="2.80719"
                           yFract="0.47637445"
                           z3="0.0450"
                           zFract="0.00815757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26213"
                           xFract="0.72327482"
                           y3="4.3252"
                           yFract="0.73397767"
                           z3="1.45484"
                           zFract="0.26373231"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74015"
                           xFract="0.4649979"
                           y3="2.83777"
                           yFract="0.48156381"
                           z3="2.76737"
                           zFract="0.50166676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34182"
                           xFract="0.73679805"
                           y3="4.12265"
                           yFract="0.69960534"
                           z3="4.08022"
                           zFract="0.73965923"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s6s10s13;s2s4s6s7s10s12s14;s1s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.364">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.61802"
                           xFract="0.9533666"
                           y3="5.7368"
                           yFract="0.97352333"
                           z3="5.49502"
                           zFract="0.99613311"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58169"
                           xFract="0.26840959"
                           y3="1.24191"
                           yFract="0.21074961"
                           z3="1.28282"
                           zFract="0.23254865"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73702"
                           xFract="0.97356066"
                           y3="5.61863"
                           yFract="0.95347012"
                           z3="2.65511"
                           zFract="0.48131635"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33167"
                           xFract="0.2259817"
                           y3="1.34307"
                           yFract="0.22791626"
                           z3="4.19062"
                           zFract="0.75967246"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13194"
                           xFract="0.02238995"
                           y3="3.01213"
                           yFract="0.51115235"
                           z3="0.11007"
                           zFract="0.01995341"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67563"
                           xFract="0.28435101"
                           y3="4.69794"
                           yFract="0.79723089"
                           z3="1.27742"
                           zFract="0.23156974"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24421"
                           xFract="0.04144194"
                           y3="3.15825"
                           yFract="0.53594862"
                           z3="2.74291"
                           zFract="0.49723267"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34651"
                           xFract="0.22850002"
                           y3="4.63724"
                           yFract="0.78693022"
                           z3="4.23574"
                           zFract="0.76785178"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21132"
                           xFract="0.54495449"
                           y3="0.10973"
                           yFract="0.01862096"
                           z3="5.36944"
                           zFract="0.97336806"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43493"
                           xFract="0.75259863"
                           y3="1.65562"
                           yFract="0.28095536"
                           z3="1.51992"
                           zFract="0.27552996"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11447"
                           xFract="0.52851924"
                           y3="0.14156"
                           yFract="0.02402244"
                           z3="2.85673"
                           zFract="0.51786588"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53865"
                           xFract="0.7701997"
                           y3="1.68331"
                           yFract="0.28565429"
                           z3="4.04425"
                           zFract="0.73313861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84142"
                           xFract="0.48218321"
                           y3="2.81994"
                           yFract="0.4785381"
                           z3="0.04951"
                           zFract="0.00897514"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25926"
                           xFract="0.72278778"
                           y3="4.3236"
                           yFract="0.73370615"
                           z3="1.45152"
                           zFract="0.26313046"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73953"
                           xFract="0.46489269"
                           y3="2.83862"
                           yFract="0.48170806"
                           z3="2.76928"
                           zFract="0.502013"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33629"
                           xFract="0.73585962"
                           y3="4.12423"
                           yFract="0.69987347"
                           z3="4.08044"
                           zFract="0.73969911"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s6s10s13;s2s4s6s7s10s12s14;s1s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.365">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.61771"
                           xFract="0.95331399"
                           y3="5.7411"
                           yFract="0.97425303"
                           z3="5.50043"
                           zFract="0.99711383"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57905"
                           xFract="0.26796158"
                           y3="1.24378"
                           yFract="0.21106694"
                           z3="1.28302"
                           zFract="0.2325849"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73805"
                           xFract="0.97373545"
                           y3="5.63076"
                           yFract="0.95552855"
                           z3="2.65029"
                           zFract="0.48044259"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33429"
                           xFract="0.22642631"
                           y3="1.33504"
                           yFract="0.22655358"
                           z3="4.18713"
                           zFract="0.75903979"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13165"
                           xFract="0.02234074"
                           y3="3.01402"
                           yFract="0.51147308"
                           z3="0.10937"
                           zFract="0.01982651"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67766"
                           xFract="0.2846955"
                           y3="4.68914"
                           yFract="0.79573755"
                           z3="1.27828"
                           zFract="0.23172564"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24383"
                           xFract="0.04137746"
                           y3="3.15525"
                           yFract="0.53543953"
                           z3="2.74707"
                           zFract="0.49798679"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34846"
                           xFract="0.22883093"
                           y3="4.63861"
                           yFract="0.78716271"
                           z3="4.23384"
                           zFract="0.76750734"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20669"
                           xFract="0.54416879"
                           y3="0.09953"
                           yFract="0.01689004"
                           z3="5.37543"
                           zFract="0.97445393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43489"
                           xFract="0.75259184"
                           y3="1.6593"
                           yFract="0.28157985"
                           z3="1.51786"
                           zFract="0.27515652"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11874"
                           xFract="0.52924385"
                           y3="0.13706"
                           yFract="0.0232588"
                           z3="2.85067"
                           zFract="0.51676732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53303"
                           xFract="0.769246"
                           y3="1.67776"
                           yFract="0.28471247"
                           z3="4.04405"
                           zFract="0.73310236"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85411"
                           xFract="0.48433668"
                           y3="2.83356"
                           yFract="0.48084939"
                           z3="0.05342"
                           zFract="0.00968394"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25572"
                           xFract="0.72218705"
                           y3="4.32107"
                           yFract="0.73327682"
                           z3="1.44743"
                           zFract="0.26238903"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73827"
                           xFract="0.46467887"
                           y3="2.83997"
                           yFract="0.48193715"
                           z3="2.77143"
                           zFract="0.50240276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33044"
                           xFract="0.73486689"
                           y3="4.12664"
                           yFract="0.70028244"
                           z3="4.08106"
                           zFract="0.7398115"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s6s10s13;s2s4s6s7s10s12s14;s1s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.366">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.61757"
                           xFract="0.95329024"
                           y3="5.74646"
                           yFract="0.97516261"
                           z3="5.50656"
                           zFract="0.99822507"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57485"
                           xFract="0.26724885"
                           y3="1.24588"
                           yFract="0.21142331"
                           z3="1.28376"
                           zFract="0.23271905"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73945"
                           xFract="0.97397303"
                           y3="5.64507"
                           yFract="0.95795693"
                           z3="2.64573"
                           zFract="0.47961595"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33663"
                           xFract="0.2268234"
                           y3="1.32668"
                           yFract="0.22513491"
                           z3="4.18328"
                           zFract="0.75834187"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13129"
                           xFract="0.02227965"
                           y3="3.01587"
                           yFract="0.51178702"
                           z3="0.10881"
                           zFract="0.019725"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67962"
                           xFract="0.28502811"
                           y3="4.67932"
                           yFract="0.79407111"
                           z3="1.27946"
                           zFract="0.23193955"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24334"
                           xFract="0.0412943"
                           y3="3.15106"
                           yFract="0.53472849"
                           z3="2.75057"
                           zFract="0.49862127"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3525"
                           xFract="0.22951651"
                           y3="4.63963"
                           yFract="0.7873358"
                           z3="4.23175"
                           zFract="0.76712847"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20162"
                           xFract="0.54330842"
                           y3="0.08901"
                           yFract="0.01510482"
                           z3="5.38171"
                           zFract="0.97559236"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4358"
                           xFract="0.75274626"
                           y3="1.66278"
                           yFract="0.28217039"
                           z3="1.51501"
                           zFract="0.27463988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12259"
                           xFract="0.52989719"
                           y3="0.13169"
                           yFract="0.02234753"
                           z3="2.84462"
                           zFract="0.51567058"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52815"
                           xFract="0.76841787"
                           y3="1.67185"
                           yFract="0.28370955"
                           z3="4.04431"
                           zFract="0.73314949"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.86682"
                           xFract="0.48649354"
                           y3="2.84795"
                           yFract="0.48329134"
                           z3="0.0567"
                           zFract="0.01027853"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25164"
                           xFract="0.72149469"
                           y3="4.31762"
                           yFract="0.73269136"
                           z3="1.44266"
                           zFract="0.26152432"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73635"
                           xFract="0.46435305"
                           y3="2.84178"
                           yFract="0.4822443"
                           z3="2.77383"
                           zFract="0.50283783"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32435"
                           xFract="0.73383343"
                           y3="4.12993"
                           yFract="0.70084075"
                           z3="4.08205"
                           zFract="0.73999097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s6s10s13;s2s4s6s7s10s12s14;s1s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.367">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.61765"
                           xFract="0.95330381"
                           y3="5.75286"
                           yFract="0.97624868"
                           z3="5.51338"
                           zFract="0.9994614"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5691"
                           xFract="0.26627309"
                           y3="1.24824"
                           yFract="0.2118238"
                           z3="1.28499"
                           zFract="0.23294202"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7412"
                           xFract="0.97427"
                           y3="5.66144"
                           yFract="0.96073489"
                           z3="2.64143"
                           zFract="0.47883645"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33874"
                           xFract="0.22718146"
                           y3="1.31805"
                           yFract="0.22367041"
                           z3="4.1791"
                           zFract="0.75758412"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13089"
                           xFract="0.02221177"
                           y3="3.01766"
                           yFract="0.51209078"
                           z3="0.10832"
                           zFract="0.01963617"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68141"
                           xFract="0.28533187"
                           y3="4.66853"
                           yFract="0.79224007"
                           z3="1.28101"
                           zFract="0.23222053"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24269"
                           xFract="0.041184"
                           y3="3.14571"
                           yFract="0.53382061"
                           z3="2.75343"
                           zFract="0.49913973"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.35857"
                           xFract="0.23054657"
                           y3="4.64029"
                           yFract="0.7874478"
                           z3="4.22945"
                           zFract="0.76671153"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19613"
                           xFract="0.54237678"
                           y3="0.07826"
                           yFract="0.01328056"
                           z3="5.38824"
                           zFract="0.97677611"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43767"
                           xFract="0.7530636"
                           y3="1.66604"
                           yFract="0.28272361"
                           z3="1.51138"
                           zFract="0.27398183"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12601"
                           xFract="0.53047756"
                           y3="0.12548"
                           yFract="0.0212937"
                           z3="2.83857"
                           zFract="0.51457384"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5240"
                           xFract="0.76771363"
                           y3="1.6656"
                           yFract="0.28264894"
                           z3="4.04507"
                           zFract="0.73328726"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87943"
                           xFract="0.48863343"
                           y3="2.86293"
                           yFract="0.48583342"
                           z3="0.0593"
                           zFract="0.01074986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24715"
                           xFract="0.72073274"
                           y3="4.31331"
                           yFract="0.73195996"
                           z3="1.43731"
                           zFract="0.26055448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73378"
                           xFract="0.46391692"
                           y3="2.84404"
                           yFract="0.48262782"
                           z3="2.77649"
                           zFract="0.50332003"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31815"
                           xFract="0.7327813"
                           y3="4.13413"
                           yFract="0.70155348"
                           z3="4.08334"
                           zFract="0.74022482"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s6s10s13;s2s4s6s7s8s10s12s14;s1s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.368">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.61799"
                           xFract="0.95336151"
                           y3="5.76024"
                           yFract="0.97750105"
                           z3="0.00448"
                           zFract="0.00081213"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56188"
                           xFract="0.26504787"
                           y3="1.25089"
                           yFract="0.2122735"
                           z3="1.28668"
                           zFract="0.23324839"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74327"
                           xFract="0.97462127"
                           y3="5.67972"
                           yFract="0.96383697"
                           z3="2.63741"
                           zFract="0.47810771"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34064"
                           xFract="0.22750389"
                           y3="1.30924"
                           yFract="0.22217537"
                           z3="4.17466"
                           zFract="0.75677924"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13045"
                           xFract="0.0221371"
                           y3="3.01939"
                           yFract="0.51238436"
                           z3="0.10785"
                           zFract="0.01955097"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68293"
                           xFract="0.28558981"
                           y3="4.65684"
                           yFract="0.7902563"
                           z3="1.28298"
                           zFract="0.23257765"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24184"
                           xFract="0.04103976"
                           y3="3.13926"
                           yFract="0.53272606"
                           z3="2.75567"
                           zFract="0.49954579"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36658"
                           xFract="0.23190585"
                           y3="4.6406"
                           yFract="0.78750041"
                           z3="4.22693"
                           zFract="0.76625471"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19024"
                           xFract="0.54137726"
                           y3="0.06736"
                           yFract="0.01143086"
                           z3="5.39498"
                           zFract="0.97799793"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44045"
                           xFract="0.75353536"
                           y3="1.66908"
                           yFract="0.28323949"
                           z3="1.5070"
                           zFract="0.27318783"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12895"
                           xFract="0.53097647"
                           y3="0.11845"
                           yFract="0.02010072"
                           z3="2.83252"
                           zFract="0.5134771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5206"
                           xFract="0.76713665"
                           y3="1.65906"
                           yFract="0.28153912"
                           z3="4.04636"
                           zFract="0.73352111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89173"
                           xFract="0.49072072"
                           y3="2.87827"
                           yFract="0.48843658"
                           z3="0.06115"
                           zFract="0.01108523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24247"
                           xFract="0.71993856"
                           y3="4.30822"
                           yFract="0.7310962"
                           z3="1.43153"
                           zFract="0.25950669"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73058"
                           xFract="0.46337389"
                           y3="2.8467"
                           yFract="0.48307922"
                           z3="2.77941"
                           zFract="0.50384936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31198"
                           xFract="0.73173426"
                           y3="4.13927"
                           yFract="0.70242572"
                           z3="4.08485"
                           zFract="0.74049855"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s1s3s6s10s13;s2s4s6s7s8s10s12s14;s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.369">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.61864"
                           xFract="0.95347181"
                           y3="5.76851"
                           yFract="0.97890445"
                           z3="0.01251"
                           zFract="0.0022678"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55328"
                           xFract="0.26358847"
                           y3="1.25383"
                           yFract="0.21277241"
                           z3="1.28879"
                           zFract="0.23363089"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74563"
                           xFract="0.97502176"
                           y3="5.69966"
                           yFract="0.96722074"
                           z3="2.63369"
                           zFract="0.47743335"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34235"
                           xFract="0.22779407"
                           y3="1.30033"
                           yFract="0.22066336"
                           z3="4.1700"
                           zFract="0.75593448"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12999"
                           xFract="0.02205904"
                           y3="3.02104"
                           yFract="0.51266436"
                           z3="0.10734"
                           zFract="0.01945851"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68406"
                           xFract="0.28578157"
                           y3="4.64436"
                           yFract="0.78813847"
                           z3="1.28541"
                           zFract="0.23301816"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24073"
                           xFract="0.04085139"
                           y3="3.13179"
                           yFract="0.53145841"
                           z3="2.7573"
                           zFract="0.49984128"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37642"
                           xFract="0.23357568"
                           y3="4.64055"
                           yFract="0.78749192"
                           z3="4.22418"
                           zFract="0.76575619"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18398"
                           xFract="0.54031495"
                           y3="0.05646"
                           yFract="0.00958115"
                           z3="5.4019"
                           zFract="0.97925239"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44409"
                           xFract="0.75415306"
                           y3="1.67186"
                           yFract="0.28371125"
                           z3="1.50189"
                           zFract="0.27226149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13138"
                           xFract="0.53138884"
                           y3="0.11067"
                           yFract="0.01878047"
                           z3="2.82648"
                           zFract="0.51238218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51793"
                           xFract="0.76668356"
                           y3="1.65228"
                           yFract="0.28038857"
                           z3="4.0482"
                           zFract="0.73385466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90353"
                           xFract="0.49272315"
                           y3="2.89373"
                           yFract="0.49106011"
                           z3="0.06219"
                           zFract="0.01127376"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2378"
                           xFract="0.71914607"
                           y3="4.30244"
                           yFract="0.73011534"
                           z3="1.42549"
                           zFract="0.25841176"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72678"
                           xFract="0.46272904"
                           y3="2.8497"
                           yFract="0.48358831"
                           z3="2.78257"
                           zFract="0.50442221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30599"
                           xFract="0.73071777"
                           y3="4.14536"
                           yFract="0.70345919"
                           z3="4.08652"
                           zFract="0.74080129"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s1s3s6s10s13;s2s4s6s7s8s10s12s14;s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.370">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.61964"
                           xFract="0.95364151"
                           y3="5.77756"
                           yFract="0.98044022"
                           z3="0.0210"
                           zFract="0.00380686"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54341"
                           xFract="0.26191355"
                           y3="1.25709"
                           yFract="0.21332562"
                           z3="1.29126"
                           zFract="0.23407865"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74825"
                           xFract="0.97546637"
                           y3="5.72098"
                           yFract="0.9708387"
                           z3="2.63031"
                           zFract="0.47682063"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3439"
                           xFract="0.2280571"
                           y3="1.29143"
                           yFract="0.21915305"
                           z3="4.16521"
                           zFract="0.75506615"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12952"
                           xFract="0.02197928"
                           y3="3.0226"
                           yFract="0.51292909"
                           z3="0.10671"
                           zFract="0.01934431"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68469"
                           xFract="0.28588848"
                           y3="4.63125"
                           yFract="0.78591373"
                           z3="1.28833"
                           zFract="0.2335475"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2393"
                           xFract="0.04060872"
                           y3="3.12343"
                           yFract="0.53003974"
                           z3="2.75836"
                           zFract="0.50003344"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3879"
                           xFract="0.23552382"
                           y3="4.64013"
                           yFract="0.78742065"
                           z3="4.2212"
                           zFract="0.76521598"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17739"
                           xFract="0.53919664"
                           y3="0.04571"
                           yFract="0.00775689"
                           z3="5.40895"
                           zFract="0.98053041"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44851"
                           xFract="0.75490313"
                           y3="1.67436"
                           yFract="0.2841355"
                           z3="1.49613"
                           zFract="0.27121733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13328"
                           xFract="0.53171126"
                           y3="0.10225"
                           yFract="0.01735162"
                           z3="2.82046"
                           zFract="0.51129088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51596"
                           xFract="0.76634925"
                           y3="1.64532"
                           yFract="0.27920747"
                           z3="4.05058"
                           zFract="0.73428611"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91461"
                           xFract="0.49460341"
                           y3="2.90899"
                           yFract="0.4936497"
                           z3="0.06234"
                           zFract="0.01130095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23338"
                           xFract="0.718396"
                           y3="4.29613"
                           yFract="0.72904455"
                           z3="1.41939"
                           zFract="0.25730596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72248"
                           xFract="0.46199934"
                           y3="2.85296"
                           yFract="0.48414153"
                           z3="2.78597"
                           zFract="0.50503856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30036"
                           xFract="0.72976237"
                           y3="4.15238"
                           yFract="0.70465047"
                           z3="4.08825"
                           zFract="0.7411149"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s1s3s6s10s13;s2s4s6s7s8s10s12s14;s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.371">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62103"
                           xFract="0.95387739"
                           y3="5.78724"
                           yFract="0.98208289"
                           z3="0.02984"
                           zFract="0.00540937"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53245"
                           xFract="0.26005366"
                           y3="1.26065"
                           yFract="0.21392975"
                           z3="1.29404"
                           zFract="0.2345826"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75108"
                           xFract="0.97594661"
                           y3="5.74335"
                           yFract="0.97463485"
                           z3="2.6273"
                           zFract="0.47627498"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34531"
                           xFract="0.22829638"
                           y3="1.28266"
                           yFract="0.2176648"
                           z3="4.16036"
                           zFract="0.75418695"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12906"
                           xFract="0.02190122"
                           y3="3.02408"
                           yFract="0.51318024"
                           z3="0.1059"
                           zFract="0.01919747"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68469"
                           xFract="0.28588848"
                           y3="4.61767"
                           yFract="0.78360923"
                           z3="1.29179"
                           zFract="0.23417472"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23752"
                           xFract="0.04030666"
                           y3="3.11429"
                           yFract="0.5284887"
                           z3="2.7589"
                           zFract="0.50013133"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4008"
                           xFract="0.23771292"
                           y3="4.63934"
                           yFract="0.78728659"
                           z3="4.21799"
                           zFract="0.76463407"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17053"
                           xFract="0.53803251"
                           y3="0.0353"
                           yFract="0.00599034"
                           z3="5.41608"
                           zFract="0.98182293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45359"
                           xFract="0.75576519"
                           y3="1.67658"
                           yFract="0.28451223"
                           z3="1.48979"
                           zFract="0.27006802"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13464"
                           xFract="0.53194205"
                           y3="0.09331"
                           yFract="0.01583452"
                           z3="2.81447"
                           zFract="0.51020501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51466"
                           xFract="0.76612865"
                           y3="1.63828"
                           yFract="0.27801279"
                           z3="4.0535"
                           zFract="0.73481544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92471"
                           xFract="0.49631736"
                           y3="2.92371"
                           yFract="0.49614766"
                           z3="0.06155"
                           zFract="0.01115774"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22947"
                           xFract="0.71773248"
                           y3="4.28945"
                           yFract="0.72791097"
                           z3="1.41345"
                           zFract="0.25622916"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71775"
                           xFract="0.46119666"
                           y3="2.8564"
                           yFract="0.48472529"
                           z3="2.78957"
                           zFract="0.50569116"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.29529"
                           xFract="0.728902"
                           y3="4.16029"
                           yFract="0.70599278"
                           z3="4.08993"
                           zFract="0.74141945"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s1s3s6s10s13;s2s4s6s7s8s10s12s14;s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.372">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62283"
                           xFract="0.95418285"
                           y3="5.79737"
                           yFract="0.98380193"
                           z3="0.03889"
                           zFract="0.00704995"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52062"
                           xFract="0.25804613"
                           y3="1.2645"
                           yFract="0.21458309"
                           z3="1.29706"
                           zFract="0.23513007"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75408"
                           xFract="0.97645571"
                           y3="5.76637"
                           yFract="0.9785413"
                           z3="2.62471"
                           zFract="0.47580546"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3466"
                           xFract="0.22851529"
                           y3="1.27414"
                           yFract="0.21621897"
                           z3="4.15554"
                           zFract="0.75331318"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12863"
                           xFract="0.02182825"
                           y3="3.02547"
                           yFract="0.51341612"
                           z3="0.10483"
                           zFract="0.0190035"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68394"
                           xFract="0.2857612"
                           y3="4.60383"
                           yFract="0.78126061"
                           z3="1.29578"
                           zFract="0.23489803"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23537"
                           xFract="0.03994181"
                           y3="3.10455"
                           yFract="0.52683584"
                           z3="2.75897"
                           zFract="0.50014402"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41485"
                           xFract="0.24009718"
                           y3="4.63816"
                           yFract="0.78708635"
                           z3="4.21456"
                           zFract="0.76401228"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16346"
                           xFract="0.53683275"
                           y3="0.02541"
                           yFract="0.00431203"
                           z3="5.42323"
                           zFract="0.98311907"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45917"
                           xFract="0.75671211"
                           y3="1.6785"
                           yFract="0.28483805"
                           z3="1.48297"
                           zFract="0.26883169"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13545"
                           xFract="0.53207951"
                           y3="0.08401"
                           yFract="0.01425633"
                           z3="2.80854"
                           zFract="0.50913003"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51397"
                           xFract="0.76601156"
                           y3="1.63124"
                           yFract="0.27681812"
                           z3="4.05692"
                           zFract="0.73543542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9336"
                           xFract="0.49782597"
                           y3="2.93752"
                           yFract="0.49849119"
                           z3="0.05976"
                           zFract="0.01083325"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22631"
                           xFract="0.71719624"
                           y3="4.28258"
                           yFract="0.72674514"
                           z3="1.40789"
                           zFract="0.25522124"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71272"
                           xFract="0.46034308"
                           y3="2.8599"
                           yFract="0.48531923"
                           z3="2.79337"
                           zFract="0.50638002"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.29097"
                           xFract="0.72816891"
                           y3="4.16903"
                           yFract="0.70747594"
                           z3="4.09145"
                           zFract="0.74169499"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s1s3s6s10s13;s2s4s6s7s8s10s12s14;s3s12s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.373">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62506"
                           xFract="0.95456127"
                           y3="5.80777"
                           yFract="0.98556679"
                           z3="0.0480"
                           zFract="0.0087014"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50815"
                           xFract="0.25593"
                           y3="1.26864"
                           yFract="0.21528564"
                           z3="1.30026"
                           zFract="0.23571016"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75717"
                           xFract="0.97698007"
                           y3="5.78964"
                           yFract="0.98249017"
                           z3="2.62258"
                           zFract="0.47541934"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34782"
                           xFract="0.22872232"
                           y3="1.2660"
                           yFract="0.21483763"
                           z3="4.15085"
                           zFract="0.75246298"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12824"
                           xFract="0.02176207"
                           y3="3.02679"
                           yFract="0.51364012"
                           z3="0.10344"
                           zFract="0.01875153"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68236"
                           xFract="0.28549308"
                           y3="4.58994"
                           yFract="0.77890351"
                           z3="1.3003"
                           zFract="0.23571741"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23281"
                           xFract="0.03950738"
                           y3="3.09437"
                           yFract="0.52510831"
                           z3="2.75864"
                           zFract="0.50008419"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42975"
                           xFract="0.24262568"
                           y3="4.63659"
                           yFract="0.78681992"
                           z3="4.21091"
                           zFract="0.76335061"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15629"
                           xFract="0.53561601"
                           y3="0.01625"
                           yFract="0.00275759"
                           z3="5.43037"
                           zFract="0.98441341"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46507"
                           xFract="0.75771332"
                           y3="1.6801"
                           yFract="0.28510956"
                           z3="1.47578"
                           zFract="0.26752829"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13573"
                           xFract="0.53212702"
                           y3="0.07452"
                           yFract="0.01264589"
                           z3="2.80266"
                           zFract="0.50806411"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51383"
                           xFract="0.7659878"
                           y3="1.6243"
                           yFract="0.27564042"
                           z3="4.0608"
                           zFract="0.73613878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94106"
                           xFract="0.49909192"
                           y3="2.95009"
                           yFract="0.50062429"
                           z3="0.05692"
                           zFract="0.01031841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22415"
                           xFract="0.71682969"
                           y3="4.27572"
                           yFract="0.72558101"
                           z3="1.40293"
                           zFract="0.2543221"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70752"
                           xFract="0.45946065"
                           y3="2.86336"
                           yFract="0.48590639"
                           z3="2.79731"
                           zFract="0.50709426"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28756"
                           xFract="0.72759024"
                           y3="4.1785"
                           yFract="0.70908298"
                           z3="4.09272"
                           zFract="0.74192522"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s1s3s6s10s13;s2s4s6s7s8s10s12s14;s3s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.374">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.62771"
                           xFract="0.95501097"
                           y3="5.8182"
                           yFract="0.98733674"
                           z3="0.05701"
                           zFract="0.01033473"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4953"
                           xFract="0.25374938"
                           y3="1.27304"
                           yFract="0.21603231"
                           z3="1.30357"
                           zFract="0.23631019"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76031"
                           xFract="0.97751293"
                           y3="5.81272"
                           yFract="0.9864068"
                           z3="2.62096"
                           zFract="0.47512567"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34899"
                           xFract="0.22892087"
                           y3="1.25837"
                           yFract="0.21354284"
                           z3="4.14637"
                           zFract="0.75165085"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12792"
                           xFract="0.02170776"
                           y3="3.02804"
                           yFract="0.51385225"
                           z3="0.10164"
                           zFract="0.01842522"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67987"
                           xFract="0.28507053"
                           y3="4.57622"
                           yFract="0.77657525"
                           z3="1.30534"
                           zFract="0.23663106"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22985"
                           xFract="0.03900508"
                           y3="3.08393"
                           yFract="0.52333667"
                           z3="2.75797"
                           zFract="0.49996274"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44517"
                           xFract="0.24524242"
                           y3="4.63465"
                           yFract="0.78649071"
                           z3="4.20706"
                           zFract="0.76265269"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14908"
                           xFract="0.53439249"
                           y3="0.00797"
                           yFract="0.00135249"
                           z3="5.43747"
                           zFract="0.98570049"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47112"
                           xFract="0.75874"
                           y3="1.6814"
                           yFract="0.28533017"
                           z3="1.46833"
                           zFract="0.26617776"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13547"
                           xFract="0.5320829"
                           y3="0.06504"
                           yFract="0.01103716"
                           z3="2.79687"
                           zFract="0.5070145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51414"
                           xFract="0.7660404"
                           y3="1.61757"
                           yFract="0.27449835"
                           z3="4.06509"
                           zFract="0.73691647"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94693"
                           xFract="0.50008804"
                           y3="2.9611"
                           yFract="0.50249267"
                           z3="0.05301"
                           zFract="0.00960961"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22318"
                           xFract="0.71666508"
                           y3="4.26906"
                           yFract="0.72445082"
                           z3="1.39876"
                           zFract="0.25356617"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70231"
                           xFract="0.45857653"
                           y3="2.86667"
                           yFract="0.48646809"
                           z3="2.80136"
                           zFract="0.50782844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28523"
                           xFract="0.72719484"
                           y3="4.1886"
                           yFract="0.71079693"
                           z3="4.09364"
                           zFract="0.74209199"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s1s3s6s10s13;s2s4s6s7s8s10s12s14;s3s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.375">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63077"
                           xFract="0.95553025"
                           y3="5.82849"
                           yFract="0.98908293"
                           z3="0.06578"
                           zFract="0.01192455"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48233"
                           xFract="0.25154839"
                           y3="1.27769"
                           yFract="0.2168214"
                           z3="1.30691"
                           zFract="0.23691567"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76343"
                           xFract="0.97804238"
                           y3="5.83524"
                           yFract="0.99022839"
                           z3="2.61988"
                           zFract="0.47492988"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35014"
                           xFract="0.22911602"
                           y3="1.25135"
                           yFract="0.21235156"
                           z3="4.14219"
                           zFract="0.7508931"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12769"
                           xFract="0.02166873"
                           y3="3.02924"
                           yFract="0.51405588"
                           z3="0.09939"
                           zFract="0.01801734"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67643"
                           xFract="0.28448677"
                           y3="4.56286"
                           yFract="0.77430809"
                           z3="1.31084"
                           zFract="0.23762809"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22649"
                           xFract="0.03843489"
                           y3="3.07341"
                           yFract="0.52155144"
                           z3="2.75706"
                           zFract="0.49979777"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46078"
                           xFract="0.2478914"
                           y3="4.63232"
                           yFract="0.78609531"
                           z3="4.20304"
                           zFract="0.76192394"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14193"
                           xFract="0.53317915"
                           y3="0.00073"
                           yFract="0.00012388"
                           z3="5.44448"
                           zFract="0.98697126"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47711"
                           xFract="0.75975649"
                           y3="1.68241"
                           yFract="0.28550157"
                           z3="1.46072"
                           zFract="0.26479823"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13473"
                           xFract="0.53195732"
                           y3="0.05575"
                           yFract="0.00946066"
                           z3="2.79117"
                           zFract="0.50598121"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51482"
                           xFract="0.7661558"
                           y3="1.61113"
                           yFract="0.27340549"
                           z3="4.06973"
                           zFract="0.73775761"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95108"
                           xFract="0.50079229"
                           y3="2.97031"
                           yFract="0.50405558"
                           z3="0.04804"
                           zFract="0.00870866"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22355"
                           xFract="0.71672787"
                           y3="4.26275"
                           yFract="0.72338003"
                           z3="1.39554"
                           zFract="0.25298245"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.69721"
                           xFract="0.45771107"
                           y3="2.86973"
                           yFract="0.48698736"
                           z3="2.8055"
                           zFract="0.50857894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28409"
                           xFract="0.72700139"
                           y3="4.19918"
                           yFract="0.71259233"
                           z3="4.09417"
                           zFract="0.74218807"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s1s3s6s10s13;s2s4s6s7s8s10s12s14;s3s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.376">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63423"
                           xFract="0.95611741"
                           y3="5.83841"
                           yFract="0.99076634"
                           z3="0.07418"
                           zFract="0.01344729"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46949"
                           xFract="0.24936947"
                           y3="1.28256"
                           yFract="0.21764783"
                           z3="1.31022"
                           zFract="0.2375157"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76647"
                           xFract="0.97855827"
                           y3="5.85684"
                           yFract="0.99389387"
                           z3="2.61937"
                           zFract="0.47483743"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35133"
                           xFract="0.22931796"
                           y3="1.24501"
                           yFract="0.21127567"
                           z3="4.13839"
                           zFract="0.75020424"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12754"
                           xFract="0.02164328"
                           y3="3.0304"
                           yFract="0.51425273"
                           z3="0.09664"
                           zFract="0.01751883"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67204"
                           xFract="0.2837418"
                           y3="4.55006"
                           yFract="0.77213595"
                           z3="1.31677"
                           zFract="0.23870308"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22274"
                           xFract="0.03779853"
                           y3="3.06295"
                           yFract="0.5197764"
                           z3="2.75599"
                           zFract="0.4996038"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47628"
                           xFract="0.25052172"
                           y3="4.62962"
                           yFract="0.78563713"
                           z3="4.19887"
                           zFract="0.76116801"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13492"
                           xFract="0.53198957"
                           y3="5.88746"
                           yFract="0.99909002"
                           z3="5.45142"
                           zFract="0.98822934"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48285"
                           xFract="0.76073055"
                           y3="1.68315"
                           yFract="0.28562714"
                           z3="1.45305"
                           zFract="0.26340782"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13353"
                           xFract="0.53175369"
                           y3="0.04683"
                           yFract="0.00794696"
                           z3="2.78556"
                           zFract="0.50496423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51576"
                           xFract="0.76631531"
                           y3="1.60506"
                           yFract="0.27237543"
                           z3="4.07466"
                           zFract="0.73865131"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95344"
                           xFract="0.50119278"
                           y3="2.97754"
                           yFract="0.5052825"
                           z3="0.04203"
                           zFract="0.00761917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22534"
                           xFract="0.71703163"
                           y3="4.25694"
                           yFract="0.72239409"
                           z3="1.39338"
                           zFract="0.25259088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.69239"
                           xFract="0.45689312"
                           y3="2.87243"
                           yFract="0.48744555"
                           z3="2.80967"
                           zFract="0.50933487"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28422"
                           xFract="0.72702345"
                           y3="4.21014"
                           yFract="0.71445222"
                           z3="4.09426"
                           zFract="0.74220439"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;;s2s4s10;s10s11;s2s6s10;s1s3s6s10s13;s2s4s6s7s8s10s12s14;s3s9s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.377">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63805"
                           xFract="0.95676565"
                           y3="5.8478"
                           yFract="0.9923598"
                           z3="0.08207"
                           zFract="0.01487759"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45702"
                           xFract="0.24725334"
                           y3="1.28765"
                           yFract="0.21851159"
                           z3="1.31344"
                           zFract="0.23809942"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76937"
                           xFract="0.97905039"
                           y3="5.87721"
                           yFract="0.99735062"
                           z3="2.61947"
                           zFract="0.47485556"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35259"
                           xFract="0.22953178"
                           y3="1.23943"
                           yFract="0.21032876"
                           z3="4.13502"
                           zFract="0.74959333"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12751"
                           xFract="0.02163819"
                           y3="3.03155"
                           yFract="0.51444789"
                           z3="0.09334"
                           zFract="0.01692061"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66671"
                           xFract="0.28283731"
                           y3="4.53795"
                           yFract="0.77008091"
                           z3="1.32306"
                           zFract="0.23984333"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21862"
                           xFract="0.03709937"
                           y3="3.05269"
                           yFract="0.5180353"
                           z3="2.75485"
                           zFract="0.49939715"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49141"
                           xFract="0.25308925"
                           y3="4.62657"
                           yFract="0.78511955"
                           z3="4.19457"
                           zFract="0.76038851"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12811"
                           xFract="0.53083392"
                           y3="5.88259"
                           yFract="0.99826359"
                           z3="5.45828"
                           zFract="0.98947291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48817"
                           xFract="0.76163335"
                           y3="1.68366"
                           yFract="0.28571369"
                           z3="1.4454"
                           zFract="0.26202103"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13192"
                           xFract="0.53148047"
                           y3="0.03845"
                           yFract="0.00652489"
                           z3="2.78003"
                           zFract="0.50396176"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51686"
                           xFract="0.76650198"
                           y3="1.59941"
                           yFract="0.27141663"
                           z3="4.07982"
                           zFract="0.73958671"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9540"
                           xFract="0.50128781"
                           y3="2.98268"
                           yFract="0.50615475"
                           z3="0.03505"
                           zFract="0.00635384"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22859"
                           xFract="0.71758315"
                           y3="4.25169"
                           yFract="0.72150317"
                           z3="1.39234"
                           zFract="0.25240235"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.68797"
                           xFract="0.45614306"
                           y3="2.87471"
                           yFract="0.48783246"
                           z3="2.81386"
                           zFract="0.51009443"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28567"
                           xFract="0.72726951"
                           y3="4.22134"
                           yFract="0.71635284"
                           z3="4.09387"
                           zFract="0.74213369"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" 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 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s8;;s2s4s10;s10s11;s2s6s10;s1s3s6s10s13;s2s4s6s7s8s10s12s14;s3s9s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.378">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.6422"
                           xFract="0.9574699"
                           y3="5.8565"
                           yFract="0.99383617"
                           z3="0.08936"
                           zFract="0.01619911"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44514"
                           xFract="0.24523733"
                           y3="1.29295"
                           yFract="0.21941099"
                           z3="1.31651"
                           zFract="0.23865595"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77206"
                           xFract="0.97950688"
                           y3="0.00328"
                           yFract="0.00055661"
                           z3="2.62019"
                           zFract="0.47498608"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35395"
                           xFract="0.22976257"
                           y3="1.23466"
                           yFract="0.2095193"
                           z3="4.13215"
                           zFract="0.74907306"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12758"
                           xFract="0.02165007"
                           y3="3.0327"
                           yFract="0.51464304"
                           z3="0.08946"
                           zFract="0.01621724"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66047"
                           xFract="0.28177839"
                           y3="4.52665"
                           yFract="0.76816333"
                           z3="1.32964"
                           zFract="0.24103614"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21417"
                           xFract="0.03634421"
                           y3="3.04275"
                           yFract="0.5163485"
                           z3="2.7537"
                           zFract="0.49918867"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50594"
                           xFract="0.25555496"
                           y3="4.6232"
                           yFract="0.78454766"
                           z3="4.19017"
                           zFract="0.75959088"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12155"
                           xFract="0.5297207"
                           y3="5.87898"
                           yFract="0.99765098"
                           z3="5.46508"
                           zFract="0.99070561"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49291"
                           xFract="0.76243772"
                           y3="1.68398"
                           yFract="0.28576799"
                           z3="1.43784"
                           zFract="0.26065056"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12995"
                           xFract="0.53114617"
                           y3="0.03074"
                           yFract="0.00521652"
                           z3="2.77457"
                           zFract="0.50297197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51803"
                           xFract="0.76670053"
                           y3="1.59424"
                           yFract="0.2705393"
                           z3="4.08515"
                           zFract="0.74055293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95282"
                           xFract="0.50108757"
                           y3="2.98572"
                           yFract="0.50667063"
                           z3="0.02718"
                           zFract="0.00492717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23327"
                           xFract="0.71837733"
                           y3="4.24707"
                           yFract="0.72071917"
                           z3="1.39241"
                           zFract="0.25241504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.68407"
                           xFract="0.45548124"
                           y3="2.87649"
                           yFract="0.48813452"
                           z3="2.81802"
                           zFract="0.51084856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28846"
                           xFract="0.72774297"
                           y3="4.23267"
                           yFract="0.71827552"
                           z3="4.09304"
                           zFract="0.74198323"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" 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 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s8;s3;s2s3s4s10;s3s10s11;s2s6s10;s1s6s10s13;s2s4s6s7s8s10s12s14;s9s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.379">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64666"
                           xFract="0.95822675"
                           y3="5.86438"
                           yFract="0.99517339"
                           z3="0.09597"
                           zFract="0.01739737"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43401"
                           xFract="0.24334859"
                           y3="1.29847"
                           yFract="0.22034773"
                           z3="1.31939"
                           zFract="0.23917803"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77452"
                           xFract="0.97992433"
                           y3="0.0205"
                           yFract="0.00347881"
                           z3="2.62154"
                           zFract="0.47523081"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35547"
                           xFract="0.23002051"
                           y3="1.23071"
                           yFract="0.20884899"
                           z3="4.12981"
                           zFract="0.74864886"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12777"
                           xFract="0.02168231"
                           y3="3.03387"
                           yFract="0.51484159"
                           z3="0.08498"
                           zFract="0.01540511"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65339"
                           xFract="0.28057693"
                           y3="4.51624"
                           yFract="0.76639677"
                           z3="1.33645"
                           zFract="0.24227066"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20938"
                           xFract="0.03553136"
                           y3="3.0332"
                           yFract="0.51472789"
                           z3="2.75263"
                           zFract="0.49899471"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51967"
                           xFract="0.25788492"
                           y3="4.61953"
                           yFract="0.78392487"
                           z3="4.18568"
                           zFract="0.75877694"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11528"
                           xFract="0.5286567"
                           y3="5.87663"
                           yFract="0.99725219"
                           z3="5.47184"
                           zFract="0.99193106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49693"
                           xFract="0.7631199"
                           y3="1.68414"
                           yFract="0.28579514"
                           z3="1.43042"
                           zFract="0.25930547"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12765"
                           xFract="0.53075586"
                           y3="0.02381"
                           yFract="0.00404051"
                           z3="2.76916"
                           zFract="0.50199125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51919"
                           xFract="0.76689738"
                           y3="1.58956"
                           yFract="0.26974511"
                           z3="4.09061"
                           zFract="0.74154272"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94999"
                           xFract="0.50060732"
                           y3="2.9867"
                           yFract="0.50683693"
                           z3="0.01852"
                           zFract="0.00335729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23931"
                           xFract="0.71940231"
                           y3="4.24308"
                           yFract="0.72004207"
                           z3="1.39355"
                           zFract="0.2526217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.68079"
                           xFract="0.45492463"
                           y3="2.87772"
                           yFract="0.48834325"
                           z3="2.82214"
                           zFract="0.51159543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.29257"
                           xFract="0.72844042"
                           y3="4.24404"
                           yFract="0.72020498"
                           z3="4.09177"
                           zFract="0.741753"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" 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 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s8;s3;s2s3s4s10;s3s10s11;s2s6s10;s1s6s10s13;s2s4s6s7s8s10s12s14;s9s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.380">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.65139"
                           xFract="0.95902942"
                           y3="5.87134"
                           yFract="0.99635449"
                           z3="0.10184"
                           zFract="0.01846148"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42381"
                           xFract="0.24161767"
                           y3="1.30421"
                           yFract="0.22132179"
                           z3="1.32204"
                           zFract="0.23965842"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77668"
                           xFract="0.98029088"
                           y3="0.03591"
                           yFract="0.00609385"
                           z3="2.62353"
                           zFract="0.47559155"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35717"
                           xFract="0.230309"
                           y3="1.22759"
                           yFract="0.20831953"
                           z3="4.12805"
                           zFract="0.74832981"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12808"
                           xFract="0.02173492"
                           y3="3.03506"
                           yFract="0.51504353"
                           z3="0.07988"
                           zFract="0.01448059"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64552"
                           xFract="0.27924141"
                           y3="4.50678"
                           yFract="0.76479143"
                           z3="1.34339"
                           zFract="0.24352873"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2043"
                           xFract="0.0346693"
                           y3="3.02411"
                           yFract="0.51318533"
                           z3="2.7517"
                           zFract="0.49882612"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53245"
                           xFract="0.26005366"
                           y3="4.61561"
                           yFract="0.78325966"
                           z3="4.18113"
                           zFract="0.75795212"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10934"
                           xFract="0.52764869"
                           y3="5.87552"
                           yFract="0.99706383"
                           z3="5.4786"
                           zFract="0.99315651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50013"
                           xFract="0.76366294"
                           y3="1.68419"
                           yFract="0.28580363"
                           z3="1.42319"
                           zFract="0.25799482"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12507"
                           xFract="0.53031804"
                           y3="0.01774"
                           yFract="0.00301044"
                           z3="2.76378"
                           zFract="0.50101597"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52024"
                           xFract="0.76707556"
                           y3="1.58539"
                           yFract="0.26903747"
                           z3="4.09616"
                           zFract="0.74254882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94563"
                           xFract="0.49986744"
                           y3="2.98571"
                           yFract="0.50666893"
                           z3="0.00919"
                           zFract="0.00166596"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24661"
                           xFract="0.72064111"
                           y3="4.23969"
                           yFract="0.7194668"
                           z3="1.39567"
                           zFract="0.25300601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.67822"
                           xFract="0.4544885"
                           y3="2.87837"
                           yFract="0.48845355"
                           z3="2.82618"
                           zFract="0.51232779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.29794"
                           xFract="0.7293517"
                           y3="4.25537"
                           yFract="0.72212766"
                           z3="4.09012"
                           zFract="0.74145389"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" 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 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s8;s3;s2s3s4s10;s3s10s11;s2s6s10;s1s6s10s13;s2s4s6s7s8s10s12s14;s9s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.381">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.65637"
                           xFract="0.95987452"
                           y3="5.8773"
                           yFract="0.99736589"
                           z3="0.10693"
                           zFract="0.01938419"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41464"
                           xFract="0.24006154"
                           y3="1.31018"
                           yFract="0.22233489"
                           z3="1.32443"
                           zFract="0.24009168"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77851"
                           xFract="0.98060143"
                           y3="0.04942"
                           yFract="0.00838647"
                           z3="2.62617"
                           zFract="0.47607013"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35907"
                           xFract="0.23063142"
                           y3="1.2253"
                           yFract="0.20793093"
                           z3="4.12689"
                           zFract="0.74811953"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1285"
                           xFract="0.02180619"
                           y3="3.0363"
                           yFract="0.51525395"
                           z3="0.07415"
                           zFract="0.01344186"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63696"
                           xFract="0.27778879"
                           y3="4.49829"
                           yFract="0.76335069"
                           z3="1.35042"
                           zFract="0.24480313"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19896"
                           xFract="0.03376311"
                           y3="3.01551"
                           yFract="0.51172593"
                           z3="2.75097"
                           zFract="0.49869378"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54417"
                           xFract="0.26204252"
                           y3="4.61146"
                           yFract="0.78255541"
                           z3="4.17654"
                           zFract="0.75712004"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10375"
                           xFract="0.52670008"
                           y3="5.87558"
                           yFract="0.99707401"
                           z3="5.48539"
                           zFract="0.99438739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50242"
                           xFract="0.76405154"
                           y3="1.68414"
                           yFract="0.28579514"
                           z3="1.41615"
                           zFract="0.25671861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12224"
                           xFract="0.5298378"
                           y3="0.01261"
                           yFract="0.00213989"
                           z3="2.7584"
                           zFract="0.50004069"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52114"
                           xFract="0.76722829"
                           y3="1.58173"
                           yFract="0.26841637"
                           z3="4.10177"
                           zFract="0.74356579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9399"
                           xFract="0.49889507"
                           y3="2.98291"
                           yFract="0.50619378"
                           z3="5.51565"
                           zFract="0.9998729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25502"
                           xFract="0.72206827"
                           y3="4.23686"
                           yFract="0.71898655"
                           z3="1.39868"
                           zFract="0.25355166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.67644"
                           xFract="0.45418644"
                           y3="2.87841"
                           yFract="0.48846034"
                           z3="2.83012"
                           zFract="0.51304203"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30451"
                           xFract="0.73046662"
                           y3="4.26658"
                           yFract="0.72402997"
                           z3="4.08814"
                           zFract="0.74109496"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s8;s3;s2s3s4s10;s3s10s11;s8s12;s1s6s10;s2s4s6s7s8s10s12s14;s9s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.382">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.66157"
                           xFract="0.96075695"
                           y3="5.8822"
                           yFract="0.99819741"
                           z3="0.11122"
                           zFract="0.02016188"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4066"
                           xFract="0.23869717"
                           y3="1.31639"
                           yFract="0.22338871"
                           z3="1.32653"
                           zFract="0.24047237"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77998"
                           xFract="0.98085088"
                           y3="0.06099"
                           yFract="0.01034988"
                           z3="2.62943"
                           zFract="0.4766611"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36122"
                           xFract="0.23099627"
                           y3="1.22382"
                           yFract="0.20767977"
                           z3="4.12634"
                           zFract="0.74801983"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12902"
                           xFract="0.02189443"
                           y3="3.0376"
                           yFract="0.51547456"
                           z3="0.0678"
                           zFract="0.01229073"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62779"
                           xFract="0.27623266"
                           y3="4.49075"
                           yFract="0.76207117"
                           z3="1.35746"
                           zFract="0.24607933"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19338"
                           xFract="0.03281619"
                           y3="3.00742"
                           yFract="0.51035308"
                           z3="2.75049"
                           zFract="0.49860677"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55472"
                           xFract="0.26383283"
                           y3="4.60713"
                           yFract="0.78182062"
                           z3="4.17194"
                           zFract="0.75628616"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09851"
                           xFract="0.52581086"
                           y3="5.87675"
                           yFract="0.99727256"
                           z3="5.49222"
                           zFract="0.99562553"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50374"
                           xFract="0.76427554"
                           y3="1.68405"
                           yFract="0.28577987"
                           z3="1.40932"
                           zFract="0.25548047"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11919"
                           xFract="0.52932022"
                           y3="0.00847"
                           yFract="0.00143734"
                           z3="2.75301"
                           zFract="0.49906359"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52181"
                           xFract="0.76734199"
                           y3="1.57856"
                           yFract="0.26787843"
                           z3="4.1074"
                           zFract="0.7445864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93295"
                           xFract="0.49771567"
                           y3="2.97845"
                           yFract="0.50543692"
                           z3="5.50535"
                           zFract="0.99800573"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26439"
                           xFract="0.72365834"
                           y3="4.23454"
                           yFract="0.71859285"
                           z3="1.40244"
                           zFract="0.25423327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.6755"
                           xFract="0.45402692"
                           y3="2.87784"
                           yFract="0.48836361"
                           z3="2.83393"
                           zFract="0.51373271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3122"
                           xFract="0.7317716"
                           y3="4.27762"
                           yFract="0.72590344"
                           z3="4.08591"
                           zFract="0.74069071"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s8;s3;s2s3s4s10;s3s11;s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s9s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.383">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.66698"
                           xFract="0.96167501"
                           y3="5.88599"
                           yFract="0.99884057"
                           z3="0.11469"
                           zFract="0.02079092"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39978"
                           xFract="0.23753983"
                           y3="1.32283"
                           yFract="0.22448157"
                           z3="1.32834"
                           zFract="0.24080048"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78107"
                           xFract="0.98103586"
                           y3="0.07057"
                           yFract="0.01197559"
                           z3="2.6333"
                           zFract="0.47736265"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36361"
                           xFract="0.23140185"
                           y3="1.22314"
                           yFract="0.20756438"
                           z3="4.12642"
                           zFract="0.74803433"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12964"
                           xFract="0.02199965"
                           y3="3.03894"
                           yFract="0.51570196"
                           z3="0.06082"
                           zFract="0.0110254"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6181"
                           xFract="0.27458829"
                           y3="4.48417"
                           yFract="0.76095456"
                           z3="1.36445"
                           zFract="0.24734647"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18758"
                           xFract="0.03183195"
                           y3="2.99986"
                           yFract="0.50907016"
                           z3="2.7503"
                           zFract="0.49857232"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56406"
                           xFract="0.26541781"
                           y3="4.60268"
                           yFract="0.78106546"
                           z3="4.16735"
                           zFract="0.75545409"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09366"
                           xFract="0.52498783"
                           y3="5.87895"
                           yFract="0.99764589"
                           z3="5.49914"
                           zFract="0.99687998"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50405"
                           xFract="0.76432815"
                           y3="1.68394"
                           yFract="0.2857612"
                           z3="1.40272"
                           zFract="0.25428403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11595"
                           xFract="0.5287704"
                           y3="0.00533"
                           yFract="0.00090449"
                           z3="2.74758"
                           zFract="0.49807924"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52222"
                           xFract="0.76741156"
                           y3="1.57588"
                           yFract="0.26742364"
                           z3="4.11305"
                           zFract="0.74561062"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92495"
                           xFract="0.49635808"
                           y3="2.97254"
                           yFract="0.50443401"
                           z3="5.49477"
                           zFract="0.99608779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27457"
                           xFract="0.72538586"
                           y3="4.23265"
                           yFract="0.71827212"
                           z3="1.40682"
                           zFract="0.25502728"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.67545"
                           xFract="0.45401844"
                           y3="2.87665"
                           yFract="0.48816167"
                           z3="2.83758"
                           zFract="0.51439438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3209"
                           xFract="0.73324797"
                           y3="4.28844"
                           yFract="0.72773957"
                           z3="4.08349"
                           zFract="0.74025201"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s8;s3;s2s3s4s10;s3s11;s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s9s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.384">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.67256"
                           xFract="0.96262193"
                           y3="5.88865"
                           yFract="0.99929196"
                           z3="0.11733"
                           zFract="0.02126949"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3942"
                           xFract="0.23659291"
                           y3="1.32951"
                           yFract="0.22561515"
                           z3="1.32983"
                           zFract="0.24107059"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78178"
                           xFract="0.98115634"
                           y3="0.07821"
                           yFract="0.01327208"
                           z3="2.63776"
                           zFract="0.47817116"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36627"
                           xFract="0.23185325"
                           y3="1.22321"
                           yFract="0.20757626"
                           z3="4.12711"
                           zFract="0.74815941"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13035"
                           xFract="0.02212013"
                           y3="3.04034"
                           yFract="0.51593953"
                           z3="0.05324"
                           zFract="0.00965131"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60798"
                           xFract="0.27287095"
                           y3="4.47853"
                           yFract="0.75999746"
                           z3="1.37135"
                           zFract="0.2485973"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18161"
                           xFract="0.03081885"
                           y3="2.99283"
                           yFract="0.50787718"
                           z3="2.75045"
                           zFract="0.49859952"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57215"
                           xFract="0.26679067"
                           y3="4.59815"
                           yFract="0.78029673"
                           z3="4.16278"
                           zFract="0.75462564"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08917"
                           xFract="0.52422588"
                           y3="5.88208"
                           yFract="0.99817705"
                           z3="5.50615"
                           zFract="0.99815075"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50334"
                           xFract="0.76420767"
                           y3="1.68382"
                           yFract="0.28574084"
                           z3="1.39634"
                           zFract="0.25312747"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11254"
                           xFract="0.52819173"
                           y3="0.00322"
                           yFract="0.00054643"
                           z3="2.74211"
                           zFract="0.49708765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52232"
                           xFract="0.76742853"
                           y3="1.57366"
                           yFract="0.26704691"
                           z3="4.11867"
                           zFract="0.74662941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91608"
                           xFract="0.49485286"
                           y3="2.96536"
                           yFract="0.50321558"
                           z3="5.48402"
                           zFract="0.99413904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28538"
                           xFract="0.7272203"
                           y3="4.23115"
                           yFract="0.71801757"
                           z3="1.41167"
                           zFract="0.25590648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.67633"
                           xFract="0.45416777"
                           y3="2.87487"
                           yFract="0.48785961"
                           z3="2.84103"
                           zFract="0.51501979"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33052"
                           xFract="0.73488046"
                           y3="4.2990"
                           yFract="0.72953158"
                           z3="4.08096"
                           zFract="0.73979337"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s8;s3;s2s3s4s10;s3s11;s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s9s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.385">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.6783"
                           xFract="0.96359599"
                           y3="5.89018"
                           yFract="0.9995516"
                           z3="0.11915"
                           zFract="0.02159942"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38989"
                           xFract="0.23586151"
                           y3="1.33641"
                           yFract="0.22678607"
                           z3="1.33103"
                           zFract="0.24128812"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78209"
                           xFract="0.98120895"
                           y3="0.08392"
                           yFract="0.01424105"
                           z3="2.64277"
                           zFract="0.47907937"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36918"
                           xFract="0.23234707"
                           y3="1.2240"
                           yFract="0.20771032"
                           z3="4.12842"
                           zFract="0.74839689"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13114"
                           xFract="0.02225419"
                           y3="3.0418"
                           yFract="0.51618729"
                           z3="0.04507"
                           zFract="0.00817026"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59752"
                           xFract="0.2710959"
                           y3="4.47379"
                           yFract="0.75919309"
                           z3="1.37811"
                           zFract="0.24982275"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17549"
                           xFract="0.0297803"
                           y3="2.98631"
                           yFract="0.50677075"
                           z3="2.75098"
                           zFract="0.49869559"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57898"
                           xFract="0.2679497"
                           y3="4.59362"
                           yFract="0.779528"
                           z3="4.15826"
                           zFract="0.75380626"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08507"
                           xFract="0.52353012"
                           y3="5.88602"
                           yFract="0.99884566"
                           z3="5.51326"
                           zFract="0.99943964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5016"
                           xFract="0.76391239"
                           y3="1.68371"
                           yFract="0.28572217"
                           z3="1.39017"
                           zFract="0.25200898"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1090"
                           xFract="0.527591"
                           y3="0.00212"
                           yFract="0.00035976"
                           z3="2.73658"
                           zFract="0.49608517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52208"
                           xFract="0.76738781"
                           y3="1.57188"
                           yFract="0.26674485"
                           z3="4.12426"
                           zFract="0.74764276"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90649"
                           xFract="0.49322546"
                           y3="2.9571"
                           yFract="0.50181387"
                           z3="5.47325"
                           zFract="0.99218666"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29666"
                           xFract="0.72913449"
                           y3="4.22996"
                           yFract="0.71781563"
                           z3="1.41686"
                           zFract="0.25684732"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.67815"
                           xFract="0.45447662"
                           y3="2.87251"
                           yFract="0.48745912"
                           z3="2.84425"
                           zFract="0.51560351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34093"
                           xFract="0.73664702"
                           y3="4.30926"
                           yFract="0.73127268"
                           z3="4.0784"
                           zFract="0.7393293"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;s1s10;s2s4s6s7s8s10s12s13s14;s9s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.386">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.68416"
                           xFract="0.96459043"
                           y3="5.89056"
                           yFract="0.99961609"
                           z3="0.12017"
                           zFract="0.02178433"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38683"
                           xFract="0.23534224"
                           y3="1.34352"
                           yFract="0.22799262"
                           z3="1.33193"
                           zFract="0.24145127"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78203"
                           xFract="0.98119877"
                           y3="0.08777"
                           yFract="0.01489439"
                           z3="2.64828"
                           zFract="0.48007822"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37235"
                           xFract="0.23288501"
                           y3="1.22547"
                           yFract="0.20795977"
                           z3="4.13033"
                           zFract="0.74874313"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13199"
                           xFract="0.02239844"
                           y3="3.04329"
                           yFract="0.51644014"
                           z3="0.03634"
                           zFract="0.00658769"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58681"
                           xFract="0.26927844"
                           y3="4.46992"
                           yFract="0.75853636"
                           z3="1.38467"
                           zFract="0.25101194"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16927"
                           xFract="0.02872478"
                           y3="2.98028"
                           yFract="0.50574747"
                           z3="2.75189"
                           zFract="0.49886056"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58456"
                           xFract="0.26889662"
                           y3="4.58914"
                           yFract="0.77876775"
                           z3="4.15381"
                           zFract="0.75299957"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08133"
                           xFract="0.52289545"
                           y3="5.89068"
                           yFract="0.99963645"
                           z3="0.00413"
                           zFract="0.00074868"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49886"
                           xFract="0.76344742"
                           y3="1.68362"
                           yFract="0.2857069"
                           z3="1.38422"
                           zFract="0.25093037"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10535"
                           xFract="0.5269716"
                           y3="0.00202"
                           yFract="0.00034279"
                           z3="2.7310"
                           zFract="0.49507363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5215"
                           xFract="0.76728938"
                           y3="1.57049"
                           yFract="0.26650897"
                           z3="4.12978"
                           zFract="0.74864343"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89633"
                           xFract="0.49150133"
                           y3="2.94797"
                           yFract="0.50026453"
                           z3="5.46257"
                           zFract="0.9902506"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30825"
                           xFract="0.73110129"
                           y3="4.22902"
                           yFract="0.71765612"
                           z3="1.42225"
                           zFract="0.25782441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.68093"
                           xFract="0.45494838"
                           y3="2.86961"
                           yFract="0.486967"
                           z3="2.84719"
                           zFract="0.51613647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35201"
                           xFract="0.73852727"
                           y3="4.31919"
                           yFract="0.73295778"
                           z3="4.07589"
                           zFract="0.73887429"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" 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 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s1s6;s3;s2s3s4s10;s3s11;s4s8s12;s1s9s10;s2s4s6s7s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.387">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.69015"
                           xFract="0.96560692"
                           y3="5.88984"
                           yFract="0.9994939"
                           z3="0.12042"
                           zFract="0.02182965"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38498"
                           xFract="0.2350283"
                           y3="1.35081"
                           yFract="0.22922972"
                           z3="1.33256"
                           zFract="0.24156548"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7816"
                           xFract="0.9811258"
                           y3="0.08985"
                           yFract="0.01524736"
                           z3="2.65424"
                           zFract="0.48115864"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37575"
                           xFract="0.23346199"
                           y3="1.22757"
                           yFract="0.20831614"
                           z3="4.13281"
                           zFract="0.7491927"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13289"
                           xFract="0.02255116"
                           y3="3.04483"
                           yFract="0.51670148"
                           z3="0.02709"
                           zFract="0.00491085"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57595"
                           xFract="0.26743552"
                           y3="4.46689"
                           yFract="0.75802217"
                           z3="1.39102"
                           zFract="0.25216306"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16299"
                           xFract="0.02765907"
                           y3="2.97472"
                           yFract="0.50480395"
                           z3="2.7532"
                           zFract="0.49909803"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58889"
                           xFract="0.26963141"
                           y3="4.58478"
                           yFract="0.77802787"
                           z3="4.14946"
                           zFract="0.752211"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07796"
                           xFract="0.52232357"
                           y3="0.00311"
                           yFract="0.00052776"
                           z3="0.01144"
                           zFract="0.00207383"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49518"
                           xFract="0.76282293"
                           y3="1.68355"
                           yFract="0.28569502"
                           z3="1.37849"
                           zFract="0.24989163"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10163"
                           xFract="0.52634032"
                           y3="0.0029"
                           yFract="0.00049212"
                           z3="2.72538"
                           zFract="0.49405485"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52055"
                           xFract="0.76712817"
                           y3="1.56948"
                           yFract="0.26633757"
                           z3="4.13523"
                           zFract="0.7496314"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88577"
                           xFract="0.48970932"
                           y3="2.93814"
                           yFract="0.4985964"
                           z3="5.4521"
                           zFract="0.98835261"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31999"
                           xFract="0.73309354"
                           y3="4.2283"
                           yFract="0.71753394"
                           z3="1.42772"
                           zFract="0.25881601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.68466"
                           xFract="0.45558136"
                           y3="2.86622"
                           yFract="0.48639172"
                           z3="2.84983"
                           zFract="0.51661505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36362"
                           xFract="0.74049746"
                           y3="4.32877"
                           yFract="0.73458349"
                           z3="4.07348"
                           zFract="0.7384374"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s2;s3s9;s2s3s4s10;s3s11;s4s8s12;s1s10;s2s4s6s7s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.388">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.69624"
                           xFract="0.96664038"
                           y3="5.88805"
                           yFract="0.99919014"
                           z3="0.11993"
                           zFract="0.02174082"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38429"
                           xFract="0.23491121"
                           y3="1.35824"
                           yFract="0.23049057"
                           z3="1.33293"
                           zFract="0.24163255"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78083"
                           xFract="0.98099513"
                           y3="0.09027"
                           yFract="0.01531864"
                           z3="2.66058"
                           zFract="0.48230795"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37936"
                           xFract="0.23407459"
                           y3="1.23024"
                           yFract="0.20876923"
                           z3="4.13581"
                           zFract="0.74973654"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13383"
                           xFract="0.02271068"
                           y3="3.04638"
                           yFract="0.51696451"
                           z3="0.01738"
                           zFract="0.00315063"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56502"
                           xFract="0.26558072"
                           y3="4.46463"
                           yFract="0.75763866"
                           z3="1.3971"
                           zFract="0.25326524"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1567"
                           xFract="0.02659167"
                           y3="2.9696"
                           yFract="0.5039351"
                           z3="2.75493"
                           zFract="0.49941165"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59202"
                           xFract="0.27016257"
                           y3="4.58061"
                           yFract="0.77732023"
                           z3="4.14521"
                           zFract="0.75144056"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07496"
                           xFract="0.52181448"
                           y3="0.00883"
                           yFract="0.00149843"
                           z3="0.01883"
                           zFract="0.00341349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4906"
                           xFract="0.76204571"
                           y3="1.68348"
                           yFract="0.28568314"
                           z3="1.37296"
                           zFract="0.24888916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09784"
                           xFract="0.52569717"
                           y3="0.00471"
                           yFract="0.00079928"
                           z3="2.71973"
                           zFract="0.49303062"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51924"
                           xFract="0.76690586"
                           y3="1.56879"
                           yFract="0.26622048"
                           z3="4.14058"
                           zFract="0.75060124"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87495"
                           xFract="0.48787318"
                           y3="2.92781"
                           yFract="0.49684342"
                           z3="5.44195"
                           zFract="0.98651262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33175"
                           xFract="0.73508919"
                           y3="4.22776"
                           yFract="0.7174423"
                           z3="1.43317"
                           zFract="0.25980398"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.68934"
                           xFract="0.45637554"
                           y3="2.86237"
                           yFract="0.48573838"
                           z3="2.85211"
                           zFract="0.51702837"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37561"
                           xFract="0.74253214"
                           y3="4.33799"
                           yFract="0.73614811"
                           z3="4.07125"
                           zFract="0.73803315"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s2;s3s9;s2s3s4s10;s3s11;s4s8s12;s1s10;s2s4s6s7s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.389">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70243"
                           xFract="0.96769081"
                           y3="5.88525"
                           yFract="0.99871499"
                           z3="0.11877"
                           zFract="0.02153054"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38466"
                           xFract="0.23497399"
                           y3="1.36577"
                           yFract="0.2317684"
                           z3="1.33308"
                           zFract="0.24165974"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77976"
                           xFract="0.98081355"
                           y3="0.08915"
                           yFract="0.01512857"
                           z3="2.66722"
                           zFract="0.48351164"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38313"
                           xFract="0.23471436"
                           y3="1.2334"
                           yFract="0.20930548"
                           z3="4.13931"
                           zFract="0.75037102"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13479"
                           xFract="0.02287359"
                           y3="3.04793"
                           yFract="0.51722754"
                           z3="0.00728"
                           zFract="0.00131971"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55411"
                           xFract="0.26372932"
                           y3="4.46312"
                           yFract="0.75738241"
                           z3="1.40289"
                           zFract="0.25431485"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15045"
                           xFract="0.02553106"
                           y3="2.96487"
                           yFract="0.50313243"
                           z3="2.75708"
                           zFract="0.4998014"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59399"
                           xFract="0.27049687"
                           y3="4.57667"
                           yFract="0.77665162"
                           z3="4.14108"
                           zFract="0.75069188"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07231"
                           xFract="0.52136478"
                           y3="0.0149"
                           yFract="0.0025285"
                           z3="0.02626"
                           zFract="0.00476039"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48522"
                           xFract="0.76113274"
                           y3="1.68342"
                           yFract="0.28567296"
                           z3="1.36764"
                           zFract="0.24792476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09402"
                           xFract="0.52504892"
                           y3="0.00742"
                           yFract="0.00125916"
                           z3="2.71408"
                           zFract="0.49200639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51757"
                           xFract="0.76662247"
                           y3="1.56839"
                           yFract="0.2661526"
                           z3="4.14582"
                           zFract="0.75155115"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.86399"
                           xFract="0.4860133"
                           y3="2.91715"
                           yFract="0.49503444"
                           z3="5.43222"
                           zFract="0.98474877"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34339"
                           xFract="0.73706448"
                           y3="4.22737"
                           yFract="0.71737612"
                           z3="1.43848"
                           zFract="0.26076658"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.69493"
                           xFract="0.45732416"
                           y3="2.85815"
                           yFract="0.48502226"
                           z3="2.85401"
                           zFract="0.5173728"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38782"
                           xFract="0.74460416"
                           y3="4.34681"
                           yFract="0.73764484"
                           z3="4.06923"
                           zFract="0.73766697"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s2;s3s9;s2s3s4s9s10;s3s11;s4s8s12;s1s10;s2s4s6s7s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.390">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70869"
                           xFract="0.96875312"
                           y3="5.8815"
                           yFract="0.99807862"
                           z3="0.11697"
                           zFract="0.02120423"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38601"
                           xFract="0.23520309"
                           y3="1.37335"
                           yFract="0.23305471"
                           z3="1.33305"
                           zFract="0.24165431"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77845"
                           xFract="0.98059125"
                           y3="0.08664"
                           yFract="0.01470263"
                           z3="2.67409"
                           zFract="0.48475703"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38703"
                           xFract="0.23537618"
                           y3="1.2370"
                           yFract="0.20991639"
                           z3="4.14322"
                           zFract="0.75107982"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13575"
                           xFract="0.0230365"
                           y3="3.04947"
                           yFract="0.51748887"
                           z3="5.5132"
                           zFract="0.99942877"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54331"
                           xFract="0.26189658"
                           y3="4.46227"
                           yFract="0.75723817"
                           z3="1.40837"
                           zFract="0.25530826"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14429"
                           xFract="0.02448572"
                           y3="2.9605"
                           yFract="0.50239085"
                           z3="2.75965"
                           zFract="0.50026729"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59486"
                           xFract="0.27064451"
                           y3="4.57305"
                           yFract="0.77603731"
                           z3="4.13708"
                           zFract="0.74996676"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06999"
                           xFract="0.52097108"
                           y3="0.02119"
                           yFract="0.0035959"
                           z3="0.0337"
                           zFract="0.00610911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47914"
                           xFract="0.76010097"
                           y3="1.68334"
                           yFract="0.28565938"
                           z3="1.36252"
                           zFract="0.24699661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0902"
                           xFract="0.52440067"
                           y3="0.01095"
                           yFract="0.00185819"
                           z3="2.70847"
                           zFract="0.49098941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51557"
                           xFract="0.76628307"
                           y3="1.56823"
                           yFract="0.26612545"
                           z3="4.15091"
                           zFract="0.75247386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85301"
                           xFract="0.48415001"
                           y3="2.90631"
                           yFract="0.49319491"
                           z3="5.42301"
                           zFract="0.98307919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3548"
                           xFract="0.73900073"
                           y3="4.2271"
                           yFract="0.7173303"
                           z3="1.44356"
                           zFract="0.26168748"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70141"
                           xFract="0.4584238"
                           y3="2.85361"
                           yFract="0.48425183"
                           z3="2.85549"
                           zFract="0.51764109"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40009"
                           xFract="0.74668635"
                           y3="4.35524"
                           yFract="0.7390754"
                           z3="4.06749"
                           zFract="0.73735154"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" 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 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s6;s5s7;s2;s3s9;s2s3s4s9s10;s3s11;s4s8s12;s1s10;s2s4s6s7s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.391">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71501"
                           xFract="0.96982561"
                           y3="5.87691"
                           yFract="0.99729971"
                           z3="0.11461"
                           zFract="0.02077641"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3882"
                           xFract="0.23557472"
                           y3="1.38093"
                           yFract="0.23434102"
                           z3="1.33288"
                           zFract="0.24162349"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77694"
                           xFract="0.980335"
                           y3="0.08291"
                           yFract="0.01406966"
                           z3="2.68111"
                           zFract="0.48602961"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39099"
                           xFract="0.23604818"
                           y3="1.24095"
                           yFract="0.2105867"
                           z3="4.1475"
                           zFract="0.75185569"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1367"
                           xFract="0.02319771"
                           y3="3.05097"
                           yFract="0.51774342"
                           z3="5.50253"
                           zFract="0.99749452"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53269"
                           xFract="0.26009438"
                           y3="4.46203"
                           yFract="0.75719744"
                           z3="1.41352"
                           zFract="0.25624185"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13828"
                           xFract="0.02346584"
                           y3="2.95644"
                           yFract="0.50170187"
                           z3="2.76262"
                           zFract="0.50080568"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59471"
                           xFract="0.27061905"
                           y3="4.5698"
                           yFract="0.77548579"
                           z3="4.13322"
                           zFract="0.74926703"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06801"
                           xFract="0.52063508"
                           y3="0.02758"
                           yFract="0.00468027"
                           z3="0.04111"
                           zFract="0.00745239"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47247"
                           xFract="0.75896909"
                           y3="1.68324"
                           yFract="0.28564241"
                           z3="1.35761"
                           zFract="0.24610652"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.08638"
                           xFract="0.52375243"
                           y3="0.01523"
                           yFract="0.0025845"
                           z3="2.70292"
                           zFract="0.48998331"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51325"
                           xFract="0.76588937"
                           y3="1.56825"
                           yFract="0.26612884"
                           z3="4.15585"
                           zFract="0.75336938"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84213"
                           xFract="0.4823037"
                           y3="2.89549"
                           yFract="0.49135878"
                           z3="5.4144"
                           zFract="0.98151838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36586"
                           xFract="0.74087759"
                           y3="4.22695"
                           yFract="0.71730484"
                           z3="1.44833"
                           zFract="0.26255218"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70871"
                           xFract="0.45966259"
                           y3="2.84884"
                           yFract="0.48344237"
                           z3="2.85653"
                           zFract="0.51782962"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41225"
                           xFract="0.74874988"
                           y3="4.36324"
                           yFract="0.74043298"
                           z3="4.06607"
                           zFract="0.73709412"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s6;s5s7;s2;s3s9;s2s4s9s10;s3s11;s4s8s12;s1s10;s2s4s6s7s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.392">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72137"
                           xFract="0.97090489"
                           y3="5.87156"
                           yFract="0.99639183"
                           z3="0.11175"
                           zFract="0.02025796"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39111"
                           xFract="0.23606855"
                           y3="1.38844"
                           yFract="0.23561545"
                           z3="1.33261"
                           zFract="0.24157454"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77529"
                           xFract="0.980055"
                           y3="0.07814"
                           yFract="0.0132602"
                           z3="2.68819"
                           zFract="0.48731307"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39497"
                           xFract="0.23672358"
                           y3="1.24516"
                           yFract="0.21130113"
                           z3="4.15207"
                           zFract="0.75268414"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13761"
                           xFract="0.02335214"
                           y3="3.05241"
                           yFract="0.51798779"
                           z3="5.49171"
                           zFract="0.99553308"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52233"
                           xFract="0.25833631"
                           y3="4.46233"
                           yFract="0.75724835"
                           z3="1.41832"
                           zFract="0.25711199"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13247"
                           xFract="0.02247989"
                           y3="2.95263"
                           yFract="0.50105532"
                           z3="2.76597"
                           zFract="0.50141297"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5936"
                           xFract="0.27043069"
                           y3="4.56695"
                           yFract="0.77500215"
                           z3="4.12948"
                           zFract="0.74858904"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06635"
                           xFract="0.52035338"
                           y3="0.03393"
                           yFract="0.00575785"
                           z3="0.04843"
                           zFract="0.00877935"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46535"
                           xFract="0.75776084"
                           y3="1.6831"
                           yFract="0.28561866"
                           z3="1.35291"
                           zFract="0.24525451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.08261"
                           xFract="0.52311267"
                           y3="0.0202"
                           yFract="0.0034279"
                           z3="2.69748"
                           zFract="0.48899715"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51065"
                           xFract="0.76544816"
                           y3="1.56843"
                           yFract="0.26615939"
                           z3="4.16062"
                           zFract="0.75423408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83146"
                           xFract="0.48049302"
                           y3="2.88483"
                           yFract="0.4895498"
                           z3="5.40645"
                           zFract="0.98007721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37648"
                           xFract="0.74267978"
                           y3="4.2269"
                           yFract="0.71729636"
                           z3="1.45271"
                           zFract="0.26334618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71679"
                           xFract="0.46103375"
                           y3="2.84393"
                           yFract="0.48260915"
                           z3="2.85709"
                           zFract="0.51793114"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42414"
                           xFract="0.75076759"
                           y3="4.37081"
                           yFract="0.74171759"
                           z3="4.0650"
                           zFract="0.73690016"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s6;s5s7;s2;s3s9;s2s4s9s10;s3s11;s4s8s12;s1s10;s2s4s6s7s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.393">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72777"
                           xFract="0.97199095"
                           y3="5.86556"
                           yFract="0.99537364"
                           z3="0.10847"
                           zFract="0.01966336"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39461"
                           xFract="0.23666249"
                           y3="1.39584"
                           yFract="0.23687122"
                           z3="1.33229"
                           zFract="0.24151653"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77357"
                           xFract="0.97976312"
                           y3="0.0725"
                           yFract="0.0123031"
                           z3="2.69525"
                           zFract="0.4885929"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39889"
                           xFract="0.2373888"
                           y3="1.24955"
                           yFract="0.2120461"
                           z3="4.15684"
                           zFract="0.75354884"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13846"
                           xFract="0.02349638"
                           y3="3.05378"
                           yFract="0.51822027"
                           z3="5.48084"
                           zFract="0.99356257"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51231"
                           xFract="0.25663594"
                           y3="4.46312"
                           yFract="0.75738241"
                           z3="1.42278"
                           zFract="0.25792049"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12691"
                           xFract="0.02153637"
                           y3="2.94902"
                           yFract="0.50044271"
                           z3="2.76967"
                           zFract="0.5020837"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59165"
                           xFract="0.27009978"
                           y3="4.56455"
                           yFract="0.77459488"
                           z3="4.12588"
                           zFract="0.74793644"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06499"
                           xFract="0.52012259"
                           y3="0.04013"
                           yFract="0.00680998"
                           z3="0.05562"
                           zFract="0.01008275"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4579"
                           xFract="0.75649659"
                           y3="1.68292"
                           yFract="0.28558811"
                           z3="1.34842"
                           zFract="0.24444057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0789"
                           xFract="0.52248309"
                           y3="0.02576"
                           yFract="0.00437142"
                           z3="2.69219"
                           zFract="0.48803819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5078"
                           xFract="0.76496452"
                           y3="1.56869"
                           yFract="0.26620351"
                           z3="4.16519"
                           zFract="0.75506252"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82108"
                           xFract="0.47873156"
                           y3="2.87452"
                           yFract="0.48780021"
                           z3="5.39924"
                           zFract="0.97877018"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38656"
                           xFract="0.74439034"
                           y3="4.22695"
                           yFract="0.71730484"
                           z3="1.45665"
                           zFract="0.26406042"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72558"
                           xFract="0.4625254"
                           y3="2.83896"
                           yFract="0.48176575"
                           z3="2.85716"
                           zFract="0.51794383"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.43561"
                           xFract="0.75271402"
                           y3="4.37792"
                           yFract="0.74292415"
                           z3="4.06431"
                           zFract="0.73677507"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s6;s5s7;s2;s3s9;s2s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s7s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.394">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73417"
                           xFract="0.97307702"
                           y3="5.85902"
                           yFract="0.99426381"
                           z3="0.10483"
                           zFract="0.0190035"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39854"
                           xFract="0.2373294"
                           y3="1.40307"
                           yFract="0.23809813"
                           z3="1.33195"
                           zFract="0.2414549"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77183"
                           xFract="0.97946785"
                           y3="0.06618"
                           yFract="0.01123061"
                           z3="2.70222"
                           zFract="0.48985642"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4027"
                           xFract="0.23803535"
                           y3="1.25403"
                           yFract="0.21280635"
                           z3="4.16174"
                           zFract="0.75443711"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13923"
                           xFract="0.02362705"
                           y3="3.05503"
                           yFract="0.5184324"
                           z3="5.4700"
                           zFract="0.9915975"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50268"
                           xFract="0.25500175"
                           y3="4.46431"
                           yFract="0.75758435"
                           z3="1.42689"
                           zFract="0.25866555"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12166"
                           xFract="0.02064546"
                           y3="2.94556"
                           yFract="0.49985556"
                           z3="2.77369"
                           zFract="0.50281245"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58894"
                           xFract="0.2696399"
                           y3="4.56263"
                           yFract="0.77426906"
                           z3="4.1224"
                           zFract="0.74730558"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06391"
                           xFract="0.51993931"
                           y3="0.04607"
                           yFract="0.00781799"
                           z3="0.06262"
                           zFract="0.01135171"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45027"
                           xFract="0.75520179"
                           y3="1.68268"
                           yFract="0.28554738"
                           z3="1.34415"
                           zFract="0.24366651"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07526"
                           xFract="0.52186539"
                           y3="0.03183"
                           yFract="0.00540149"
                           z3="2.6871"
                           zFract="0.48711548"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50474"
                           xFract="0.76444524"
                           y3="1.56899"
                           yFract="0.26625442"
                           z3="4.16955"
                           zFract="0.7558529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.81108"
                           xFract="0.47703458"
                           y3="2.86469"
                           yFract="0.48613208"
                           z3="5.39281"
                           zFract="0.97760456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39604"
                           xFract="0.74599907"
                           y3="4.22709"
                           yFract="0.7173286"
                           z3="1.4601"
                           zFract="0.26468583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73501"
                           xFract="0.46412565"
                           y3="2.83402"
                           yFract="0.48092745"
                           z3="2.85675"
                           zFract="0.5178695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.44651"
                           xFract="0.75456373"
                           y3="4.38456"
                           yFract="0.74405094"
                           z3="4.06401"
                           zFract="0.73672069"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s6;s5s7;s2;s3s9;s2s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s7s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.395">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74057"
                           xFract="0.97416309"
                           y3="5.85207"
                           yFract="0.99308441"
                           z3="0.10091"
                           zFract="0.01829289"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40277"
                           xFract="0.23804722"
                           y3="1.41009"
                           yFract="0.23928941"
                           z3="1.33164"
                           zFract="0.2413987"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77014"
                           xFract="0.97918106"
                           y3="0.05937"
                           yFract="0.01007497"
                           z3="2.70903"
                           zFract="0.49109093"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40634"
                           xFract="0.23865305"
                           y3="1.2585"
                           yFract="0.2135649"
                           z3="4.16667"
                           zFract="0.75533082"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13991"
                           xFract="0.02374244"
                           y3="3.05615"
                           yFract="0.51862246"
                           z3="5.45928"
                           zFract="0.98965419"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49351"
                           xFract="0.25344562"
                           y3="4.46584"
                           yFract="0.75784399"
                           z3="1.43064"
                           zFract="0.25934535"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11674"
                           xFract="0.01981054"
                           y3="2.94219"
                           yFract="0.49928368"
                           z3="2.77799"
                           zFract="0.50359195"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58558"
                           xFract="0.26906971"
                           y3="4.5612"
                           yFract="0.77402639"
                           z3="4.11902"
                           zFract="0.74669286"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0631"
                           xFract="0.51980186"
                           y3="0.05163"
                           yFract="0.00876151"
                           z3="0.06939"
                           zFract="0.01257897"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4426"
                           xFract="0.75390021"
                           y3="1.68238"
                           yFract="0.28549647"
                           z3="1.34009"
                           zFract="0.24293051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07173"
                           xFract="0.52126635"
                           y3="0.03831"
                           yFract="0.00650113"
                           z3="2.68225"
                           zFract="0.48623627"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5015"
                           xFract="0.76389542"
                           y3="1.56927"
                           yFract="0.26630194"
                           z3="4.17371"
                           zFract="0.75660702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80153"
                           xFract="0.47541396"
                           y3="2.8555"
                           yFract="0.48457256"
                           z3="5.38719"
                           zFract="0.97658577"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40486"
                           xFract="0.74749581"
                           y3="4.22733"
                           yFract="0.71736933"
                           z3="1.46303"
                           zFract="0.26521698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74501"
                           xFract="0.46582263"
                           y3="2.8292"
                           yFract="0.4801095"
                           z3="2.85585"
                           zFract="0.51770635"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45668"
                           xFract="0.75628956"
                           y3="4.39072"
                           yFract="0.74509628"
                           z3="4.06413"
                           zFract="0.73674244"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s7;s2;s3s9;s2s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s7s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.396">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74697"
                           xFract="0.97524915"
                           y3="5.84482"
                           yFract="0.9918541"
                           z3="0.09677"
                           zFract="0.01754239"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40717"
                           xFract="0.2387939"
                           y3="1.41685"
                           yFract="0.24043657"
                           z3="1.33138"
                           zFract="0.24135157"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76854"
                           xFract="0.97890954"
                           y3="0.05224"
                           yFract="0.00886502"
                           z3="2.71561"
                           zFract="0.49228375"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40975"
                           xFract="0.23923172"
                           y3="1.26288"
                           yFract="0.21430818"
                           z3="4.17155"
                           zFract="0.75621546"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14048"
                           xFract="0.02383917"
                           y3="3.05713"
                           yFract="0.51878876"
                           z3="5.44878"
                           zFract="0.98775076"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48484"
                           xFract="0.25197434"
                           y3="4.46765"
                           yFract="0.75815115"
                           z3="1.43405"
                           zFract="0.25996351"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11219"
                           xFract="0.01903842"
                           y3="2.93886"
                           yFract="0.49871858"
                           z3="2.78253"
                           zFract="0.50441495"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58169"
                           xFract="0.26840959"
                           y3="4.56027"
                           yFract="0.77386857"
                           z3="4.11574"
                           zFract="0.74609827"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06252"
                           xFract="0.51970343"
                           y3="0.05672"
                           yFract="0.00962527"
                           z3="0.07587"
                           zFract="0.01375366"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43501"
                           xFract="0.7526122"
                           y3="1.68202"
                           yFract="0.28543538"
                           z3="1.33624"
                           zFract="0.24223259"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06831"
                           xFract="0.52068598"
                           y3="0.04513"
                           yFract="0.00765847"
                           z3="2.67769"
                           zFract="0.48540964"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49813"
                           xFract="0.76332354"
                           y3="1.56947"
                           yFract="0.26633588"
                           z3="4.17765"
                           zFract="0.75732126"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.79252"
                           xFract="0.47388498"
                           y3="2.84707"
                           yFract="0.48314201"
                           z3="5.38242"
                           zFract="0.97572107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41296"
                           xFract="0.74887036"
                           y3="4.22766"
                           yFract="0.71742533"
                           z3="1.4654"
                           zFract="0.26564661"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75551"
                           xFract="0.46760446"
                           y3="2.82459"
                           yFract="0.4793272"
                           z3="2.85448"
                           zFract="0.517458"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.46601"
                           xFract="0.75787284"
                           y3="4.39638"
                           yFract="0.74605677"
                           z3="4.06466"
                           zFract="0.73683852"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s7s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.397">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75335"
                           xFract="0.97633183"
                           y3="5.83737"
                           yFract="0.99058985"
                           z3="0.09247"
                           zFract="0.01676289"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41161"
                           xFract="0.23954735"
                           y3="1.42332"
                           yFract="0.24153452"
                           z3="1.33122"
                           zFract="0.24132256"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76709"
                           xFract="0.97866348"
                           y3="0.04497"
                           yFract="0.00763132"
                           z3="2.72191"
                           zFract="0.49342581"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41286"
                           xFract="0.23975948"
                           y3="1.2671"
                           yFract="0.2150243"
                           z3="4.1763"
                           zFract="0.75707654"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14093"
                           xFract="0.02391554"
                           y3="3.05794"
                           yFract="0.51892622"
                           z3="5.43858"
                           zFract="0.98590171"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4767"
                           xFract="0.250593"
                           y3="4.46967"
                           yFract="0.75849393"
                           z3="1.43714"
                           zFract="0.26052366"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10803"
                           xFract="0.01833247"
                           y3="2.93553"
                           yFract="0.49815349"
                           z3="2.78728"
                           zFract="0.50527603"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57736"
                           xFract="0.26767479"
                           y3="4.55985"
                           yFract="0.7737973"
                           z3="4.11253"
                           zFract="0.74551636"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06215"
                           xFract="0.51964065"
                           y3="0.06126"
                           yFract="0.0103957"
                           z3="0.08203"
                           zFract="0.01487034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42763"
                           xFract="0.75135983"
                           y3="1.68159"
                           yFract="0.28536241"
                           z3="1.33259"
                           zFract="0.24157092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0650"
                           xFract="0.52012428"
                           y3="0.05221"
                           yFract="0.00885993"
                           z3="2.67344"
                           zFract="0.4846392"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49466"
                           xFract="0.76273469"
                           y3="1.56955"
                           yFract="0.26634945"
                           z3="4.18137"
                           zFract="0.75799562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78408"
                           xFract="0.47245273"
                           y3="2.83952"
                           yFract="0.48186079"
                           z3="5.3785"
                           zFract="0.97501045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42032"
                           xFract="0.75011934"
                           y3="4.22808"
                           yFract="0.7174966"
                           z3="1.46718"
                           zFract="0.26596929"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76645"
                           xFract="0.46946095"
                           y3="2.82026"
                           yFract="0.4785924"
                           z3="2.85265"
                           zFract="0.51712626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47436"
                           xFract="0.75928982"
                           y3="4.40154"
                           yFract="0.74693241"
                           z3="4.06562"
                           zFract="0.73701255"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s7s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.398">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75971"
                           xFract="0.97741111"
                           y3="5.82983"
                           yFract="0.98931033"
                           z3="0.08806"
                           zFract="0.01596345"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41596"
                           xFract="0.24028554"
                           y3="1.42948"
                           yFract="0.24257986"
                           z3="1.3312"
                           zFract="0.24131894"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76583"
                           xFract="0.97844966"
                           y3="0.03771"
                           yFract="0.00639931"
                           z3="2.72788"
                           zFract="0.49450804"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41563"
                           xFract="0.24022954"
                           y3="1.27108"
                           yFract="0.2156997"
                           z3="4.18083"
                           zFract="0.75789773"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14124"
                           xFract="0.02396814"
                           y3="3.05855"
                           yFract="0.51902973"
                           z3="5.42876"
                           zFract="0.98412155"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46912"
                           xFract="0.24930668"
                           y3="4.47182"
                           yFract="0.75885879"
                           z3="1.43991"
                           zFract="0.26102581"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10428"
                           xFract="0.0176961"
                           y3="2.93215"
                           yFract="0.49757991"
                           z3="2.79219"
                           zFract="0.50616611"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5727"
                           xFract="0.266884"
                           y3="4.55992"
                           yFract="0.77380918"
                           z3="4.10938"
                           zFract="0.74494533"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06196"
                           xFract="0.5196084"
                           y3="0.06517"
                           yFract="0.01105922"
                           z3="0.08783"
                           zFract="0.01592176"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42058"
                           xFract="0.75016346"
                           y3="1.68111"
                           yFract="0.28528096"
                           z3="1.32913"
                           zFract="0.24094369"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06182"
                           xFract="0.51958464"
                           y3="0.05947"
                           yFract="0.01009194"
                           z3="2.66954"
                           zFract="0.48393221"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49113"
                           xFract="0.76213565"
                           y3="1.56946"
                           yFract="0.26633418"
                           z3="4.18488"
                           zFract="0.75863191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77628"
                           xFract="0.47112909"
                           y3="2.83297"
                           yFract="0.48074926"
                           z3="5.37545"
                           zFract="0.97445755"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42693"
                           xFract="0.75124104"
                           y3="4.22857"
                           yFract="0.71757975"
                           z3="1.46838"
                           zFract="0.26618683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77777"
                           xFract="0.47138194"
                           y3="2.81629"
                           yFract="0.4779187"
                           z3="2.85039"
                           zFract="0.51671656"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48162"
                           xFract="0.76052183"
                           y3="4.40618"
                           yFract="0.74771981"
                           z3="4.0670"
                           zFract="0.73726271"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s7s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.399">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.76606"
                           xFract="0.97848869"
                           y3="5.82229"
                           yFract="0.98803081"
                           z3="0.08359"
                           zFract="0.01515313"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4201"
                           xFract="0.24098809"
                           y3="1.4353"
                           yFract="0.2435675"
                           z3="1.33135"
                           zFract="0.24134613"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7648"
                           xFract="0.97827487"
                           y3="0.03058"
                           yFract="0.00518936"
                           z3="2.73347"
                           zFract="0.49552139"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41803"
                           xFract="0.24063682"
                           y3="1.27474"
                           yFract="0.21632079"
                           z3="4.18509"
                           zFract="0.75866998"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14142"
                           xFract="0.02399869"
                           y3="3.05897"
                           yFract="0.51910101"
                           z3="5.41938"
                           zFract="0.98242115"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46211"
                           xFract="0.2481171"
                           y3="4.47406"
                           yFract="0.75923891"
                           z3="1.4424"
                           zFract="0.26147719"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10096"
                           xFract="0.01713271"
                           y3="2.92868"
                           yFract="0.49699106"
                           z3="2.79723"
                           zFract="0.50707976"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56781"
                           xFract="0.26605418"
                           y3="4.56047"
                           yFract="0.77390251"
                           z3="4.10625"
                           zFract="0.74437793"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06193"
                           xFract="0.51960331"
                           y3="0.06838"
                           yFract="0.01160395"
                           z3="0.09324"
                           zFract="0.01690248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41397"
                           xFract="0.74904176"
                           y3="1.68057"
                           yFract="0.28518932"
                           z3="1.32586"
                           zFract="0.24035091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05877"
                           xFract="0.51906707"
                           y3="0.06684"
                           yFract="0.01134261"
                           z3="2.66602"
                           zFract="0.48329411"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48756"
                           xFract="0.76152983"
                           y3="1.56914"
                           yFract="0.26627988"
                           z3="4.18819"
                           zFract="0.75923195"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76915"
                           xFract="0.46991914"
                           y3="2.82752"
                           yFract="0.47982441"
                           z3="5.37326"
                           zFract="0.97406055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.43279"
                           xFract="0.75223547"
                           y3="4.22915"
                           yFract="0.71767818"
                           z3="1.46897"
                           zFract="0.26629378"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78941"
                           xFract="0.47335722"
                           y3="2.81275"
                           yFract="0.47731797"
                           z3="2.84772"
                           zFract="0.51623255"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4877"
                           xFract="0.76155359"
                           y3="4.41029"
                           yFract="0.74841727"
                           z3="4.0688"
                           zFract="0.73758902"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.400">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77241"
                           xFract="0.97956627"
                           y3="5.81483"
                           yFract="0.98676486"
                           z3="0.0791"
                           zFract="0.01433919"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42395"
                           xFract="0.24164143"
                           y3="1.44079"
                           yFract="0.24449914"
                           z3="1.3317"
                           zFract="0.24140958"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76403"
                           xFract="0.9781442"
                           y3="0.02374"
                           yFract="0.00402863"
                           z3="2.73864"
                           zFract="0.49645861"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42001"
                           xFract="0.24097282"
                           y3="1.27804"
                           yFract="0.2168808"
                           z3="4.18898"
                           zFract="0.75937516"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14144"
                           xFract="0.02400208"
                           y3="3.05916"
                           yFract="0.51913325"
                           z3="5.41049"
                           zFract="0.98080958"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45569"
                           xFract="0.24702764"
                           y3="4.47632"
                           yFract="0.75962243"
                           z3="1.44461"
                           zFract="0.26187782"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09806"
                           xFract="0.01664058"
                           y3="2.92509"
                           yFract="0.49638184"
                           z3="2.80235"
                           zFract="0.50800791"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56276"
                           xFract="0.2651972"
                           y3="4.56149"
                           yFract="0.7740756"
                           z3="4.10312"
                           zFract="0.74381052"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06204"
                           xFract="0.51962198"
                           y3="0.07083"
                           yFract="0.01201971"
                           z3="0.09823"
                           zFract="0.01780706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40789"
                           xFract="0.74800999"
                           y3="1.67997"
                           yFract="0.2850875"
                           z3="1.32274"
                           zFract="0.23978532"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05584"
                           xFract="0.51856985"
                           y3="0.07429"
                           yFract="0.01260686"
                           z3="2.66292"
                           zFract="0.48273214"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48399"
                           xFract="0.76092401"
                           y3="1.56856"
                           yFract="0.26618145"
                           z3="4.19132"
                           zFract="0.75979935"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76273"
                           xFract="0.46882968"
                           y3="2.82327"
                           yFract="0.47910319"
                           z3="5.37193"
                           zFract="0.97381945"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.43791"
                           xFract="0.75310433"
                           y3="4.22981"
                           yFract="0.71779018"
                           z3="1.46897"
                           zFract="0.26629378"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.80132"
                           xFract="0.47537832"
                           y3="2.80971"
                           yFract="0.47680209"
                           z3="2.84469"
                           zFract="0.51568327"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49251"
                           xFract="0.76236984"
                           y3="4.41387"
                           yFract="0.74902479"
                           z3="4.07102"
                           zFract="0.73799146"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s8s10s12s13s14;s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.401">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77875"
                           xFract="0.98064216"
                           y3="5.80752"
                           yFract="0.98552437"
                           z3="0.07463"
                           zFract="0.01352887"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42742"
                           xFract="0.24223028"
                           y3="1.44592"
                           yFract="0.24536969"
                           z3="1.33227"
                           zFract="0.24151291"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76354"
                           xFract="0.97806105"
                           y3="0.01726"
                           yFract="0.00292899"
                           z3="2.74339"
                           zFract="0.49731968"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42156"
                           xFract="0.24123585"
                           y3="1.28092"
                           yFract="0.21736953"
                           z3="4.19248"
                           zFract="0.76000963"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14132"
                           xFract="0.02398172"
                           y3="3.05912"
                           yFract="0.51912646"
                           z3="5.40214"
                           zFract="0.97929589"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44987"
                           xFract="0.24604"
                           y3="4.47855"
                           yFract="0.76000085"
                           z3="1.44657"
                           zFract="0.26223313"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09559"
                           xFract="0.01622143"
                           y3="2.92135"
                           yFract="0.49574717"
                           z3="2.80753"
                           zFract="0.50894694"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55764"
                           xFract="0.26432835"
                           y3="4.56294"
                           yFract="0.77432166"
                           z3="4.09997"
                           zFract="0.74323949"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06225"
                           xFract="0.51965762"
                           y3="0.07247"
                           yFract="0.01229801"
                           z3="0.10278"
                           zFract="0.01863188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40243"
                           xFract="0.74708344"
                           y3="1.67931"
                           yFract="0.2849755"
                           z3="1.31977"
                           zFract="0.23924692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05304"
                           xFract="0.5180947"
                           y3="0.08174"
                           yFract="0.01387111"
                           z3="2.66025"
                           zFract="0.48224813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48042"
                           xFract="0.76031819"
                           y3="1.56765"
                           yFract="0.26602703"
                           z3="4.19428"
                           zFract="0.76033594"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.75704"
                           xFract="0.4678641"
                           y3="2.82031"
                           yFract="0.47860089"
                           z3="5.37146"
                           zFract="0.97373425"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44229"
                           xFract="0.7538476"
                           y3="4.23055"
                           yFract="0.71791576"
                           z3="1.46836"
                           zFract="0.2661832"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81347"
                           xFract="0.47744015"
                           y3="2.80722"
                           yFract="0.47637954"
                           z3="2.8413"
                           zFract="0.51506874"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49597"
                           xFract="0.76295699"
                           y3="4.41691"
                           yFract="0.74954067"
                           z3="4.07366"
                           zFract="0.73847003"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s8s10s12s13s14;s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.402">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7851"
                           xFract="0.98171974"
                           y3="5.80044"
                           yFract="0.98432291"
                           z3="0.0702"
                           zFract="0.0127258"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43042"
                           xFract="0.24273937"
                           y3="1.45069"
                           yFract="0.24617915"
                           z3="1.3331"
                           zFract="0.24166337"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76334"
                           xFract="0.97802711"
                           y3="0.01125"
                           yFract="0.0019091"
                           z3="2.74767"
                           zFract="0.49809556"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42267"
                           xFract="0.24142421"
                           y3="1.28335"
                           yFract="0.21778189"
                           z3="4.19551"
                           zFract="0.76055891"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14103"
                           xFract="0.02393251"
                           y3="3.05883"
                           yFract="0.51907725"
                           z3="5.39438"
                           zFract="0.97788917"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44465"
                           xFract="0.24515418"
                           y3="4.4807"
                           yFract="0.7603657"
                           z3="1.44831"
                           zFract="0.26254855"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09351"
                           xFract="0.01586846"
                           y3="2.91743"
                           yFract="0.49508195"
                           z3="2.81272"
                           zFract="0.50988778"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55253"
                           xFract="0.26346119"
                           y3="4.56481"
                           yFract="0.774639"
                           z3="4.09674"
                           zFract="0.74265396"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06255"
                           xFract="0.51970852"
                           y3="0.07325"
                           yFract="0.01243038"
                           z3="0.10687"
                           zFract="0.01937331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39768"
                           xFract="0.74627738"
                           y3="1.6786"
                           yFract="0.28485502"
                           z3="1.31691"
                           zFract="0.23872846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05037"
                           xFract="0.5176416"
                           y3="0.08916"
                           yFract="0.01513027"
                           z3="2.65804"
                           zFract="0.4818475"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47687"
                           xFract="0.75971576"
                           y3="1.56638"
                           yFract="0.26581151"
                           z3="4.19709"
                           zFract="0.76084533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7521"
                           xFract="0.46702579"
                           y3="2.81872"
                           yFract="0.47833107"
                           z3="5.37181"
                           zFract="0.97379769"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44594"
                           xFract="0.754467"
                           y3="4.23138"
                           yFract="0.71805661"
                           z3="1.46715"
                           zFract="0.26596385"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.82582"
                           xFract="0.47953592"
                           y3="2.80535"
                           yFract="0.47606221"
                           z3="2.83761"
                           zFract="0.51439982"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49799"
                           xFract="0.76329978"
                           y3="4.41941"
                           yFract="0.74996491"
                           z3="4.0767"
                           zFract="0.73902112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s8s10s12s13s14;s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.403">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79146"
                           xFract="0.98279902"
                           y3="5.79364"
                           yFract="0.98316896"
                           z3="0.06584"
                           zFract="0.01193543"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4329"
                           xFract="0.24316022"
                           y3="1.45511"
                           yFract="0.24692922"
                           z3="1.3342"
                           zFract="0.24186278"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76344"
                           xFract="0.97804408"
                           y3="0.00578"
                           yFract="0.00098085"
                           z3="2.75148"
                           zFract="0.49878623"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42334"
                           xFract="0.24153791"
                           y3="1.2853"
                           yFract="0.2181128"
                           z3="4.19804"
                           zFract="0.76101755"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1406"
                           xFract="0.02385953"
                           y3="3.0583"
                           yFract="0.51898731"
                           z3="5.38725"
                           zFract="0.97659665"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44004"
                           xFract="0.24437187"
                           y3="4.48272"
                           yFract="0.76070849"
                           z3="1.44984"
                           zFract="0.26282591"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09183"
                           xFract="0.01558336"
                           y3="2.91332"
                           yFract="0.4943845"
                           z3="2.81791"
                           zFract="0.51082861"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54748"
                           xFract="0.26260422"
                           y3="4.56708"
                           yFract="0.77502421"
                           z3="4.09343"
                           zFract="0.74205393"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06291"
                           xFract="0.51976962"
                           y3="0.07312"
                           yFract="0.01240832"
                           z3="0.11048"
                           zFract="0.02002773"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39374"
                           xFract="0.74560877"
                           y3="1.67781"
                           yFract="0.28472095"
                           z3="1.31414"
                           zFract="0.23822632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04782"
                           xFract="0.51720887"
                           y3="0.09651"
                           yFract="0.01637755"
                           z3="2.65631"
                           zFract="0.48153389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47336"
                           xFract="0.75912012"
                           y3="1.5647"
                           yFract="0.26552642"
                           z3="4.19978"
                           zFract="0.76133297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74793"
                           xFract="0.46631815"
                           y3="2.81858"
                           yFract="0.47830731"
                           z3="5.37299"
                           zFract="0.9740116"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44889"
                           xFract="0.75496761"
                           y3="4.23229"
                           yFract="0.71821103"
                           z3="1.46534"
                           zFract="0.26563574"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83836"
                           xFract="0.48166394"
                           y3="2.80414"
                           yFract="0.47585687"
                           z3="2.83363"
                           zFract="0.51367832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4985"
                           xFract="0.76338633"
                           y3="4.42135"
                           yFract="0.75029413"
                           z3="4.08014"
                           zFract="0.73964472"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s8s10s12s13s14;s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.404">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79786"
                           xFract="0.98388508"
                           y3="5.78716"
                           yFract="0.98206932"
                           z3="0.06156"
                           zFract="0.01115955"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4348"
                           xFract="0.24348265"
                           y3="1.45918"
                           yFract="0.24761989"
                           z3="1.33559"
                           zFract="0.24211476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76384"
                           xFract="0.97811196"
                           y3="0.0009"
                           yFract="0.00015273"
                           z3="2.7548"
                           zFract="0.49938808"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42359"
                           xFract="0.24158034"
                           y3="1.28675"
                           yFract="0.21835887"
                           z3="4.20005"
                           zFract="0.76138192"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1400"
                           xFract="0.02375772"
                           y3="3.0575"
                           yFract="0.51885155"
                           z3="5.38079"
                           zFract="0.97542558"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43605"
                           xFract="0.24369477"
                           y3="4.48457"
                           yFract="0.76102243"
                           z3="1.4512"
                           zFract="0.26307245"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09051"
                           xFract="0.01535936"
                           y3="2.90899"
                           yFract="0.4936497"
                           z3="2.82308"
                           zFract="0.51176583"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54255"
                           xFract="0.26176761"
                           y3="4.56972"
                           yFract="0.77547222"
                           z3="4.08998"
                           zFract="0.74142851"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06329"
                           xFract="0.5198341"
                           y3="0.07202"
                           yFract="0.01222165"
                           z3="0.1136"
                           zFract="0.02059332"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39067"
                           xFract="0.7450878"
                           y3="1.67696"
                           yFract="0.28457671"
                           z3="1.31143"
                           zFract="0.23773505"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0454"
                           xFract="0.5167982"
                           y3="0.10378"
                           yFract="0.01761126"
                           z3="2.65509"
                           zFract="0.48131273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46987"
                           xFract="0.75852787"
                           y3="1.56257"
                           yFract="0.26516496"
                           z3="4.20238"
                           zFract="0.7618043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74454"
                           xFract="0.46574287"
                           y3="2.81997"
                           yFract="0.47854319"
                           z3="5.37497"
                           zFract="0.97437054"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45113"
                           xFract="0.75534773"
                           y3="4.2333"
                           yFract="0.71838243"
                           z3="1.46292"
                           zFract="0.26519704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85106"
                           xFract="0.4838191"
                           y3="2.80365"
                           yFract="0.47577372"
                           z3="2.82941"
                           zFract="0.51291333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49741"
                           xFract="0.76320136"
                           y3="4.42272"
                           yFract="0.75052662"
                           z3="4.08398"
                           zFract="0.74034084"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s3s9;s2s4s9s10;s3s11;s4s5s8s12;s1s10;s2s4s6s8s10s12s13s14;s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.405">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8043"
                           xFract="0.98497794"
                           y3="5.78106"
                           yFract="0.98103416"
                           z3="0.05737"
                           zFract="0.01039999"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43607"
                           xFract="0.24369817"
                           y3="1.4629"
                           yFract="0.24825116"
                           z3="1.33729"
                           zFract="0.24242293"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76452"
                           xFract="0.97822735"
                           y3="5.8895"
                           yFract="0.99943621"
                           z3="2.7576"
                           zFract="0.49989566"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42343"
                           xFract="0.24155318"
                           y3="1.2877"
                           yFract="0.21852008"
                           z3="4.2015"
                           zFract="0.76164477"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13924"
                           xFract="0.02362875"
                           y3="3.05643"
                           yFract="0.51866997"
                           z3="5.37503"
                           zFract="0.97438141"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43271"
                           xFract="0.24312798"
                           y3="4.4862"
                           yFract="0.76129904"
                           z3="1.4524"
                           zFract="0.26328998"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08954"
                           xFract="0.01519476"
                           y3="2.90445"
                           yFract="0.49287928"
                           z3="2.82819"
                           zFract="0.51269217"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53781"
                           xFract="0.26096324"
                           y3="4.5727"
                           yFract="0.77597792"
                           z3="4.08636"
                           zFract="0.74077228"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06368"
                           xFract="0.51990028"
                           y3="0.06992"
                           yFract="0.01186528"
                           z3="0.11621"
                           zFract="0.02106646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38858"
                           xFract="0.74473313"
                           y3="1.67602"
                           yFract="0.2844172"
                           z3="1.30873"
                           zFract="0.23724559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0431"
                           xFract="0.5164079"
                           y3="0.11094"
                           yFract="0.01882629"
                           z3="2.6544"
                           zFract="0.48118764"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46642"
                           xFract="0.75794242"
                           y3="1.55993"
                           yFract="0.26471696"
                           z3="4.20491"
                           zFract="0.76226294"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74195"
                           xFract="0.46530335"
                           y3="2.82297"
                           yFract="0.47905228"
                           z3="5.37775"
                           zFract="0.97487449"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45269"
                           xFract="0.75561246"
                           y3="4.23439"
                           yFract="0.7185674"
                           z3="1.45988"
                           zFract="0.26464595"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86391"
                           xFract="0.48599972"
                           y3="2.80395"
                           yFract="0.47582463"
                           z3="2.82497"
                           zFract="0.51210845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49464"
                           xFract="0.76273129"
                           y3="4.42352"
                           yFract="0.75066237"
                           z3="4.08822"
                           zFract="0.74110946"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s1s3s10;s2s4s6s8s10s12s13s14;s3s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.406">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81078"
                           xFract="0.98607758"
                           y3="5.77537"
                           yFract="0.98006858"
                           z3="0.05329"
                           zFract="0.00966037"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43666"
                           xFract="0.24379829"
                           y3="1.46627"
                           yFract="0.24882305"
                           z3="1.3393"
                           zFract="0.2427873"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76546"
                           xFract="0.97838687"
                           y3="5.88597"
                           yFract="0.99883717"
                           z3="2.75989"
                           zFract="0.50031079"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4229"
                           xFract="0.24146324"
                           y3="1.28817"
                           yFract="0.21859984"
                           z3="4.20238"
                           zFract="0.7618043"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13831"
                           xFract="0.02347093"
                           y3="3.05507"
                           yFract="0.51843918"
                           z3="5.37001"
                           zFract="0.97347139"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43001"
                           xFract="0.2426698"
                           y3="4.48756"
                           yFract="0.76152983"
                           z3="1.45348"
                           zFract="0.26348577"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08888"
                           xFract="0.01508276"
                           y3="2.89968"
                           yFract="0.49206982"
                           z3="2.83323"
                           zFract="0.51360581"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53331"
                           xFract="0.2601996"
                           y3="4.57601"
                           yFract="0.77653962"
                           z3="4.08254"
                           zFract="0.74007979"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06405"
                           xFract="0.51996307"
                           y3="0.06677"
                           yFract="0.01133073"
                           z3="0.11831"
                           zFract="0.02144715"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38753"
                           xFract="0.74455494"
                           y3="1.67499"
                           yFract="0.28424241"
                           z3="1.30601"
                           zFract="0.23675251"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04093"
                           xFract="0.51603965"
                           y3="0.11798"
                           yFract="0.02002097"
                           z3="2.65425"
                           zFract="0.48116045"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46299"
                           xFract="0.75736035"
                           y3="1.55673"
                           yFract="0.26417392"
                           z3="4.20741"
                           zFract="0.76271613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74015"
                           xFract="0.4649979"
                           y3="2.82764"
                           yFract="0.47984477"
                           z3="5.38131"
                           zFract="0.97551985"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45358"
                           xFract="0.75576349"
                           y3="4.2356"
                           yFract="0.71877273"
                           z3="1.45622"
                           zFract="0.26398247"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87692"
                           xFract="0.48820749"
                           y3="2.80506"
                           yFract="0.47601299"
                           z3="2.82034"
                           zFract="0.51126912"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49012"
                           xFract="0.76196426"
                           y3="4.42373"
                           yFract="0.75069801"
                           z3="4.09285"
                           zFract="0.74194878"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s1s3s10;s2s4s6s8s10s12s13s14;s3s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.407">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81733"
                           xFract="0.9871891"
                           y3="5.77014"
                           yFract="0.97918106"
                           z3="0.04932"
                           zFract="0.00894069"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43654"
                           xFract="0.24377792"
                           y3="1.46931"
                           yFract="0.24933893"
                           z3="1.34164"
                           zFract="0.24321149"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76664"
                           xFract="0.97858711"
                           y3="5.88315"
                           yFract="0.99835862"
                           z3="2.76164"
                           zFract="0.50062803"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42204"
                           xFract="0.2413173"
                           y3="1.28815"
                           yFract="0.21859644"
                           z3="4.20267"
                           zFract="0.76185687"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13722"
                           xFract="0.02328596"
                           y3="3.05342"
                           yFract="0.51815918"
                           z3="5.36577"
                           zFract="0.97270277"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42799"
                           xFract="0.24232701"
                           y3="4.4886"
                           yFract="0.76170632"
                           z3="1.45445"
                           zFract="0.26366161"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0885"
                           xFract="0.01501827"
                           y3="2.89469"
                           yFract="0.49122302"
                           z3="2.8382"
                           zFract="0.51450677"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52911"
                           xFract="0.25948687"
                           y3="4.57959"
                           yFract="0.77714714"
                           z3="4.07847"
                           zFract="0.73934199"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06435"
                           xFract="0.52001398"
                           y3="0.06251"
                           yFract="0.01060782"
                           z3="0.11989"
                           zFract="0.02173357"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38763"
                           xFract="0.74457191"
                           y3="1.67382"
                           yFract="0.28404386"
                           z3="1.30323"
                           zFract="0.23624856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03889"
                           xFract="0.51569347"
                           y3="0.12487"
                           yFract="0.02119019"
                           z3="2.65467"
                           zFract="0.48123659"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45958"
                           xFract="0.75678168"
                           y3="1.55292"
                           yFract="0.26352737"
                           z3="4.20991"
                           zFract="0.76316933"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.73915"
                           xFract="0.4648282"
                           y3="2.83407"
                           yFract="0.48093593"
                           z3="5.38566"
                           zFract="0.97630841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45381"
                           xFract="0.75580253"
                           y3="4.23691"
                           yFract="0.71899503"
                           z3="1.45191"
                           zFract="0.26320116"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89008"
                           xFract="0.49044072"
                           y3="2.80707"
                           yFract="0.47635409"
                           z3="2.81554"
                           zFract="0.51039898"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48375"
                           xFract="0.76088328"
                           y3="4.42335"
                           yFract="0.75063352"
                           z3="4.09786"
                           zFract="0.74285699"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s1s3s10;s2s4s6s8s10s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.408">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82393"
                           xFract="0.98830911"
                           y3="5.7654"
                           yFract="0.97837669"
                           z3="0.04547"
                           zFract="0.00824277"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43566"
                           xFract="0.24362859"
                           y3="1.47201"
                           yFract="0.24979711"
                           z3="1.3443"
                           zFract="0.2436937"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76801"
                           xFract="0.9788196"
                           y3="5.88109"
                           yFract="0.99800905"
                           z3="2.76283"
                           zFract="0.50084375"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4209"
                           xFract="0.24112385"
                           y3="1.28769"
                           yFract="0.21851838"
                           z3="4.20237"
                           zFract="0.76180249"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13596"
                           xFract="0.02307214"
                           y3="3.05146"
                           yFract="0.51782657"
                           z3="5.36234"
                           zFract="0.97208098"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42667"
                           xFract="0.24210301"
                           y3="4.48929"
                           yFract="0.76182341"
                           z3="1.45533"
                           zFract="0.26382113"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08837"
                           xFract="0.01499621"
                           y3="2.8895"
                           yFract="0.49034229"
                           z3="2.84307"
                           zFract="0.5153896"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52525"
                           xFract="0.25883183"
                           y3="4.58343"
                           yFract="0.77779878"
                           z3="4.07412"
                           zFract="0.73855342"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06455"
                           xFract="0.52004792"
                           y3="0.05711"
                           yFract="0.00969145"
                           z3="0.12093"
                           zFract="0.0219221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38896"
                           xFract="0.74479761"
                           y3="1.67249"
                           yFract="0.28381816"
                           z3="1.30034"
                           zFract="0.23572466"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03697"
                           xFract="0.51536765"
                           y3="0.1316"
                           yFract="0.02233225"
                           z3="2.65569"
                           zFract="0.48142149"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45616"
                           xFract="0.75620132"
                           y3="1.54845"
                           yFract="0.26276882"
                           z3="4.21244"
                           zFract="0.76362797"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.73896"
                           xFract="0.46479596"
                           y3="2.84233"
                           yFract="0.48233764"
                           z3="5.39079"
                           zFract="0.97723837"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4534"
                           xFract="0.75573295"
                           y3="4.23836"
                           yFract="0.7192411"
                           z3="1.44694"
                           zFract="0.2623002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90338"
                           xFract="0.4926977"
                           y3="2.8100"
                           yFract="0.4768513"
                           z3="2.8106"
                           zFract="0.50950346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47545"
                           xFract="0.75947479"
                           y3="4.42236"
                           yFract="0.75046552"
                           z3="4.10324"
                           zFract="0.74383227"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s1s3s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.409">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8306"
                           xFract="0.989441"
                           y3="5.76117"
                           yFract="0.97765887"
                           z3="0.04174"
                           zFract="0.0075666"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43402"
                           xFract="0.24335029"
                           y3="1.47437"
                           yFract="0.2501976"
                           z3="1.34729"
                           zFract="0.24423572"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76952"
                           xFract="0.97907584"
                           y3="5.87979"
                           yFract="0.99778844"
                           z3="2.76345"
                           zFract="0.50095615"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41957"
                           xFract="0.24089815"
                           y3="1.28683"
                           yFract="0.21837244"
                           z3="4.20149"
                           zFract="0.76164296"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13453"
                           xFract="0.02282947"
                           y3="3.0492"
                           yFract="0.51744306"
                           z3="5.35978"
                           zFract="0.9716169"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42607"
                           xFract="0.24200119"
                           y3="4.48957"
                           yFract="0.76187092"
                           z3="1.45616"
                           zFract="0.26397159"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08844"
                           xFract="0.01500809"
                           y3="2.88413"
                           yFract="0.48943101"
                           z3="2.84783"
                           zFract="0.51625249"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5218"
                           xFract="0.25824637"
                           y3="4.58748"
                           yFract="0.77848605"
                           z3="4.06947"
                           zFract="0.73771047"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06462"
                           xFract="0.5200598"
                           y3="0.05051"
                           yFract="0.00857144"
                           z3="0.12144"
                           zFract="0.02201455"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3916"
                           xFract="0.74524561"
                           y3="1.67096"
                           yFract="0.28355852"
                           z3="1.2973"
                           zFract="0.23517357"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0352"
                           xFract="0.51506728"
                           y3="0.13815"
                           yFract="0.02344377"
                           z3="2.65731"
                           zFract="0.48171517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45272"
                           xFract="0.75561755"
                           y3="1.54328"
                           yFract="0.26189149"
                           z3="4.21503"
                           zFract="0.76409748"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.73958"
                           xFract="0.46490117"
                           y3="2.85249"
                           yFract="0.48406177"
                           z3="5.39671"
                           zFract="0.97831155"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45236"
                           xFract="0.75555646"
                           y3="4.23995"
                           yFract="0.71951092"
                           z3="1.44128"
                           zFract="0.26127416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9168"
                           xFract="0.49497505"
                           y3="2.81393"
                           yFract="0.47751821"
                           z3="2.80554"
                           zFract="0.50858619"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.46514"
                           xFract="0.7577252"
                           y3="4.42076"
                           yFract="0.75019401"
                           z3="4.1090"
                           zFract="0.74487644"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s1s3s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.410">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83731"
                           xFract="0.99057967"
                           y3="5.7575"
                           yFract="0.97703607"
                           z3="0.03814"
                           zFract="0.00691399"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43159"
                           xFract="0.24293792"
                           y3="1.47641"
                           yFract="0.25054378"
                           z3="1.35058"
                           zFract="0.24483213"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77111"
                           xFract="0.97934566"
                           y3="5.87925"
                           yFract="0.9976968"
                           z3="2.76347"
                           zFract="0.50095977"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41811"
                           xFract="0.24065039"
                           y3="1.28561"
                           yFract="0.21816541"
                           z3="4.20003"
                           zFract="0.76137829"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13294"
                           xFract="0.02255965"
                           y3="3.04662"
                           yFract="0.51700524"
                           z3="5.35811"
                           zFract="0.97131417"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42624"
                           xFract="0.24203004"
                           y3="4.48939"
                           yFract="0.76184038"
                           z3="1.45695"
                           zFract="0.2641148"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08868"
                           xFract="0.01504882"
                           y3="2.87861"
                           yFract="0.48849428"
                           z3="2.85246"
                           zFract="0.51709181"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51881"
                           xFract="0.25773898"
                           y3="4.5917"
                           yFract="0.77920218"
                           z3="4.06446"
                           zFract="0.73680227"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0645"
                           xFract="0.52003944"
                           y3="0.04268"
                           yFract="0.00724271"
                           z3="0.12141"
                           zFract="0.02200911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39566"
                           xFract="0.74593459"
                           y3="1.66918"
                           yFract="0.28325646"
                           z3="1.29406"
                           zFract="0.23458623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03358"
                           xFract="0.51479237"
                           y3="0.14451"
                           yFract="0.02452305"
                           z3="2.65956"
                           zFract="0.48212305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44925"
                           xFract="0.7550287"
                           y3="1.53736"
                           yFract="0.26088687"
                           z3="4.21772"
                           zFract="0.76458512"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7410"
                           xFract="0.46514214"
                           y3="2.86462"
                           yFract="0.4861202"
                           z3="5.40343"
                           zFract="0.97952974"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45071"
                           xFract="0.75527646"
                           y3="4.24171"
                           yFract="0.71980959"
                           z3="1.43493"
                           zFract="0.26012304"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93034"
                           xFract="0.49727276"
                           y3="2.8189"
                           yFract="0.47836161"
                           z3="2.80038"
                           zFract="0.50765079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45275"
                           xFract="0.75562265"
                           y3="4.41854"
                           yFract="0.74981728"
                           z3="4.11512"
                           zFract="0.74598587"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s1s3s10;s2s4s6s8s10s11s12s13s14;s3s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.411">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84404"
                           xFract="0.99172174"
                           y3="5.75441"
                           yFract="0.97651171"
                           z3="0.03467"
                           zFract="0.00628495"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42837"
                           xFract="0.24239149"
                           y3="1.4781"
                           yFract="0.25083057"
                           z3="1.35416"
                           zFract="0.24548111"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77271"
                           xFract="0.97961718"
                           y3="5.87949"
                           yFract="0.99773753"
                           z3="2.76288"
                           zFract="0.50085282"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41662"
                           xFract="0.24039754"
                           y3="1.28411"
                           yFract="0.21791086"
                           z3="4.19803"
                           zFract="0.76101573"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13119"
                           xFract="0.02226268"
                           y3="3.04374"
                           yFract="0.51651651"
                           z3="5.35738"
                           zFract="0.97118183"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42721"
                           xFract="0.24219464"
                           y3="4.48869"
                           yFract="0.76172159"
                           z3="1.45773"
                           zFract="0.2642562"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08901"
                           xFract="0.01510482"
                           y3="2.87299"
                           yFract="0.48754058"
                           z3="2.85695"
                           zFract="0.51790576"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51633"
                           xFract="0.25731813"
                           y3="4.59601"
                           yFract="0.77993358"
                           z3="4.05907"
                           zFract="0.73582517"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06414"
                           xFract="0.51997834"
                           y3="0.03359"
                           yFract="0.00570015"
                           z3="0.12085"
                           zFract="0.0219076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40121"
                           xFract="0.74687641"
                           y3="1.6671"
                           yFract="0.28290349"
                           z3="1.29057"
                           zFract="0.23395356"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03215"
                           xFract="0.51454971"
                           y3="0.15064"
                           yFract="0.0255633"
                           z3="2.66244"
                           zFract="0.48264513"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44572"
                           xFract="0.75442967"
                           y3="1.53066"
                           yFract="0.2597499"
                           z3="4.22053"
                           zFract="0.76509452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74322"
                           xFract="0.46551887"
                           y3="2.87876"
                           yFract="0.48851973"
                           z3="5.41095"
                           zFract="0.98089296"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44848"
                           xFract="0.75489803"
                           y3="4.24366"
                           yFract="0.7201405"
                           z3="1.42787"
                           zFract="0.2588432"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94394"
                           xFract="0.49958065"
                           y3="2.82494"
                           yFract="0.47938659"
                           z3="2.79516"
                           zFract="0.50670451"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.43824"
                           xFract="0.75316033"
                           y3="4.4157"
                           yFract="0.74933534"
                           z3="4.12158"
                           zFract="0.74715694"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s1s3s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.412">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85074"
                           xFract="0.99285871"
                           y3="5.75192"
                           yFract="0.97608916"
                           z3="0.03134"
                           zFract="0.00568129"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4244"
                           xFract="0.24171779"
                           y3="1.47944"
                           yFract="0.25105797"
                           z3="1.35798"
                           zFract="0.2461736"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77423"
                           xFract="0.97987512"
                           y3="5.88049"
                           yFract="0.99790723"
                           z3="2.76165"
                           zFract="0.50062984"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41521"
                           xFract="0.24015827"
                           y3="1.28241"
                           yFract="0.21762238"
                           z3="4.19552"
                           zFract="0.76056072"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12928"
                           xFract="0.02193855"
                           y3="3.04057"
                           yFract="0.51597856"
                           z3="5.35763"
                           zFract="0.97122715"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42899"
                           xFract="0.24249671"
                           y3="4.48742"
                           yFract="0.76150607"
                           z3="1.45852"
                           zFract="0.26439941"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08939"
                           xFract="0.0151693"
                           y3="2.86734"
                           yFract="0.48658178"
                           z3="2.86127"
                           zFract="0.51868888"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51441"
                           xFract="0.25699231"
                           y3="4.60036"
                           yFract="0.78067176"
                           z3="4.05327"
                           zFract="0.73477375"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0635"
                           xFract="0.51986974"
                           y3="0.02325"
                           yFract="0.00394548"
                           z3="0.11978"
                           zFract="0.02171363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40831"
                           xFract="0.74808127"
                           y3="1.66465"
                           yFract="0.28248773"
                           z3="1.28681"
                           zFract="0.23327195"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03091"
                           xFract="0.51433928"
                           y3="0.15652"
                           yFract="0.02656113"
                           z3="2.66592"
                           zFract="0.48327598"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44212"
                           xFract="0.75381876"
                           y3="1.52314"
                           yFract="0.25847377"
                           z3="4.22349"
                           zFract="0.7656311"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74621"
                           xFract="0.46602627"
                           y3="2.89492"
                           yFract="0.49126205"
                           z3="5.41927"
                           zFract="0.98240121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44571"
                           xFract="0.75442797"
                           y3="4.24582"
                           yFract="0.72050704"
                           z3="1.42011"
                           zFract="0.25743648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95755"
                           xFract="0.50189024"
                           y3="2.83208"
                           yFract="0.48059823"
                           z3="2.7899"
                           zFract="0.50575098"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42161"
                           xFract="0.75033825"
                           y3="4.41224"
                           yFract="0.74874818"
                           z3="4.12835"
                           zFract="0.7483842"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s1s3s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.413">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85738"
                           xFract="0.99398551"
                           y3="5.75006"
                           yFract="0.97577352"
                           z3="0.02817"
                           zFract="0.00510664"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4197"
                           xFract="0.24092021"
                           y3="1.48043"
                           yFract="0.25122597"
                           z3="1.36201"
                           zFract="0.24690415"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77556"
                           xFract="0.98010082"
                           y3="5.88221"
                           yFract="0.99819911"
                           z3="2.75977"
                           zFract="0.50028904"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41399"
                           xFract="0.23995124"
                           y3="1.2806"
                           yFract="0.21731522"
                           z3="4.19255"
                           zFract="0.76002232"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12724"
                           xFract="0.02159237"
                           y3="3.03713"
                           yFract="0.5153948"
                           z3="5.35887"
                           zFract="0.97145194"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43162"
                           xFract="0.24294301"
                           y3="4.48555"
                           yFract="0.76118874"
                           z3="1.45936"
                           zFract="0.26455169"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08974"
                           xFract="0.0152287"
                           y3="2.86175"
                           yFract="0.48563317"
                           z3="2.86542"
                           zFract="0.51944119"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5131"
                           xFract="0.25677"
                           y3="4.60465"
                           yFract="0.78139977"
                           z3="4.04706"
                           zFract="0.73364801"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06251"
                           xFract="0.51970174"
                           y3="0.01171"
                           yFract="0.00198716"
                           z3="0.11822"
                           zFract="0.02143083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4170"
                           xFract="0.74955594"
                           y3="1.6618"
                           yFract="0.28200409"
                           z3="1.28273"
                           zFract="0.23253233"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02991"
                           xFract="0.51416958"
                           y3="0.16212"
                           yFract="0.02751144"
                           z3="2.66998"
                           zFract="0.48401198"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43842"
                           xFract="0.75319087"
                           y3="1.51483"
                           yFract="0.25706358"
                           z3="4.22662"
                           zFract="0.76619851"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74996"
                           xFract="0.46666264"
                           y3="2.91306"
                           yFract="0.49434037"
                           z3="5.42839"
                           zFract="0.98405447"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44244"
                           xFract="0.75387306"
                           y3="4.24822"
                           yFract="0.72091432"
                           z3="1.41167"
                           zFract="0.25590648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97111"
                           xFract="0.50419134"
                           y3="2.84028"
                           yFract="0.48198976"
                           z3="2.78462"
                           zFract="0.50479383"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40291"
                           xFract="0.7471649"
                           y3="4.4082"
                           yFract="0.7480626"
                           z3="4.13538"
                           zFract="0.74965859"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s2;s9;s2s4s9s10;s11;s4s5s8s12;s1s3s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.414">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.86387"
                           xFract="0.99508685"
                           y3="5.74883"
                           yFract="0.97556479"
                           z3="0.02517"
                           zFract="0.0045628"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41437"
                           xFract="0.24001572"
                           y3="1.48106"
                           yFract="0.25133288"
                           z3="1.36617"
                           zFract="0.24765827"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77661"
                           xFract="0.980279"
                           y3="5.88461"
                           yFract="0.99860638"
                           z3="2.75723"
                           zFract="0.49982859"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41309"
                           xFract="0.23979851"
                           y3="1.27879"
                           yFract="0.21700807"
                           z3="4.18918"
                           zFract="0.75941141"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12509"
                           xFract="0.02122752"
                           y3="3.03346"
                           yFract="0.51477201"
                           z3="5.36111"
                           zFract="0.97185801"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43507"
                           xFract="0.24352847"
                           y3="4.48305"
                           yFract="0.76076449"
                           z3="1.46027"
                           zFract="0.26471665"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08998"
                           xFract="0.01526942"
                           y3="2.85633"
                           yFract="0.48471341"
                           z3="2.86936"
                           zFract="0.52015543"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51244"
                           xFract="0.256658"
                           y3="4.60878"
                           yFract="0.78210062"
                           z3="4.04043"
                           zFract="0.73244612"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06109"
                           xFract="0.51946077"
                           y3="5.89186"
                           yFract="0.99983669"
                           z3="0.11621"
                           zFract="0.02106646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42726"
                           xFract="0.75129704"
                           y3="1.65848"
                           yFract="0.28144069"
                           z3="1.27832"
                           zFract="0.23173289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02918"
                           xFract="0.5140457"
                           y3="0.16739"
                           yFract="0.02840574"
                           z3="2.67458"
                           zFract="0.48484586"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43462"
                           xFract="0.75254602"
                           y3="1.50574"
                           yFract="0.25552102"
                           z3="4.22995"
                           zFract="0.76680217"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7544"
                           xFract="0.46741609"
                           y3="2.93305"
                           yFract="0.49773264"
                           z3="5.43827"
                           zFract="0.98584551"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.43876"
                           xFract="0.75324857"
                           y3="4.25089"
                           yFract="0.72136741"
                           z3="1.4026"
                           zFract="0.25426228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98449"
                           xFract="0.5064619"
                           y3="2.84949"
                           yFract="0.48355267"
                           z3="2.77935"
                           zFract="0.50383849"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38225"
                           xFract="0.74365894"
                           y3="4.40362"
                           yFract="0.74728538"
                           z3="4.14262"
                           zFract="0.75097105"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;;s2s4s10;s11;s4s5s8s12;s1s3s9s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.415">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87015"
                           xFract="0.99615255"
                           y3="5.74822"
                           yFract="0.97546128"
                           z3="0.02236"
                           zFract="0.0040534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40849"
                           xFract="0.2390179"
                           y3="1.48133"
                           yFract="0.2513787"
                           z3="1.37038"
                           zFract="0.24842146"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77726"
                           xFract="0.98038931"
                           y3="5.88761"
                           yFract="0.99911548"
                           z3="2.75404"
                           zFract="0.49925031"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41265"
                           xFract="0.23972384"
                           y3="1.27711"
                           yFract="0.21672298"
                           z3="4.18549"
                           zFract="0.75874249"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12285"
                           xFract="0.0208474"
                           y3="3.02963"
                           yFract="0.51412207"
                           z3="5.36433"
                           zFract="0.97244173"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43934"
                           xFract="0.24425308"
                           y3="4.4799"
                           yFract="0.76022995"
                           z3="1.46128"
                           zFract="0.26489974"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09003"
                           xFract="0.01527791"
                           y3="2.85119"
                           yFract="0.48384116"
                           z3="2.87308"
                           zFract="0.52082979"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51246"
                           xFract="0.25666139"
                           y3="4.61263"
                           yFract="0.78275396"
                           z3="4.03343"
                           zFract="0.73117717"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05918"
                           xFract="0.51913664"
                           y3="5.8782"
                           yFract="0.99751862"
                           z3="0.11381"
                           zFract="0.02063139"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43905"
                           xFract="0.75329778"
                           y3="1.65464"
                           yFract="0.28078905"
                           z3="1.27358"
                           zFract="0.23087363"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02876"
                           xFract="0.51397443"
                           y3="0.17229"
                           yFract="0.02923726"
                           z3="2.67962"
                           zFract="0.48575951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4307"
                           xFract="0.7518808"
                           y3="1.49595"
                           yFract="0.25385968"
                           z3="4.23349"
                           zFract="0.7674439"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.75947"
                           xFract="0.46827646"
                           y3="2.95468"
                           yFract="0.5014032"
                           z3="5.44886"
                           zFract="0.98776526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.43476"
                           xFract="0.75256978"
                           y3="4.25385"
                           yFract="0.72186972"
                           z3="1.39299"
                           zFract="0.25252018"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.99755"
                           xFract="0.50867816"
                           y3="2.85959"
                           yFract="0.48526662"
                           z3="2.77413"
                           zFract="0.50289221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35989"
                           xFract="0.73986449"
                           y3="4.39857"
                           yFract="0.74642841"
                           z3="4.14996"
                           zFract="0.75230164"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;;s2s4s10;s11;s4s5s8s12;s1s3s9s10;s2s4s6s8s10s11s12s13s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.416">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87611"
                           xFract="0.99716395"
                           y3="5.74822"
                           yFract="0.97546128"
                           z3="0.01975"
                           zFract="0.00358027"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40222"
                           xFract="0.23795389"
                           y3="1.48124"
                           yFract="0.25136342"
                           z3="1.37457"
                           zFract="0.24918102"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77742"
                           xFract="0.98041646"
                           y3="5.89112"
                           yFract="0.99971112"
                           z3="2.75022"
                           zFract="0.49855782"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41277"
                           xFract="0.2397442"
                           y3="1.27569"
                           yFract="0.21648201"
                           z3="4.18161"
                           zFract="0.75803913"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12056"
                           xFract="0.02045879"
                           y3="3.0257"
                           yFract="0.51345515"
                           z3="5.36846"
                           zFract="0.97319041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44434"
                           xFract="0.24510157"
                           y3="4.47613"
                           yFract="0.75959018"
                           z3="1.46242"
                           zFract="0.2651064"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08979"
                           xFract="0.01523718"
                           y3="2.84649"
                           yFract="0.48304358"
                           z3="2.87654"
                           zFract="0.52145702"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51315"
                           xFract="0.25677849"
                           y3="4.61609"
                           yFract="0.78334111"
                           z3="4.02609"
                           zFract="0.72984658"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05671"
                           xFract="0.51871749"
                           y3="5.86378"
                           yFract="0.99507157"
                           z3="0.1111"
                           zFract="0.02014012"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45224"
                           xFract="0.7555361"
                           y3="1.65027"
                           yFract="0.28004747"
                           z3="1.26856"
                           zFract="0.22996361"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02868"
                           xFract="0.51396085"
                           y3="0.17676"
                           yFract="0.02999581"
                           z3="2.68499"
                           zFract="0.48673298"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42668"
                           xFract="0.75119862"
                           y3="1.48558"
                           yFract="0.25209991"
                           z3="4.23721"
                           zFract="0.76811826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76505"
                           xFract="0.46922338"
                           y3="2.97766"
                           yFract="0.50530286"
                           z3="5.46007"
                           zFract="0.9897974"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.43057"
                           xFract="0.75185874"
                           y3="4.25712"
                           yFract="0.72242463"
                           z3="1.38295"
                           zFract="0.25070014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.01012"
                           xFract="0.51081126"
                           y3="2.87042"
                           yFract="0.48710445"
                           z3="2.76898"
                           zFract="0.50195862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33618"
                           xFract="0.73584095"
                           y3="4.39314"
                           yFract="0.74550695"
                           z3="4.1573"
                           zFract="0.75363223"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;;s2s4s10;s11;s4s5s8s12;s1s3s9s10;s2s4s6s8s10s12s14;s3s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.417">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.88167"
                           xFract="0.99810747"
                           y3="5.74876"
                           yFract="0.97555291"
                           z3="0.01736"
                           zFract="0.00314701"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3957"
                           xFract="0.23684746"
                           y3="1.48081"
                           yFract="0.25129045"
                           z3="1.37861"
                           zFract="0.24991339"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7770"
                           xFract="0.98034518"
                           y3="0.0022"
                           yFract="0.00037334"
                           z3="2.74583"
                           zFract="0.49776201"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41356"
                           xFract="0.23987827"
                           y3="1.27465"
                           yFract="0.21630552"
                           z3="4.17762"
                           zFract="0.75731583"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11828"
                           xFract="0.02007188"
                           y3="3.02177"
                           yFract="0.51278824"
                           z3="5.37342"
                           zFract="0.97408955"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44998"
                           xFract="0.24605867"
                           y3="4.47178"
                           yFract="0.758852"
                           z3="1.46374"
                           zFract="0.26534569"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08918"
                           xFract="0.01513367"
                           y3="2.84236"
                           yFract="0.48234273"
                           z3="2.87974"
                           zFract="0.52203711"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51451"
                           xFract="0.25700928"
                           y3="4.61903"
                           yFract="0.78384002"
                           z3="4.01848"
                           zFract="0.72846705"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05361"
                           xFract="0.51819142"
                           y3="5.84886"
                           yFract="0.99253968"
                           z3="0.10817"
                           zFract="0.01960898"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46662"
                           xFract="0.75797636"
                           y3="1.64536"
                           yFract="0.27921426"
                           z3="1.2633"
                           zFract="0.22901008"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02897"
                           xFract="0.51401007"
                           y3="0.18076"
                           yFract="0.03067461"
                           z3="2.69054"
                           zFract="0.48773908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42258"
                           xFract="0.75050286"
                           y3="1.4748"
                           yFract="0.25027057"
                           z3="4.24112"
                           zFract="0.76882706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77099"
                           xFract="0.47023138"
                           y3="3.00157"
                           yFract="0.50936034"
                           z3="5.47179"
                           zFract="0.99192199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42635"
                           xFract="0.75114262"
                           y3="4.26069"
                           yFract="0.72303045"
                           z3="1.37265"
                           zFract="0.24883296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0220"
                           xFract="0.51282727"
                           y3="2.88173"
                           yFract="0.48902374"
                           z3="2.76394"
                           zFract="0.50104497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31157"
                           xFract="0.73166469"
                           y3="4.38745"
                           yFract="0.74454137"
                           z3="4.16448"
                           zFract="0.75493382"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" 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 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s3;s2s4s10;s3s11;s4s5s8s12;s1s9s10;s2s4s6s8s10s12s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.418">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.88675"
                           xFract="0.99896954"
                           y3="5.74979"
                           yFract="0.9757277"
                           z3="0.01519"
                           zFract="0.00275363"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38914"
                           xFract="0.23573424"
                           y3="1.48006"
                           yFract="0.25116318"
                           z3="1.38242"
                           zFract="0.25060406"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77594"
                           xFract="0.9801653"
                           y3="0.00634"
                           yFract="0.00107589"
                           z3="2.74093"
                           zFract="0.49687374"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4151"
                           xFract="0.2401396"
                           y3="1.2741"
                           yFract="0.21621219"
                           z3="4.17366"
                           zFract="0.75659796"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11607"
                           xFract="0.01969684"
                           y3="3.01794"
                           yFract="0.5121383"
                           z3="5.37908"
                           zFract="0.97511559"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45612"
                           xFract="0.24710061"
                           y3="4.46693"
                           yFract="0.75802896"
                           z3="1.46526"
                           zFract="0.26562124"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08813"
                           xFract="0.01495548"
                           y3="2.83894"
                           yFract="0.48176236"
                           z3="2.88266"
                           zFract="0.52256645"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51646"
                           xFract="0.25734019"
                           y3="4.62135"
                           yFract="0.78423372"
                           z3="4.01071"
                           zFract="0.72705851"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04983"
                           xFract="0.51754997"
                           y3="5.83378"
                           yFract="0.98998064"
                           z3="0.10514"
                           zFract="0.0190597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4819"
                           xFract="0.76056934"
                           y3="1.63993"
                           yFract="0.2782928"
                           z3="1.2579"
                           zFract="0.22803117"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02968"
                           xFract="0.51413055"
                           y3="0.18424"
                           yFract="0.03126515"
                           z3="2.69611"
                           zFract="0.4887488"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41843"
                           xFract="0.74979861"
                           y3="1.4638"
                           yFract="0.24840389"
                           z3="4.24519"
                           zFract="0.76956486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77713"
                           xFract="0.47127333"
                           y3="3.0259"
                           yFract="0.51348909"
                           z3="5.48387"
                           zFract="0.99411185"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42228"
                           xFract="0.75045195"
                           y3="4.26457"
                           yFract="0.72368888"
                           z3="1.3623"
                           zFract="0.24695672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.03301"
                           xFract="0.51469565"
                           y3="2.89325"
                           yFract="0.49097866"
                           z3="2.75903"
                           zFract="0.50015489"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28662"
                           xFract="0.72743072"
                           y3="4.38167"
                           yFract="0.74356051"
                           z3="4.17134"
                           zFract="0.75617739"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s3;s2s4s10;s3s11;s4s5s8s12;s1s9s10;s2s6s8s10s12s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.419">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.89127"
                           xFract="0.99973657"
                           y3="5.75122"
                           yFract="0.97597037"
                           z3="0.01325"
                           zFract="0.00240195"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38274"
                           xFract="0.23464817"
                           y3="1.4790"
                           yFract="0.2509833"
                           z3="1.3859"
                           zFract="0.25123491"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77421"
                           xFract="0.97987173"
                           y3="0.01058"
                           yFract="0.0017954"
                           z3="2.73563"
                           zFract="0.49591296"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41744"
                           xFract="0.24053669"
                           y3="1.27415"
                           yFract="0.21622067"
                           z3="4.16985"
                           zFract="0.75590729"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11397"
                           xFract="0.01934048"
                           y3="3.01434"
                           yFract="0.51152739"
                           z3="5.38526"
                           zFract="0.9762359"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46258"
                           xFract="0.24819686"
                           y3="4.46168"
                           yFract="0.75713805"
                           z3="1.46702"
                           zFract="0.26594029"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08656"
                           xFract="0.01468906"
                           y3="2.83635"
                           yFract="0.48132284"
                           z3="2.8853"
                           zFract="0.52304502"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51893"
                           xFract="0.25775934"
                           y3="4.62294"
                           yFract="0.78450354"
                           z3="4.00289"
                           zFract="0.7256409"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04533"
                           xFract="0.51678633"
                           y3="5.81892"
                           yFract="0.98745892"
                           z3="0.10213"
                           zFract="0.01851405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49778"
                           xFract="0.76326414"
                           y3="1.63404"
                           yFract="0.27729327"
                           z3="1.25243"
                           zFract="0.22703957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0308"
                           xFract="0.51432061"
                           y3="0.18716"
                           yFract="0.03176067"
                           z3="2.70151"
                           zFract="0.48972771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41425"
                           xFract="0.74908927"
                           y3="1.4528"
                           yFract="0.24653721"
                           z3="4.24936"
                           zFract="0.7703208"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78325"
                           xFract="0.47231188"
                           y3="3.05007"
                           yFract="0.51759069"
                           z3="5.49616"
                           zFract="0.99633977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41857"
                           xFract="0.74982237"
                           y3="4.26875"
                           yFract="0.72439822"
                           z3="1.35213"
                           zFract="0.24511311"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.04295"
                           xFract="0.51638244"
                           y3="2.90464"
                           yFract="0.49291152"
                           z3="2.75429"
                           zFract="0.49929563"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26195"
                           xFract="0.72324427"
                           y3="4.37594"
                           yFract="0.74258814"
                           z3="4.1777"
                           zFract="0.75733033"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s5s6s7;s6;s3;s2s4s10;s3s11;s4s5s8s12;s1s9s10;s2s6s8s10s12s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.420">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00238"
                           xFract="0.00040388"
                           y3="5.75294"
                           yFract="0.97626225"
                           z3="0.01153"
                           zFract="0.00209015"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37668"
                           xFract="0.2336198"
                           y3="1.47769"
                           yFract="0.250761"
                           z3="1.38897"
                           zFract="0.25179144"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7718"
                           xFract="0.97946276"
                           y3="0.01476"
                           yFract="0.00250474"
                           z3="2.73003"
                           zFract="0.49489779"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42058"
                           xFract="0.24106955"
                           y3="1.27485"
                           yFract="0.21633946"
                           z3="4.16628"
                           zFract="0.75526012"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11206"
                           xFract="0.01901635"
                           y3="3.01106"
                           yFract="0.51097078"
                           z3="5.39179"
                           zFract="0.97741965"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46917"
                           xFract="0.24931517"
                           y3="4.45617"
                           yFract="0.75620301"
                           z3="1.46907"
                           zFract="0.26631191"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08444"
                           xFract="0.0143293"
                           y3="2.8347"
                           yFract="0.48104284"
                           z3="2.88767"
                           zFract="0.52347466"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52181"
                           xFract="0.25824807"
                           y3="4.62374"
                           yFract="0.7846393"
                           z3="3.99512"
                           zFract="0.72423236"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04007"
                           xFract="0.51589371"
                           y3="5.80467"
                           yFract="0.98504073"
                           z3="0.09926"
                           zFract="0.01799378"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51388"
                           xFract="0.76599628"
                           y3="1.62775"
                           yFract="0.27622587"
                           z3="1.24703"
                           zFract="0.22606066"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03235"
                           xFract="0.51458365"
                           y3="0.1895"
                           yFract="0.03215777"
                           z3="2.70655"
                           zFract="0.49064136"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4101"
                           xFract="0.74838503"
                           y3="1.44202"
                           yFract="0.24470787"
                           z3="4.2536"
                           zFract="0.77108942"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78915"
                           xFract="0.4733131"
                           y3="3.0735"
                           yFract="0.52156672"
                           z3="5.50848"
                           zFract="0.99857313"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4154"
                           xFract="0.74928443"
                           y3="4.27322"
                           yFract="0.72515677"
                           z3="1.34235"
                           zFract="0.2433402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.05168"
                           xFract="0.51786391"
                           y3="2.91556"
                           yFract="0.49476462"
                           z3="2.74969"
                           zFract="0.49846174"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2382"
                           xFract="0.71921395"
                           y3="4.37045"
                           yFract="0.7416565"
                           z3="4.18339"
                           zFract="0.75836181"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s1;s2s4s5s6;s5s6s7;s6;s3;s2s4s10;s3s11;s4s5s8s12;s9s10;s2s6s8s10s12s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.421">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00572"
                           xFract="0.00097067"
                           y3="5.75486"
                           yFract="0.97658807"
                           z3="0.0100"
                           zFract="0.00181279"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37115"
                           xFract="0.23268137"
                           y3="1.47615"
                           yFract="0.25049966"
                           z3="1.39157"
                           zFract="0.25226277"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76876"
                           xFract="0.97894687"
                           y3="0.01874"
                           yFract="0.00318014"
                           z3="2.72427"
                           zFract="0.49385363"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42451"
                           xFract="0.24173646"
                           y3="1.27627"
                           yFract="0.21658043"
                           z3="4.16304"
                           zFract="0.75467277"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11037"
                           xFract="0.01872957"
                           y3="3.0082"
                           yFract="0.51048544"
                           z3="5.39847"
                           zFract="0.9786306"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47568"
                           xFract="0.2504199"
                           y3="4.45053"
                           yFract="0.75524592"
                           z3="1.47143"
                           zFract="0.26673973"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08173"
                           xFract="0.01386942"
                           y3="2.83403"
                           yFract="0.48092914"
                           z3="2.88979"
                           zFract="0.52385897"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52496"
                           xFract="0.25878262"
                           y3="4.62371"
                           yFract="0.78463421"
                           z3="3.98751"
                           zFract="0.72285283"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03403"
                           xFract="0.51486874"
                           y3="5.79138"
                           yFract="0.98278544"
                           z3="0.09664"
                           zFract="0.01751883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52989"
                           xFract="0.76871315"
                           y3="1.62114"
                           yFract="0.27510417"
                           z3="1.24179"
                           zFract="0.22511076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0343"
                           xFract="0.51491456"
                           y3="0.19125"
                           yFract="0.03245474"
                           z3="2.71107"
                           zFract="0.49146074"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4060"
                           xFract="0.74768927"
                           y3="1.43168"
                           yFract="0.24295319"
                           z3="4.25785"
                           zFract="0.77185986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.79461"
                           xFract="0.47423965"
                           y3="3.09562"
                           yFract="0.52532044"
                           z3="0.00435"
                           zFract="0.00078856"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41297"
                           xFract="0.74887206"
                           y3="4.27797"
                           yFract="0.72596283"
                           z3="1.3332"
                           zFract="0.2416815"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.05909"
                           xFract="0.51912137"
                           y3="2.92571"
                           yFract="0.49648705"
                           z3="2.74525"
                           zFract="0.49765686"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21597"
                           xFract="0.71544156"
                           y3="4.36536"
                           yFract="0.74079274"
                           z3="4.18824"
                           zFract="0.75924101"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s1;s2s4s5s6;s5s6s7;s6;s3;s2s4s10;s3s11;s2s6s10;s9s10s13;s2s6s8s10s12s14;s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.422">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00849"
                           xFract="0.00144074"
                           y3="5.75686"
                           yFract="0.97692747"
                           z3="0.00863"
                           zFract="0.00156444"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36628"
                           xFract="0.23185495"
                           y3="1.47444"
                           yFract="0.25020948"
                           z3="1.39366"
                           zFract="0.25264164"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76513"
                           xFract="0.97833087"
                           y3="0.02238"
                           yFract="0.00379784"
                           z3="2.71846"
                           zFract="0.49280039"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42917"
                           xFract="0.24252725"
                           y3="1.27842"
                           yFract="0.21694528"
                           z3="4.1602"
                           zFract="0.75415794"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10897"
                           xFract="0.01849199"
                           y3="3.00583"
                           yFract="0.51008326"
                           z3="5.40515"
                           zFract="0.97984154"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48191"
                           xFract="0.25147712"
                           y3="4.44489"
                           yFract="0.75428882"
                           z3="1.47413"
                           zFract="0.26722918"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07841"
                           xFract="0.01330602"
                           y3="2.83437"
                           yFract="0.48098684"
                           z3="2.89167"
                           zFract="0.52419977"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52827"
                           xFract="0.25934432"
                           y3="4.62284"
                           yFract="0.78448657"
                           z3="3.98014"
                           zFract="0.7215168"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02722"
                           xFract="0.5137131"
                           y3="5.77939"
                           yFract="0.98075076"
                           z3="0.09437"
                           zFract="0.01710732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54549"
                           xFract="0.77136044"
                           y3="1.61429"
                           yFract="0.27394174"
                           z3="1.2368"
                           zFract="0.22420618"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03666"
                           xFract="0.51531504"
                           y3="0.19243"
                           yFract="0.03265498"
                           z3="2.71493"
                           zFract="0.49216048"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40198"
                           xFract="0.74700708"
                           y3="1.42195"
                           yFract="0.24130203"
                           z3="4.26208"
                           zFract="0.77262667"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.79945"
                           xFract="0.47506099"
                           y3="3.11591"
                           yFract="0.52876361"
                           z3="0.01635"
                           zFract="0.00296392"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41145"
                           xFract="0.74861412"
                           y3="4.28298"
                           yFract="0.72681302"
                           z3="1.32486"
                           zFract="0.24016963"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06512"
                           xFract="0.52014465"
                           y3="2.9348"
                           yFract="0.49802961"
                           z3="2.74092"
                           zFract="0.49687193"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19575"
                           xFract="0.71201027"
                           y3="4.3608"
                           yFract="0.74001892"
                           z3="4.19209"
                           zFract="0.75993894"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s1;s2s4s5s6;s5s6s7;s6;s3;s2s4s10;s3s11;s2s6s9s10;s9s10s13;s2s6s8s10s12s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.423">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01073"
                           xFract="0.00182086"
                           y3="5.75885"
                           yFract="0.97726517"
                           z3="0.00738"
                           zFract="0.00133784"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36218"
                           xFract="0.23115918"
                           y3="1.47258"
                           yFract="0.24989384"
                           z3="1.39524"
                           zFract="0.25292806"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76099"
                           xFract="0.97762832"
                           y3="0.0256"
                           yFract="0.00434427"
                           z3="2.71273"
                           zFract="0.49176166"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43452"
                           xFract="0.24343513"
                           y3="1.2813"
                           yFract="0.21743401"
                           z3="4.15778"
                           zFract="0.75371924"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10787"
                           xFract="0.01830532"
                           y3="3.00403"
                           yFract="0.5097778"
                           z3="5.41167"
                           zFract="0.98102349"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48768"
                           xFract="0.25245628"
                           y3="4.4394"
                           yFract="0.75335718"
                           z3="1.47722"
                           zFract="0.26778934"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07449"
                           xFract="0.0126408"
                           y3="2.83572"
                           yFract="0.48121593"
                           z3="2.89334"
                           zFract="0.52450251"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5316"
                           xFract="0.25990941"
                           y3="4.62115"
                           yFract="0.78419978"
                           z3="3.9731"
                           zFract="0.72024059"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01961"
                           xFract="0.51242169"
                           y3="5.76893"
                           yFract="0.97897572"
                           z3="0.09254"
                           zFract="0.01677558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.56042"
                           xFract="0.77389403"
                           y3="1.60729"
                           yFract="0.27275385"
                           z3="1.23214"
                           zFract="0.22336142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03939"
                           xFract="0.51577832"
                           y3="0.19305"
                           yFract="0.03276019"
                           z3="2.71801"
                           zFract="0.49271882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.39808"
                           xFract="0.74634526"
                           y3="1.41297"
                           yFract="0.23977814"
                           z3="4.26626"
                           zFract="0.77338442"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80349"
                           xFract="0.47574657"
                           y3="3.13396"
                           yFract="0.53182666"
                           z3="0.02805"
                           zFract="0.00508488"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41096"
                           xFract="0.74853097"
                           y3="4.28825"
                           yFract="0.72770733"
                           z3="1.31749"
                           zFract="0.2388336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06975"
                           xFract="0.52093035"
                           y3="2.94262"
                           yFract="0.49935665"
                           z3="2.73667"
                           zFract="0.49610149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.17798"
                           xFract="0.70899473"
                           y3="4.3569"
                           yFract="0.73935709"
                           z3="4.19485"
                           zFract="0.76043927"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s1;s2s4s5s6;s5s6s7;s6;s3;s2s4s10;s3s11;s2s6s9s10;s9s10s13;s2s6s8s10s12s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.424">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01252"
                           xFract="0.00212462"
                           y3="5.76073"
                           yFract="0.9775842"
                           z3="0.00621"
                           zFract="0.00112574"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35893"
                           xFract="0.23060767"
                           y3="1.47062"
                           yFract="0.24956123"
                           z3="1.39631"
                           zFract="0.25312203"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7564"
                           xFract="0.97684941"
                           y3="0.02831"
                           yFract="0.00480415"
                           z3="2.70718"
                           zFract="0.49075556"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44049"
                           xFract="0.24444823"
                           y3="1.2849"
                           yFract="0.21804492"
                           z3="4.1558"
                           zFract="0.75336031"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10711"
                           xFract="0.01817635"
                           y3="3.00282"
                           yFract="0.50957246"
                           z3="5.41789"
                           zFract="0.98215104"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49282"
                           xFract="0.25332853"
                           y3="4.43415"
                           yFract="0.75246626"
                           z3="1.48073"
                           zFract="0.26842563"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06996"
                           xFract="0.01187207"
                           y3="2.83804"
                           yFract="0.48160963"
                           z3="2.89484"
                           zFract="0.52477443"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53485"
                           xFract="0.26046093"
                           y3="4.61866"
                           yFract="0.78377724"
                           z3="3.96642"
                           zFract="0.71902965"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01122"
                           xFract="0.51099793"
                           y3="5.7602"
                           yFract="0.97749426"
                           z3="0.09119"
                           zFract="0.01653085"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57448"
                           xFract="0.77627998"
                           y3="1.60019"
                           yFract="0.271549"
                           z3="1.22786"
                           zFract="0.22258554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04247"
                           xFract="0.51630099"
                           y3="0.19314"
                           yFract="0.03277547"
                           z3="2.72023"
                           zFract="0.49312126"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.39431"
                           xFract="0.7457055"
                           y3="1.40486"
                           yFract="0.23840189"
                           z3="4.27035"
                           zFract="0.77412585"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80663"
                           xFract="0.47627942"
                           y3="3.14944"
                           yFract="0.53445358"
                           z3="0.03936"
                           zFract="0.00713515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41161"
                           xFract="0.74864127"
                           y3="4.29377"
                           yFract="0.72864406"
                           z3="1.3112"
                           zFract="0.23769335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0730"
                           xFract="0.52148187"
                           y3="2.94899"
                           yFract="0.50043762"
                           z3="2.73245"
                           zFract="0.49533649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.16294"
                           xFract="0.70644248"
                           y3="4.35375"
                           yFract="0.73882255"
                           z3="4.19642"
                           zFract="0.76072388"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s1;s2s4s5s6;s5s6s7;s6;s3;s2s4s10;s3s11;s2s6s9s10;s9s13;s2s6s8s10s12s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.425">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01392"
                           xFract="0.0023622"
                           y3="5.76245"
                           yFract="0.97787608"
                           z3="0.00505"
                           zFract="0.00091546"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35658"
                           xFract="0.23020887"
                           y3="1.46858"
                           yFract="0.24921505"
                           z3="1.3969"
                           zFract="0.25322899"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75146"
                           xFract="0.9760111"
                           y3="0.03045"
                           yFract="0.0051673"
                           z3="2.70191"
                           zFract="0.48980022"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44701"
                           xFract="0.24555466"
                           y3="1.28922"
                           yFract="0.21877802"
                           z3="4.15424"
                           zFract="0.75307752"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10671"
                           xFract="0.01810847"
                           y3="3.00224"
                           yFract="0.50947404"
                           z3="5.42373"
                           zFract="0.98320971"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49721"
                           xFract="0.2540735"
                           y3="4.42923"
                           yFract="0.75163135"
                           z3="1.48468"
                           zFract="0.26914168"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06483"
                           xFract="0.01100152"
                           y3="2.8413"
                           yFract="0.48216285"
                           z3="2.89619"
                           zFract="0.52501915"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5379"
                           xFract="0.26097851"
                           y3="4.61542"
                           yFract="0.78322741"
                           z3="3.96015"
                           zFract="0.71789303"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.00204"
                           xFract="0.5094401"
                           y3="5.75332"
                           yFract="0.97632674"
                           z3="0.09037"
                           zFract="0.01638221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5875"
                           xFract="0.77848945"
                           y3="1.59306"
                           yFract="0.27033905"
                           z3="1.22402"
                           zFract="0.22188943"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04589"
                           xFract="0.51688136"
                           y3="0.19273"
                           yFract="0.03270589"
                           z3="2.72152"
                           zFract="0.49335511"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.39068"
                           xFract="0.74508949"
                           y3="1.39768"
                           yFract="0.23718346"
                           z3="4.27436"
                           zFract="0.77485278"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80877"
                           xFract="0.47664257"
                           y3="3.16212"
                           yFract="0.53660535"
                           z3="0.05027"
                           zFract="0.00911291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41347"
                           xFract="0.74895691"
                           y3="4.29956"
                           yFract="0.72962661"
                           z3="1.30607"
                           zFract="0.23676339"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07492"
                           xFract="0.52180769"
                           y3="2.95381"
                           yFract="0.50125557"
                           z3="2.72822"
                           zFract="0.49456968"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.15084"
                           xFract="0.70438913"
                           y3="4.35141"
                           yFract="0.73842545"
                           z3="4.19677"
                           zFract="0.76078732"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s1;s2s4s5s6;s5s6s7;s6;s3;s2s4s10;s3s11;s2s6s9s10;s9s13;s2s6s8s10s12s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.426">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01504"
                           xFract="0.00255226"
                           y3="5.76394"
                           yFract="0.97812893"
                           z3="0.00384"
                           zFract="0.00069611"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35513"
                           xFract="0.22996281"
                           y3="1.46649"
                           yFract="0.24886038"
                           z3="1.39704"
                           zFract="0.25325437"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74623"
                           xFract="0.97512358"
                           y3="0.03199"
                           yFract="0.00542864"
                           z3="2.69701"
                           zFract="0.48891195"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45406"
                           xFract="0.24675103"
                           y3="1.29423"
                           yFract="0.21962821"
                           z3="4.1531"
                           zFract="0.75287086"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10668"
                           xFract="0.01810338"
                           y3="3.00231"
                           yFract="0.50948592"
                           z3="5.42911"
                           zFract="0.984185"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50072"
                           xFract="0.25466914"
                           y3="4.42472"
                           yFract="0.75086601"
                           z3="1.48912"
                           zFract="0.26994656"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0591"
                           xFract="0.01002915"
                           y3="2.84545"
                           yFract="0.48286709"
                           z3="2.89743"
                           zFract="0.52524394"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5407"
                           xFract="0.26145367"
                           y3="4.61147"
                           yFract="0.78255711"
                           z3="3.95429"
                           zFract="0.71683073"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99206"
                           xFract="0.50774651"
                           y3="5.74835"
                           yFract="0.97548334"
                           z3="0.09009"
                           zFract="0.01633145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59939"
                           xFract="0.78050716"
                           y3="1.58593"
                           yFract="0.2691291"
                           z3="1.22062"
                           zFract="0.22127308"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04962"
                           xFract="0.51751433"
                           y3="0.19185"
                           yFract="0.03255656"
                           z3="2.72185"
                           zFract="0.49341493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.38719"
                           xFract="0.74449725"
                           y3="1.39146"
                           yFract="0.23612794"
                           z3="4.27828"
                           zFract="0.77556339"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8099"
                           xFract="0.47683433"
                           y3="3.17186"
                           yFract="0.53825821"
                           z3="0.06072"
                           zFract="0.01100728"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41659"
                           xFract="0.74948637"
                           y3="4.30561"
                           yFract="0.73065329"
                           z3="1.30215"
                           zFract="0.23605278"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07558"
                           xFract="0.52191969"
                           y3="2.95698"
                           yFract="0.50179351"
                           z3="2.72392"
                           zFract="0.49379018"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.14178"
                           xFract="0.70285167"
                           y3="4.34991"
                           yFract="0.73817091"
                           z3="4.19587"
                           zFract="0.76062417"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s1;s2s4s5s6;s5s6s7;s6;s3;s2s4s10;s3s11;s2s6s9s10;s9s13;s2s6s8s10s12s13s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.427">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01595"
                           xFract="0.00270668"
                           y3="5.76516"
                           yFract="0.97833596"
                           z3="0.00253"
                           zFract="0.00045864"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3546"
                           xFract="0.22987287"
                           y3="1.46438"
                           yFract="0.24850232"
                           z3="1.39678"
                           zFract="0.25320723"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7408"
                           xFract="0.97420212"
                           y3="0.03289"
                           yFract="0.00558137"
                           z3="2.69256"
                           zFract="0.48810526"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46157"
                           xFract="0.24802547"
                           y3="1.29994"
                           yFract="0.22059718"
                           z3="4.15234"
                           zFract="0.75273309"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10704"
                           xFract="0.01816447"
                           y3="3.00304"
                           yFract="0.5096098"
                           z3="5.43396"
                           zFract="0.9850642"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50325"
                           xFract="0.25509848"
                           y3="4.42069"
                           yFract="0.75018213"
                           z3="1.49408"
                           zFract="0.2708457"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05276"
                           xFract="0.00895327"
                           y3="2.85044"
                           yFract="0.48371389"
                           z3="2.89856"
                           zFract="0.52544879"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54318"
                           xFract="0.26187452"
                           y3="4.60684"
                           yFract="0.78177141"
                           z3="3.94886"
                           zFract="0.71584638"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98127"
                           xFract="0.50591547"
                           y3="5.74534"
                           yFract="0.97497255"
                           z3="0.09036"
                           zFract="0.01638039"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.61006"
                           xFract="0.78231783"
                           y3="1.57887"
                           yFract="0.26793104"
                           z3="1.21771"
                           zFract="0.22074556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05364"
                           xFract="0.51819652"
                           y3="0.19051"
                           yFract="0.03232916"
                           z3="2.72119"
                           zFract="0.49329529"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.38382"
                           xFract="0.74392536"
                           y3="1.38624"
                           yFract="0.23524212"
                           z3="4.2821"
                           zFract="0.77625588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.81001"
                           xFract="0.476853"
                           y3="3.17856"
                           yFract="0.53939519"
                           z3="0.0707"
                           zFract="0.01281644"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42097"
                           xFract="0.75022964"
                           y3="4.31194"
                           yFract="0.73172747"
                           z3="1.29946"
                           zFract="0.23556514"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07504"
                           xFract="0.52182805"
                           y3="2.95845"
                           yFract="0.50204297"
                           z3="2.71953"
                           zFract="0.49299436"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13578"
                           xFract="0.70183348"
                           y3="4.34928"
                           yFract="0.738064"
                           z3="4.19375"
                           zFract="0.76023986"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s1;s2s4s5s6;s5s6s7;s6;s3;s2s4s10;s3s11;s2s6s9s10;s9s13;s2s6s8s10s12s13s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.428">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01676"
                           xFract="0.00284414"
                           y3="5.76607"
                           yFract="0.97849039"
                           z3="0.00105"
                           zFract="0.00019034"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35499"
                           xFract="0.22993906"
                           y3="1.46225"
                           yFract="0.24814086"
                           z3="1.39614"
                           zFract="0.25309121"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73523"
                           xFract="0.9732569"
                           y3="0.03315"
                           yFract="0.00562549"
                           z3="2.68865"
                           zFract="0.48739646"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46953"
                           xFract="0.24937626"
                           y3="1.30635"
                           yFract="0.22168495"
                           z3="4.15192"
                           zFract="0.75265695"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10778"
                           xFract="0.01829005"
                           y3="3.00443"
                           yFract="0.50984568"
                           z3="5.43826"
                           zFract="0.9858437"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50472"
                           xFract="0.25534793"
                           y3="4.41719"
                           yFract="0.74958819"
                           z3="1.49957"
                           zFract="0.27184093"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04582"
                           xFract="0.00777556"
                           y3="2.85623"
                           yFract="0.48469644"
                           z3="2.89962"
                           zFract="0.52564094"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54531"
                           xFract="0.26223597"
                           y3="4.60157"
                           yFract="0.7808771"
                           z3="3.94387"
                           zFract="0.7149418"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96969"
                           xFract="0.50395037"
                           y3="5.74424"
                           yFract="0.97478588"
                           z3="0.09117"
                           zFract="0.01652723"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.61946"
                           xFract="0.78391299"
                           y3="1.57189"
                           yFract="0.26674655"
                           z3="1.21526"
                           zFract="0.22030142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05793"
                           xFract="0.51892452"
                           y3="0.18873"
                           yFract="0.0320271"
                           z3="2.71951"
                           zFract="0.49299074"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.38057"
                           xFract="0.74337385"
                           y3="1.38202"
                           yFract="0.23452599"
                           z3="4.28584"
                           zFract="0.77693387"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80914"
                           xFract="0.47670536"
                           y3="3.18219"
                           yFract="0.54001119"
                           z3="0.08018"
                           zFract="0.01453497"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42661"
                           xFract="0.75118674"
                           y3="4.31857"
                           yFract="0.73285257"
                           z3="1.29798"
                           zFract="0.23529684"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07338"
                           xFract="0.52154635"
                           y3="2.95819"
                           yFract="0.50199884"
                           z3="2.7150"
                           zFract="0.49217317"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13284"
                           xFract="0.70133457"
                           y3="4.34951"
                           yFract="0.73810303"
                           z3="4.19045"
                           zFract="0.75964164"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s1;s2s4s5s6;s5s6s7;s6;s3;s2s3s4s10;s3s11;s2s6s9s10;s9s13;s2s6s8s10s12s13s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.429">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01755"
                           xFract="0.0029782"
                           y3="5.76664"
                           yFract="0.97858711"
                           z3="5.51568"
                           zFract="0.99987834"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35627"
                           xFract="0.23015627"
                           y3="1.46012"
                           yFract="0.2477794"
                           z3="1.39519"
                           zFract="0.252919"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72961"
                           xFract="0.9723032"
                           y3="0.03276"
                           yFract="0.00555931"
                           z3="2.68535"
                           zFract="0.48679824"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4779"
                           xFract="0.25079663"
                           y3="1.31345"
                           yFract="0.2228898"
                           z3="4.15182"
                           zFract="0.75263882"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10892"
                           xFract="0.0184835"
                           y3="3.0065"
                           yFract="0.51019695"
                           z3="5.44197"
                           zFract="0.98651625"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50505"
                           xFract="0.25540393"
                           y3="4.41425"
                           yFract="0.74908927"
                           z3="1.5056"
                           zFract="0.27293404"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03826"
                           xFract="0.00649264"
                           y3="2.86276"
                           yFract="0.48580457"
                           z3="2.9006"
                           zFract="0.5258186"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54706"
                           xFract="0.26253294"
                           y3="4.59569"
                           yFract="0.77987927"
                           z3="3.93934"
                           zFract="0.71412061"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95732"
                           xFract="0.50185121"
                           y3="5.74503"
                           yFract="0.97491994"
                           z3="0.0925"
                           zFract="0.01676833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.62755"
                           xFract="0.78528585"
                           y3="1.56503"
                           yFract="0.26558242"
                           z3="1.21329"
                           zFract="0.2199443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06248"
                           xFract="0.51969665"
                           y3="0.18652"
                           yFract="0.03165207"
                           z3="2.71682"
                           zFract="0.4925031"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.37741"
                           xFract="0.7428376"
                           y3="1.37882"
                           yFract="0.23398296"
                           z3="4.28948"
                           zFract="0.77759372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80739"
                           xFract="0.47640839"
                           y3="3.18277"
                           yFract="0.54010961"
                           z3="0.08912"
                           zFract="0.01615561"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.43346"
                           xFract="0.75234917"
                           y3="4.32547"
                           yFract="0.73402349"
                           z3="1.29771"
                           zFract="0.2352479"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07067"
                           xFract="0.52108647"
                           y3="2.95617"
                           yFract="0.50165605"
                           z3="2.71031"
                           zFract="0.49132297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13287"
                           xFract="0.70133966"
                           y3="4.35059"
                           yFract="0.7382863"
                           z3="4.18603"
                           zFract="0.75884038"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s1s5s6s7;s6;s3;s2s3s4s10;s3s11;s2s6s9s10;s9s13;s2s6s8s10s12s13s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.430">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0184"
                           xFract="0.00312244"
                           y3="5.76686"
                           yFract="0.97862445"
                           z3="5.51365"
                           zFract="0.99951034"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35842"
                           xFract="0.23052112"
                           y3="1.45801"
                           yFract="0.24742134"
                           z3="1.39396"
                           zFract="0.25269602"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72402"
                           xFract="0.97135459"
                           y3="0.03173"
                           yFract="0.00538452"
                           z3="2.68276"
                           zFract="0.48632872"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48666"
                           xFract="0.25228319"
                           y3="1.32125"
                           yFract="0.22421345"
                           z3="4.15198"
                           zFract="0.75266783"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11044"
                           xFract="0.01874144"
                           y3="3.00923"
                           yFract="0.51066023"
                           z3="5.44506"
                           zFract="0.9870764"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50418"
                           xFract="0.2552563"
                           y3="4.41192"
                           yFract="0.74869388"
                           z3="1.51218"
                           zFract="0.27412686"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03007"
                           xFract="0.00510282"
                           y3="2.8700"
                           yFract="0.48703318"
                           z3="2.90152"
                           zFract="0.52598537"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54843"
                           xFract="0.26276543"
                           y3="4.58923"
                           yFract="0.77878302"
                           z3="3.93531"
                           zFract="0.71339005"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9442"
                           xFract="0.49962477"
                           y3="5.74762"
                           yFract="0.97535946"
                           z3="0.09433"
                           zFract="0.01710007"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.63428"
                           xFract="0.78642792"
                           y3="1.55834"
                           yFract="0.26444714"
                           z3="1.21178"
                           zFract="0.21967057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06725"
                           xFract="0.5205061"
                           y3="0.1839"
                           yFract="0.03120746"
                           z3="2.7131"
                           zFract="0.49182874"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.37434"
                           xFract="0.74231663"
                           y3="1.37665"
                           yFract="0.23361471"
                           z3="4.29304"
                           zFract="0.77823908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80486"
                           xFract="0.47597905"
                           y3="3.18033"
                           yFract="0.53969555"
                           z3="0.09748"
                           zFract="0.0176711"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44142"
                           xFract="0.75369997"
                           y3="4.33263"
                           yFract="0.73523852"
                           z3="1.29859"
                           zFract="0.23540742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06699"
                           xFract="0.52046198"
                           y3="2.95238"
                           yFract="0.5010129"
                           z3="2.70546"
                           zFract="0.49044376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13579"
                           xFract="0.70183518"
                           y3="4.3525"
                           yFract="0.73861042"
                           z3="4.18061"
                           zFract="0.75785785"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s1s5s6s7;s6;s3;s2s3s4s10;s3s11;s2s6s9s10;s9s13;s2s6s8s10s12s13s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.431">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0194"
                           xFract="0.00329214"
                           y3="5.76671"
                           yFract="0.97859899"
                           z3="5.51125"
                           zFract="0.99907527"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36139"
                           xFract="0.23102512"
                           y3="1.45592"
                           yFract="0.24706667"
                           z3="1.3925"
                           zFract="0.25243136"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71854"
                           xFract="0.97042464"
                           y3="0.03008"
                           yFract="0.00510452"
                           z3="2.68095"
                           zFract="0.48600061"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49578"
                           xFract="0.25383083"
                           y3="1.32974"
                           yFract="0.22565418"
                           z3="4.15236"
                           zFract="0.75273671"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11236"
                           xFract="0.01906726"
                           y3="3.01262"
                           yFract="0.5112355"
                           z3="5.44753"
                           zFract="0.98752416"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50208"
                           xFract="0.25489993"
                           y3="4.41023"
                           yFract="0.74840709"
                           z3="1.51927"
                           zFract="0.27541213"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02126"
                           xFract="0.00360778"
                           y3="2.87787"
                           yFract="0.4883687"
                           z3="2.90238"
                           zFract="0.52614127"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54943"
                           xFract="0.26293513"
                           y3="4.58223"
                           yFract="0.77759514"
                           z3="3.93182"
                           zFract="0.71275739"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93038"
                           xFract="0.49727954"
                           y3="5.75191"
                           yFract="0.97608746"
                           z3="0.09662"
                           zFract="0.0175152"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.63963"
                           xFract="0.7873358"
                           y3="1.55186"
                           yFract="0.26334749"
                           z3="1.21073"
                           zFract="0.21948023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07221"
                           xFract="0.52134781"
                           y3="0.18086"
                           yFract="0.03069158"
                           z3="2.70837"
                           zFract="0.49097129"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.37133"
                           xFract="0.74180584"
                           y3="1.3755"
                           yFract="0.23341956"
                           z3="4.2965"
                           zFract="0.7788663"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80167"
                           xFract="0.47543772"
                           y3="3.17499"
                           yFract="0.53878936"
                           z3="0.10522"
                           zFract="0.0190742"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45038"
                           xFract="0.75522046"
                           y3="4.34001"
                           yFract="0.7364909"
                           z3="1.30057"
                           zFract="0.23576636"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06243"
                           xFract="0.51968816"
                           y3="2.94684"
                           yFract="0.50007277"
                           z3="2.70046"
                           zFract="0.48953737"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.14147"
                           xFract="0.70279906"
                           y3="4.3552"
                           yFract="0.73906861"
                           z3="4.17428"
                           zFract="0.75671035"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s1s5s6s7;s6;s3;s2s3s4s10;s3s11;s2s6s9s10;s9s13;s2s4s6s8s10s12s13s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.432">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02064"
                           xFract="0.00350257"
                           y3="5.76621"
                           yFract="0.97851414"
                           z3="5.50841"
                           zFract="0.99856044"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36511"
                           xFract="0.2316564"
                           y3="1.45388"
                           yFract="0.24672049"
                           z3="1.39088"
                           zFract="0.25213768"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71328"
                           xFract="0.96953203"
                           y3="0.02784"
                           yFract="0.00472439"
                           z3="2.68002"
                           zFract="0.48583202"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5052"
                           xFract="0.25542939"
                           y3="1.33891"
                           yFract="0.22721031"
                           z3="4.15291"
                           zFract="0.75283641"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11465"
                           xFract="0.01945587"
                           y3="3.01665"
                           yFract="0.51191939"
                           z3="5.44935"
                           zFract="0.98785409"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49872"
                           xFract="0.25432974"
                           y3="4.40919"
                           yFract="0.7482306"
                           z3="1.52682"
                           zFract="0.27678079"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01185"
                           xFract="0.00201092"
                           y3="2.8863"
                           yFract="0.48979926"
                           z3="2.90317"
                           zFract="0.52628448"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55007"
                           xFract="0.26304374"
                           y3="4.57472"
                           yFract="0.77632071"
                           z3="3.92892"
                           zFract="0.71223168"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91595"
                           xFract="0.4948308"
                           y3="5.75777"
                           yFract="0.97708189"
                           z3="0.09933"
                           zFract="0.01800647"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64357"
                           xFract="0.78800441"
                           y3="1.54564"
                           yFract="0.26229197"
                           z3="1.21012"
                           zFract="0.21936965"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07733"
                           xFract="0.52221666"
                           y3="0.17742"
                           yFract="0.03010781"
                           z3="2.70266"
                           zFract="0.48993618"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36838"
                           xFract="0.74130523"
                           y3="1.37541"
                           yFract="0.23340429"
                           z3="4.29985"
                           zFract="0.77947359"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7980"
                           xFract="0.47481493"
                           y3="3.16687"
                           yFract="0.53741142"
                           z3="0.11227"
                           zFract="0.02035222"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.46019"
                           xFract="0.7568852"
                           y3="4.34754"
                           yFract="0.73776872"
                           z3="1.30356"
                           zFract="0.23630838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.05709"
                           xFract="0.51878197"
                           y3="2.93957"
                           yFract="0.49883907"
                           z3="2.69533"
                           zFract="0.4886074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.14973"
                           xFract="0.70420077"
                           y3="4.35864"
                           yFract="0.73965237"
                           z3="4.16721"
                           zFract="0.75542871"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s1s5s6s7;s6;s3;s2s3s4s10;s3s11;s2s6s9;s9s13;s2s4s6s8s10s12s13s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.433">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02218"
                           xFract="0.0037639"
                           y3="5.76538"
                           yFract="0.97837329"
                           z3="5.50509"
                           zFract="0.99795859"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36951"
                           xFract="0.23240307"
                           y3="1.45189"
                           yFract="0.24638279"
                           z3="1.38914"
                           zFract="0.25182226"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70835"
                           xFract="0.96869542"
                           y3="0.02507"
                           yFract="0.00425433"
                           z3="2.68007"
                           zFract="0.48584108"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51485"
                           xFract="0.25706697"
                           y3="1.34873"
                           yFract="0.22887675"
                           z3="4.15358"
                           zFract="0.75295787"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11729"
                           xFract="0.01990388"
                           y3="3.02128"
                           yFract="0.51270509"
                           z3="5.45053"
                           zFract="0.988068"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49412"
                           xFract="0.25354913"
                           y3="4.40882"
                           yFract="0.74816781"
                           z3="1.53473"
                           zFract="0.27821471"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00186"
                           xFract="0.00031564"
                           y3="2.89518"
                           yFract="0.49130617"
                           z3="2.90387"
                           zFract="0.52641138"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5504"
                           xFract="0.26309974"
                           y3="4.56675"
                           yFract="0.77496821"
                           z3="3.92669"
                           zFract="0.71182742"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.90102"
                           xFract="0.49229721"
                           y3="5.76501"
                           yFract="0.97831051"
                           z3="0.10239"
                           zFract="0.01856118"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64607"
                           xFract="0.78842866"
                           y3="1.53977"
                           yFract="0.26129585"
                           z3="1.20994"
                           zFract="0.21933702"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.08254"
                           xFract="0.52310079"
                           y3="0.1736"
                           yFract="0.02945957"
                           z3="2.69602"
                           zFract="0.48873249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36547"
                           xFract="0.74081141"
                           y3="1.37635"
                           yFract="0.2335638"
                           z3="4.30308"
                           zFract="0.78005912"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.79401"
                           xFract="0.47413783"
                           y3="3.15617"
                           yFract="0.53559565"
                           z3="0.11856"
                           zFract="0.02149247"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47064"
                           xFract="0.75865854"
                           y3="4.35515"
                           yFract="0.73906012"
                           z3="1.30747"
                           zFract="0.23701718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.05106"
                           xFract="0.51775869"
                           y3="2.93064"
                           yFract="0.49732366"
                           z3="2.69012"
                           zFract="0.48766294"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.16037"
                           xFract="0.70600635"
                           y3="4.36277"
                           yFract="0.74035322"
                           z3="4.15953"
                           zFract="0.75403648"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2s4s5s6;s1s5s6s7;s6;s3;s2s3s4s10;s3s11;s2s6s9s10;s9s13;s2s4s6s8s10s12s13s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.434">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02409"
                           xFract="0.00408802"
                           y3="5.76423"
                           yFract="0.97817814"
                           z3="5.50123"
                           zFract="0.99725885"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37445"
                           xFract="0.23324138"
                           y3="1.44997"
                           yFract="0.24605697"
                           z3="1.38736"
                           zFract="0.25149958"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70388"
                           xFract="0.96793687"
                           y3="0.02185"
                           yFract="0.0037079"
                           z3="2.68118"
                           zFract="0.4860423"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52467"
                           xFract="0.25873341"
                           y3="1.35915"
                           yFract="0.230645"
                           z3="4.1543"
                           zFract="0.75308839"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12025"
                           xFract="0.02040618"
                           y3="3.02645"
                           yFract="0.51358243"
                           z3="5.45107"
                           zFract="0.98816589"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48831"
                           xFract="0.25256319"
                           y3="4.40911"
                           yFract="0.74821703"
                           z3="1.54289"
                           zFract="0.27969394"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88418"
                           xFract="0.99853341"
                           y3="2.90437"
                           yFract="0.4928657"
                           z3="2.90447"
                           zFract="0.52652015"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55047"
                           xFract="0.26311161"
                           y3="4.55842"
                           yFract="0.77355463"
                           z3="3.92519"
                           zFract="0.7115555"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88576"
                           xFract="0.48970762"
                           y3="5.77345"
                           yFract="0.97974276"
                           z3="0.10575"
                           zFract="0.01917028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64715"
                           xFract="0.78861193"
                           y3="1.53431"
                           yFract="0.2603693"
                           z3="1.21017"
                           zFract="0.21937871"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.08779"
                           xFract="0.5239917"
                           y3="0.1694"
                           yFract="0.02874684"
                           z3="2.68853"
                           zFract="0.48737471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36261"
                           xFract="0.74032607"
                           y3="1.37834"
                           yFract="0.2339015"
                           z3="4.30614"
                           zFract="0.78061383"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78989"
                           xFract="0.47343868"
                           y3="3.14313"
                           yFract="0.53338279"
                           z3="0.12402"
                           zFract="0.02248225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48148"
                           xFract="0.76049807"
                           y3="4.3627"
                           yFract="0.74034134"
                           z3="1.31218"
                           zFract="0.23787101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.04449"
                           xFract="0.51664378"
                           y3="2.92018"
                           yFract="0.49554862"
                           z3="2.6849"
                           zFract="0.48671666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.17311"
                           xFract="0.7081683"
                           y3="4.36751"
                           yFract="0.74115759"
                           z3="4.15144"
                           zFract="0.75256993"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s9s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.435">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02642"
                           xFract="0.00448342"
                           y3="5.76283"
                           yFract="0.97794056"
                           z3="5.49683"
                           zFract="0.99646123"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37979"
                           xFract="0.23414756"
                           y3="1.44814"
                           yFract="0.24574642"
                           z3="1.3856"
                           zFract="0.25118053"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7000"
                           xFract="0.96727844"
                           y3="0.01829"
                           yFract="0.00310378"
                           z3="2.68343"
                           zFract="0.48645018"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53452"
                           xFract="0.26040493"
                           y3="1.37006"
                           yFract="0.2324964"
                           z3="4.1550"
                           zFract="0.75321529"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12348"
                           xFract="0.02095431"
                           y3="3.03209"
                           yFract="0.51453952"
                           z3="5.45098"
                           zFract="0.98814957"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4814"
                           xFract="0.25139058"
                           y3="4.41003"
                           yFract="0.74837315"
                           z3="1.55113"
                           zFract="0.28118768"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.87326"
                           xFract="0.99668031"
                           y3="2.91372"
                           yFract="0.49445238"
                           z3="2.90494"
                           zFract="0.52660535"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55036"
                           xFract="0.26309295"
                           y3="4.54979"
                           yFract="0.77209014"
                           z3="3.92451"
                           zFract="0.71143223"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.87036"
                           xFract="0.48709427"
                           y3="5.78282"
                           yFract="0.98133283"
                           z3="0.1093"
                           zFract="0.01981382"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64682"
                           xFract="0.78855593"
                           y3="1.52935"
                           yFract="0.25952759"
                           z3="1.21079"
                           zFract="0.2194911"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0930"
                           xFract="0.52487583"
                           y3="0.16487"
                           yFract="0.0279781"
                           z3="2.68031"
                           zFract="0.48588459"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.3598"
                           xFract="0.73984922"
                           y3="1.38133"
                           yFract="0.2344089"
                           z3="4.30902"
                           zFract="0.78113592"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78582"
                           xFract="0.472748"
                           y3="3.12808"
                           yFract="0.53082883"
                           z3="0.1286"
                           zFract="0.02331251"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.49244"
                           xFract="0.76235796"
                           y3="4.37007"
                           yFract="0.74159202"
                           z3="1.31752"
                           zFract="0.23883904"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0375"
                           xFract="0.51545759"
                           y3="2.90833"
                           yFract="0.4935377"
                           z3="2.67973"
                           zFract="0.48577945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.18763"
                           xFract="0.71063232"
                           y3="4.37277"
                           yFract="0.7420502"
                           z3="4.14312"
                           zFract="0.75106169"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s9s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.436">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02919"
                           xFract="0.00495348"
                           y3="5.76123"
                           yFract="0.97766905"
                           z3="5.49188"
                           zFract="0.99556389"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38534"
                           xFract="0.23508939"
                           y3="1.44642"
                           yFract="0.24545454"
                           z3="1.38395"
                           zFract="0.25088142"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69684"
                           xFract="0.9667422"
                           y3="0.01454"
                           yFract="0.00246741"
                           z3="2.68688"
                           zFract="0.48707559"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54429"
                           xFract="0.26206288"
                           y3="1.38138"
                           yFract="0.23441738"
                           z3="4.1556"
                           zFract="0.75332406"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12692"
                           xFract="0.02153807"
                           y3="3.03808"
                           yFract="0.51555602"
                           z3="5.45031"
                           zFract="0.98802812"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47349"
                           xFract="0.25004826"
                           y3="4.41153"
                           yFract="0.74862769"
                           z3="1.55927"
                           zFract="0.2826633"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.86203"
                           xFract="0.9947746"
                           y3="2.92305"
                           yFract="0.49603566"
                           z3="2.90528"
                           zFract="0.52666698"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55014"
                           xFract="0.26305561"
                           y3="4.54097"
                           yFract="0.7705934"
                           z3="3.92469"
                           zFract="0.71146486"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.85506"
                           xFract="0.48449789"
                           y3="5.79287"
                           yFract="0.98303829"
                           z3="0.11296"
                           zFract="0.0204773"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64514"
                           xFract="0.78827084"
                           y3="1.52494"
                           yFract="0.25877923"
                           z3="1.21175"
                           zFract="0.21966513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09808"
                           xFract="0.52573789"
                           y3="0.16006"
                           yFract="0.02716186"
                           z3="2.67151"
                           zFract="0.48428933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35704"
                           xFract="0.73938085"
                           y3="1.38528"
                           yFract="0.23507921"
                           z3="4.31166"
                           zFract="0.7816145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78199"
                           xFract="0.47209806"
                           y3="3.11138"
                           yFract="0.52799488"
                           z3="0.13224"
                           zFract="0.02397237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.50322"
                           xFract="0.7641873"
                           y3="4.3771"
                           yFract="0.74278499"
                           z3="1.32334"
                           zFract="0.23989408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.03025"
                           xFract="0.51422728"
                           y3="2.89532"
                           yFract="0.49132993"
                           z3="2.67471"
                           zFract="0.48486943"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20356"
                           xFract="0.71333561"
                           y3="4.37844"
                           yFract="0.74301239"
                           z3="4.13478"
                           zFract="0.74954982"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s9s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.437">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03241"
                           xFract="0.00549991"
                           y3="5.75952"
                           yFract="0.97737886"
                           z3="5.48641"
                           zFract="0.9945723"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39089"
                           xFract="0.23603121"
                           y3="1.44481"
                           yFract="0.24518133"
                           z3="1.38248"
                           zFract="0.25061494"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69451"
                           xFract="0.9663468"
                           y3="0.01075"
                           yFract="0.00182425"
                           z3="2.69154"
                           zFract="0.48792036"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55382"
                           xFract="0.2636801"
                           y3="1.39295"
                           yFract="0.23638079"
                           z3="4.15602"
                           zFract="0.75340019"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1305"
                           xFract="0.02214559"
                           y3="3.04432"
                           yFract="0.51661493"
                           z3="5.44911"
                           zFract="0.98781058"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46476"
                           xFract="0.2485668"
                           y3="4.41356"
                           yFract="0.74897218"
                           z3="1.56713"
                           zFract="0.28408815"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.85065"
                           xFract="0.99284344"
                           y3="2.93214"
                           yFract="0.49757821"
                           z3="2.90546"
                           zFract="0.52669961"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54992"
                           xFract="0.26301828"
                           y3="4.53208"
                           yFract="0.76908479"
                           z3="3.9258"
                           zFract="0.71166608"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.84012"
                           xFract="0.4819626"
                           y3="5.80331"
                           yFract="0.98480994"
                           z3="0.11662"
                           zFract="0.02114079"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64222"
                           xFract="0.78777532"
                           y3="1.52114"
                           yFract="0.25813437"
                           z3="1.21301"
                           zFract="0.21989354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10295"
                           xFract="0.52656432"
                           y3="0.1550"
                           yFract="0.02630319"
                           z3="2.66231"
                           zFract="0.48262156"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35436"
                           xFract="0.73892606"
                           y3="1.3901"
                           yFract="0.23589715"
                           z3="4.31402"
                           zFract="0.78204232"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77857"
                           xFract="0.47151769"
                           y3="3.09344"
                           yFract="0.52495049"
                           z3="0.13493"
                           zFract="0.02446001"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.51352"
                           xFract="0.76593519"
                           y3="4.38363"
                           yFract="0.74389312"
                           z3="1.32943"
                           zFract="0.24099807"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.02291"
                           xFract="0.5129817"
                           y3="2.88143"
                           yFract="0.48897283"
                           z3="2.66992"
                           zFract="0.4840011"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.22047"
                           xFract="0.7162052"
                           y3="4.38441"
                           yFract="0.74402549"
                           z3="4.12662"
                           zFract="0.74807058"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.438">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03607"
                           xFract="0.00612101"
                           y3="5.7578"
                           yFract="0.97708698"
                           z3="5.48048"
                           zFract="0.99349731"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39622"
                           xFract="0.2369357"
                           y3="1.44335"
                           yFract="0.24493357"
                           z3="1.38128"
                           zFract="0.2503974"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69313"
                           xFract="0.96611262"
                           y3="0.0071"
                           yFract="0.00120486"
                           z3="2.69739"
                           zFract="0.48898084"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56295"
                           xFract="0.26522945"
                           y3="1.40463"
                           yFract="0.23836286"
                           z3="4.15621"
                           zFract="0.75343464"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13413"
                           xFract="0.02276159"
                           y3="3.05067"
                           yFract="0.51769251"
                           z3="5.44745"
                           zFract="0.98750966"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45542"
                           xFract="0.24698182"
                           y3="4.41601"
                           yFract="0.74938794"
                           z3="1.57451"
                           zFract="0.28542599"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83928"
                           xFract="0.99091397"
                           y3="2.94081"
                           yFract="0.49904949"
                           z3="2.90546"
                           zFract="0.52669961"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5498"
                           xFract="0.26299792"
                           y3="4.52321"
                           yFract="0.76757956"
                           z3="3.92783"
                           zFract="0.71203408"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.82579"
                           xFract="0.47953083"
                           y3="5.81383"
                           yFract="0.98659516"
                           z3="0.12017"
                           zFract="0.02178433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.63819"
                           xFract="0.78709144"
                           y3="1.5180"
                           yFract="0.25760152"
                           z3="1.21452"
                           zFract="0.22016728"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1075"
                           xFract="0.52733645"
                           y3="0.14975"
                           yFract="0.02541227"
                           z3="2.6529"
                           zFract="0.48091573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35175"
                           xFract="0.73848315"
                           y3="1.3957"
                           yFract="0.23684746"
                           z3="4.31608"
                           zFract="0.78241575"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77569"
                           xFract="0.47102896"
                           y3="3.07472"
                           yFract="0.52177375"
                           z3="0.13667"
                           zFract="0.02477544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.52306"
                           xFract="0.76755411"
                           y3="4.38952"
                           yFract="0.74489264"
                           z3="1.33559"
                           zFract="0.24211476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.01566"
                           xFract="0.51175139"
                           y3="2.86694"
                           yFract="0.4865139"
                           z3="2.66545"
                           zFract="0.48319078"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23793"
                           xFract="0.71916813"
                           y3="4.39054"
                           yFract="0.74506573"
                           z3="4.11883"
                           zFract="0.74665842"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.439">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04012"
                           xFract="0.00680828"
                           y3="5.75615"
                           yFract="0.97680698"
                           z3="5.47416"
                           zFract="0.99235163"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40109"
                           xFract="0.23776213"
                           y3="1.44204"
                           yFract="0.24471126"
                           z3="1.38041"
                           zFract="0.25023969"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69276"
                           xFract="0.96604983"
                           y3="0.00377"
                           yFract="0.00063976"
                           z3="2.70439"
                           zFract="0.49024979"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57153"
                           xFract="0.26668545"
                           y3="1.41623"
                           yFract="0.24033136"
                           z3="4.15609"
                           zFract="0.75341288"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13774"
                           xFract="0.0233742"
                           y3="3.05699"
                           yFract="0.518765"
                           z3="5.44541"
                           zFract="0.98713985"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44568"
                           xFract="0.24532896"
                           y3="4.4188"
                           yFract="0.7498614"
                           z3="1.58122"
                           zFract="0.28664238"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8281"
                           xFract="0.98901675"
                           y3="2.94884"
                           yFract="0.50041217"
                           z3="2.90526"
                           zFract="0.52666336"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54987"
                           xFract="0.2630098"
                           y3="4.51449"
                           yFract="0.7660998"
                           z3="3.93078"
                           zFract="0.71256885"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.81231"
                           xFract="0.4772433"
                           y3="5.82416"
                           yFract="0.98834814"
                           z3="0.12351"
                           zFract="0.0223898"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.63322"
                           xFract="0.78624804"
                           y3="1.51553"
                           yFract="0.25718237"
                           z3="1.21622"
                           zFract="0.22047545"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11166"
                           xFract="0.52804239"
                           y3="0.14437"
                           yFract="0.0244993"
                           z3="2.6435"
                           zFract="0.4792117"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34925"
                           xFract="0.73805891"
                           y3="1.40195"
                           yFract="0.23790807"
                           z3="4.3178"
                           zFract="0.78272755"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77348"
                           xFract="0.47065393"
                           y3="3.05567"
                           yFract="0.518541"
                           z3="0.13749"
                           zFract="0.02492408"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.53162"
                           xFract="0.76900672"
                           y3="4.39465"
                           yFract="0.74576319"
                           z3="1.34162"
                           zFract="0.24320787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.00864"
                           xFract="0.51056011"
                           y3="2.8522"
                           yFract="0.48401256"
                           z3="2.66137"
                           zFract="0.48245116"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25549"
                           xFract="0.72214802"
                           y3="4.39673"
                           yFract="0.74611616"
                           z3="4.1116"
                           zFract="0.74534777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.440">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04452"
                           xFract="0.00755495"
                           y3="5.75468"
                           yFract="0.97655753"
                           z3="5.46754"
                           zFract="0.99115156"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40529"
                           xFract="0.23847486"
                           y3="1.4409"
                           yFract="0.24451781"
                           z3="1.37993"
                           zFract="0.25015268"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69345"
                           xFract="0.96616692"
                           y3="0.00094"
                           yFract="0.00015952"
                           z3="2.71244"
                           zFract="0.49170909"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57942"
                           xFract="0.26802437"
                           y3="1.42761"
                           yFract="0.24226252"
                           z3="4.15561"
                           zFract="0.75332587"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14126"
                           xFract="0.02397154"
                           y3="3.06316"
                           yFract="0.51981204"
                           z3="5.44308"
                           zFract="0.98671747"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43576"
                           xFract="0.24364556"
                           y3="4.42182"
                           yFract="0.75037389"
                           z3="1.58712"
                           zFract="0.28771193"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.81727"
                           xFract="0.98717892"
                           y3="2.95605"
                           yFract="0.50163569"
                           z3="2.90484"
                           zFract="0.52658722"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55022"
                           xFract="0.26306919"
                           y3="4.5060"
                           yFract="0.76465906"
                           z3="3.9346"
                           zFract="0.71326134"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.79989"
                           xFract="0.47513566"
                           y3="5.83405"
                           yFract="0.99002645"
                           z3="0.12654"
                           zFract="0.02293908"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.6275"
                           xFract="0.78527737"
                           y3="1.51371"
                           yFract="0.25687352"
                           z3="1.21807"
                           zFract="0.22081082"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11536"
                           xFract="0.52867027"
                           y3="0.13892"
                           yFract="0.02357444"
                           z3="2.6343"
                           zFract="0.47754393"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34686"
                           xFract="0.73765333"
                           y3="1.40873"
                           yFract="0.23905862"
                           z3="4.31916"
                           zFract="0.78297409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77204"
                           xFract="0.47040957"
                           y3="3.03673"
                           yFract="0.51532692"
                           z3="0.13746"
                           zFract="0.02491865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.5390"
                           xFract="0.7702591"
                           y3="4.39894"
                           yFract="0.7464912"
                           z3="1.34734"
                           zFract="0.24424479"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.00202"
                           xFract="0.50943671"
                           y3="2.83751"
                           yFract="0.48151969"
                           z3="2.65773"
                           zFract="0.4817913"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.27274"
                           xFract="0.72507531"
                           y3="4.40285"
                           yFract="0.74715472"
                           z3="4.10507"
                           zFract="0.74416402"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.441">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04918"
                           xFract="0.00834575"
                           y3="5.75346"
                           yFract="0.97635049"
                           z3="5.46071"
                           zFract="0.98991342"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40862"
                           xFract="0.23903996"
                           y3="1.43991"
                           yFract="0.24434981"
                           z3="1.3799"
                           zFract="0.25014724"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.6952"
                           xFract="0.96646389"
                           y3="5.89158"
                           yFract="0.99978918"
                           z3="2.72143"
                           zFract="0.49333879"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58649"
                           xFract="0.26922414"
                           y3="1.4386"
                           yFract="0.2441275"
                           z3="4.15472"
                           zFract="0.75316453"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14459"
                           xFract="0.02453663"
                           y3="3.06905"
                           yFract="0.52081156"
                           z3="5.44055"
                           zFract="0.98625883"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42586"
                           xFract="0.24196555"
                           y3="4.42496"
                           yFract="0.75090674"
                           z3="1.59211"
                           zFract="0.28861651"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.80696"
                           xFract="0.98542934"
                           y3="2.96231"
                           yFract="0.502698"
                           z3="2.90419"
                           zFract="0.52646939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55093"
                           xFract="0.26318968"
                           y3="4.49781"
                           yFract="0.76326924"
                           z3="3.93922"
                           zFract="0.71409885"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.78869"
                           xFract="0.47323504"
                           y3="5.8433"
                           yFract="0.99159616"
                           z3="0.12916"
                           zFract="0.02341403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.62121"
                           xFract="0.78420997"
                           y3="1.51251"
                           yFract="0.25666988"
                           z3="1.21999"
                           zFract="0.22115887"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11854"
                           xFract="0.52920991"
                           y3="0.13343"
                           yFract="0.0226428"
                           z3="2.6255"
                           zFract="0.47594867"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34461"
                           xFract="0.73727151"
                           y3="1.41589"
                           yFract="0.24027366"
                           z3="4.32014"
                           zFract="0.78315174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77142"
                           xFract="0.47030435"
                           y3="3.01826"
                           yFract="0.5121926"
                           z3="0.13666"
                           zFract="0.02477362"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.54506"
                           xFract="0.77128747"
                           y3="4.40233"
                           yFract="0.74706647"
                           z3="1.35258"
                           zFract="0.24519469"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9959"
                           xFract="0.50839815"
                           y3="2.82318"
                           yFract="0.47908792"
                           z3="2.65458"
                           zFract="0.48122027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28932"
                           xFract="0.72788891"
                           y3="4.40883"
                           yFract="0.74816951"
                           z3="4.09937"
                           zFract="0.74313072"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;;s1s5s6;s6;s7;s2s4s10;s7s11;s2s6s10;s3s7s9s13;s2s4s6s8s10s12s13s14;s3s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.442">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05406"
                           xFract="0.00917387"
                           y3="5.75258"
                           yFract="0.97620116"
                           z3="5.45377"
                           zFract="0.98865534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41093"
                           xFract="0.23943196"
                           y3="1.43908"
                           yFract="0.24420896"
                           z3="1.38035"
                           zFract="0.25022881"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69801"
                           xFract="0.96694074"
                           y3="5.89017"
                           yFract="0.9995499"
                           z3="2.73123"
                           zFract="0.49511533"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59264"
                           xFract="0.27026778"
                           y3="1.44908"
                           yFract="0.24590594"
                           z3="4.15341"
                           zFract="0.75292705"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1477"
                           xFract="0.02506439"
                           y3="3.07456"
                           yFract="0.5217466"
                           z3="5.43792"
                           zFract="0.98578207"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41617"
                           xFract="0.24032118"
                           y3="4.42815"
                           yFract="0.75144808"
                           z3="1.59612"
                           zFract="0.28934344"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.79728"
                           xFract="0.98378666"
                           y3="2.96749"
                           yFract="0.50357704"
                           z3="2.90331"
                           zFract="0.52630986"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55208"
                           xFract="0.26338483"
                           y3="4.48997"
                           yFract="0.7619388"
                           z3="3.94454"
                           zFract="0.71506326"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.77884"
                           xFract="0.47156351"
                           y3="5.85173"
                           yFract="0.99302671"
                           z3="0.13132"
                           zFract="0.02380559"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.61454"
                           xFract="0.78307808"
                           y3="1.5119"
                           yFract="0.25656636"
                           z3="1.22194"
                           zFract="0.22151237"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12117"
                           xFract="0.52965622"
                           y3="0.12795"
                           yFract="0.02171286"
                           z3="2.61726"
                           zFract="0.47445493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34251"
                           xFract="0.73691514"
                           y3="1.42333"
                           yFract="0.24153621"
                           z3="4.32075"
                           zFract="0.78326232"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77165"
                           xFract="0.47034338"
                           y3="3.00057"
                           yFract="0.50919064"
                           z3="0.13517"
                           zFract="0.02450352"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.54973"
                           xFract="0.77207995"
                           y3="4.40482"
                           yFract="0.74748902"
                           z3="1.35721"
                           zFract="0.24603401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.99038"
                           xFract="0.50746142"
                           y3="2.80946"
                           yFract="0.47675966"
                           z3="2.65192"
                           zFract="0.48073807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30491"
                           xFract="0.7305345"
                           y3="4.41459"
                           yFract="0.74914697"
                           z3="4.09461"
                           zFract="0.74226783"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;;s1s5s6;s6;s7;s2s4s10;s7s11;s2s6s10;s3s7s9s13;s2s4s6s8s10s11s12s13s14;s3s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.443">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05907"
                           xFract="0.01002406"
                           y3="5.75209"
                           yFract="0.97611801"
                           z3="5.44679"
                           zFract="0.98739001"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41208"
                           xFract="0.23962711"
                           y3="1.43841"
                           yFract="0.24409526"
                           z3="1.3813"
                           zFract="0.25040103"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70183"
                           xFract="0.96758899"
                           y3="5.88963"
                           yFract="0.99945827"
                           z3="2.7417"
                           zFract="0.49701332"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59781"
                           xFract="0.27114512"
                           y3="1.45895"
                           yFract="0.24758086"
                           z3="4.15165"
                           zFract="0.752608"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15052"
                           xFract="0.02554294"
                           y3="3.07962"
                           yFract="0.52260527"
                           z3="5.43525"
                           zFract="0.98529805"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40683"
                           xFract="0.2387362"
                           y3="4.43129"
                           yFract="0.75198093"
                           z3="1.59913"
                           zFract="0.28988909"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.78832"
                           xFract="0.98226617"
                           y3="2.97151"
                           yFract="0.50425922"
                           z3="2.90218"
                           zFract="0.52610502"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55371"
                           xFract="0.26366144"
                           y3="4.48249"
                           yFract="0.76066946"
                           z3="3.95047"
                           zFract="0.71613824"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.77042"
                           xFract="0.47013466"
                           y3="5.85923"
                           yFract="0.99429945"
                           z3="0.13294"
                           zFract="0.02409926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60767"
                           xFract="0.78191226"
                           y3="1.51179"
                           yFract="0.2565477"
                           z3="1.22389"
                           zFract="0.22186586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12323"
                           xFract="0.5300058"
                           y3="0.12249"
                           yFract="0.0207863"
                           z3="2.60969"
                           zFract="0.47308265"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34057"
                           xFract="0.73658593"
                           y3="1.43091"
                           yFract="0.24282253"
                           z3="4.32098"
                           zFract="0.78330402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77276"
                           xFract="0.47053175"
                           y3="2.98392"
                           yFract="0.50636517"
                           z3="0.1331"
                           zFract="0.02412827"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.55298"
                           xFract="0.77263147"
                           y3="4.40643"
                           yFract="0.74776224"
                           z3="1.36115"
                           zFract="0.24674825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98551"
                           xFract="0.50663499"
                           y3="2.79656"
                           yFract="0.47457056"
                           z3="2.64974"
                           zFract="0.48034288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31926"
                           xFract="0.73296966"
                           y3="4.42008"
                           yFract="0.75007861"
                           z3="4.09083"
                           zFract="0.7415826"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;;s1s5s6;s6;s7;s2s4s10;s7s11;s2s6s10;s3s7s9s13;s2s4s6s8s10s11s12s13s14;s3s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.444">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06416"
                           xFract="0.01088782"
                           y3="5.75206"
                           yFract="0.97611292"
                           z3="5.43987"
                           zFract="0.98613556"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41198"
                           xFract="0.23961014"
                           y3="1.43788"
                           yFract="0.24400532"
                           z3="1.38277"
                           zFract="0.25066751"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70661"
                           xFract="0.96840014"
                           y3="5.89002"
                           yFract="0.99952445"
                           z3="2.75272"
                           zFract="0.49901102"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60193"
                           xFract="0.27184427"
                           y3="1.46812"
                           yFract="0.24913699"
                           z3="4.14943"
                           zFract="0.75220556"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15302"
                           xFract="0.02596718"
                           y3="3.08416"
                           yFract="0.5233757"
                           z3="5.43263"
                           zFract="0.9848231"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39796"
                           xFract="0.23723098"
                           y3="4.43432"
                           yFract="0.75249511"
                           z3="1.60116"
                           zFract="0.29025709"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.78017"
                           xFract="0.98088313"
                           y3="2.97433"
                           yFract="0.50473777"
                           z3="2.90082"
                           zFract="0.52585848"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55587"
                           xFract="0.26402798"
                           y3="4.47539"
                           yFract="0.75946461"
                           z3="3.95689"
                           zFract="0.71730206"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76344"
                           xFract="0.46895016"
                           y3="5.86574"
                           yFract="0.99540418"
                           z3="0.1340"
                           zFract="0.02429142"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60075"
                           xFract="0.78073795"
                           y3="1.51213"
                           yFract="0.25660539"
                           z3="1.22578"
                           zFract="0.22220848"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12472"
                           xFract="0.53025865"
                           y3="0.11707"
                           yFract="0.01986654"
                           z3="2.6029"
                           zFract="0.47185176"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33882"
                           xFract="0.73628896"
                           y3="1.43855"
                           yFract="0.24411902"
                           z3="4.32085"
                           zFract="0.78328045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77472"
                           xFract="0.47086436"
                           y3="2.96848"
                           yFract="0.50374504"
                           z3="0.13053"
                           zFract="0.02366238"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.55485"
                           xFract="0.77294881"
                           y3="4.40723"
                           yFract="0.74789799"
                           z3="1.36433"
                           zFract="0.24732472"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98136"
                           xFract="0.50593075"
                           y3="2.78465"
                           yFract="0.47254946"
                           z3="2.64803"
                           zFract="0.4800329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33221"
                           xFract="0.73516725"
                           y3="4.42527"
                           yFract="0.75095934"
                           z3="4.08809"
                           zFract="0.74108589"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;;s1s5s6;s6;s7;s2s4s10;s7s11;s2s6s10;s3s7s9s13;s2s4s6s8s10s11s12s13s14;s3s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.445">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06928"
                           xFract="0.01175668"
                           y3="5.75252"
                           yFract="0.97619098"
                           z3="5.43307"
                           zFract="0.98490286"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41058"
                           xFract="0.23937257"
                           y3="1.43749"
                           yFract="0.24393914"
                           z3="1.38475"
                           zFract="0.25102644"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71228"
                           xFract="0.96936233"
                           y3="5.89139"
                           yFract="0.99975694"
                           z3="2.76417"
                           zFract="0.50108667"/>
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                           y3="1.47654"
                           yFract="0.25056584"
                           z3="4.14675"
                           zFract="0.75171973"/>
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                           x3="0.15518"
                           xFract="0.02633373"
                           y3="3.08813"
                           yFract="0.5240494"
                           z3="5.4301"
                           zFract="0.98436446"/>
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                           x3="1.38963"
                           xFract="0.23581739"
                           y3="4.43718"
                           yFract="0.75298045"
                           z3="1.60222"
                           zFract="0.29044924"/>
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                           x3="5.77286"
                           xFract="0.97964264"
                           y3="2.97592"
                           yFract="0.50500759"
                           z3="2.8992"
                           zFract="0.5255648"/>
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                           xFract="0.26449126"
                           y3="4.46864"
                           yFract="0.75831915"
                           z3="3.96369"
                           zFract="0.71853476"/>
                     <atom elementType="Cu"
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                           x3="2.75791"
                           xFract="0.46801173"
                           y3="5.87123"
                           yFract="0.99633582"
                           z3="0.13446"
                           zFract="0.02437481"/>
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                           id="a10"
                           x3="4.59391"
                           xFract="0.77957721"
                           y3="1.51285"
                           yFract="0.25672758"
                           z3="1.22761"
                           zFract="0.22254022"/>
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                           id="a11"
                           x3="3.12564"
                           xFract="0.53041477"
                           y3="0.11169"
                           yFract="0.01895357"
                           z3="2.59696"
                           zFract="0.47077496"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33725"
                           xFract="0.73602253"
                           y3="1.44615"
                           yFract="0.24540872"
                           z3="4.32038"
                           zFract="0.78319525"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77753"
                           xFract="0.47134121"
                           y3="2.95438"
                           yFract="0.50135229"
                           z3="0.12757"
                           zFract="0.02312579"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.55539"
                           xFract="0.77304045"
                           y3="4.40728"
                           yFract="0.74790648"
                           z3="1.36673"
                           zFract="0.24775979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97792"
                           xFract="0.50534699"
                           y3="2.77386"
                           yFract="0.47071842"
                           z3="2.64676"
                           zFract="0.47980267"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34364"
                           xFract="0.7371069"
                           y3="4.43015"
                           yFract="0.75178747"
                           z3="4.0864"
                           zFract="0.74077953"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
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                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;;s1s5s6;s6;s7;s2s4s10;s7s11;s2s6s10;s3s7s9s13;s2s4s6s8s10s11s12s13s14;s3s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.446">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="0.07438"
                           xFract="0.01262214"
                           y3="5.75351"
                           yFract="0.97635898"
                           z3="5.42643"
                           zFract="0.98369917"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40785"
                           xFract="0.23890929"
                           y3="1.43723"
                           yFract="0.24389502"
                           z3="1.38722"
                           zFract="0.2514742"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71879"
                           xFract="0.97046707"
                           y3="0.00092"
                           yFract="0.00015612"
                           z3="2.77595"
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                     <atom elementType="Cu"
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                           x3="1.60692"
                           xFract="0.27269107"
                           y3="1.48417"
                           yFract="0.25186064"
                           z3="4.1436"
                           zFract="0.75114871"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15697"
                           xFract="0.02663749"
                           y3="3.09152"
                           yFract="0.52462467"
                           z3="5.42771"
                           zFract="0.9839312"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3819"
                           xFract="0.23450563"
                           y3="4.43985"
                           yFract="0.75343354"
                           z3="1.60238"
                           zFract="0.29047825"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76642"
                           xFract="0.97854978"
                           y3="2.97629"
                           yFract="0.50507038"
                           z3="2.89733"
                           zFract="0.52522581"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56192"
                           xFract="0.26505466"
                           y3="4.4622"
                           yFract="0.75722629"
                           z3="3.97078"
                           zFract="0.71982002"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75379"
                           xFract="0.46731258"
                           y3="5.87572"
                           yFract="0.99709777"
                           z3="0.13431"
                           zFract="0.02434762"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58724"
                           xFract="0.77844533"
                           y3="1.51385"
                           yFract="0.25689728"
                           z3="1.22935"
                           zFract="0.22285565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12601"
                           xFract="0.53047756"
                           y3="0.10635"
                           yFract="0.01804738"
                           z3="2.5919"
                           zFract="0.46985769"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33587"
                           xFract="0.73578835"
                           y3="1.45366"
                           yFract="0.24668315"
                           z3="4.31956"
                           zFract="0.7830466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78115"
                           xFract="0.47195552"
                           y3="2.94166"
                           yFract="0.49919374"
                           z3="0.12432"
                           zFract="0.02253664"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.55467"
                           xFract="0.77291826"
                           y3="4.40666"
                           yFract="0.74780127"
                           z3="1.36834"
                           zFract="0.24805165"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97521"
                           xFract="0.5048871"
                           y3="2.76429"
                           yFract="0.46909441"
                           z3="2.64588"
                           zFract="0.47964315"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35349"
                           xFract="0.73877842"
                           y3="4.4347"
                           yFract="0.7525596"
                           z3="4.08576"
                           zFract="0.74066351"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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"/>
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                     <bond atomRefs2="a7 a10" order="S"/>
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                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s11s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.447">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="5.75506"
                           yFract="0.97662201"
                           z3="5.42001"
                           zFract="0.98253535"/>
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                           x3="1.40378"
                           xFract="0.23821862"
                           y3="1.43709"
                           yFract="0.24387126"
                           z3="1.39018"
                           zFract="0.25201079"/>
                     <atom elementType="Cu"
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                           xFract="0.97170247"
                           y3="0.00425"
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                           y3="1.49097"
                           yFract="0.25301459"
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                           y3="3.09429"
                           yFract="0.52509474"
                           z3="5.4255"
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                     <atom elementType="Cu"
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                           xFract="0.23329738"
                           y3="4.44228"
                           yFract="0.75384591"
                           z3="1.60168"
                           zFract="0.29035135"/>
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                           xFract="0.97760796"
                           y3="2.97547"
                           yFract="0.50493123"
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                           xFract="0.26572157"
                           y3="4.45605"
                           yFract="0.75618265"
                           z3="3.97805"
                           zFract="0.72113793"/>
                     <atom elementType="Cu"
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                           xFract="0.46684761"
                           y3="5.87923"
                           yFract="0.99769341"
                           z3="0.13356"
                           zFract="0.02421166"/>
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                           xFract="0.77735926"
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                           yFract="0.25710431"
                           z3="1.23098"
                           zFract="0.22315113"/>
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                           y3="0.10105"
                           yFract="0.01714798"
                           z3="2.58775"
                           zFract="0.46910538"/>
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                           x3="4.33469"
                           xFract="0.7355881"
                           y3="1.46103"
                           yFract="0.24793383"
                           z3="4.31842"
                           zFract="0.78283994"/>
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                           xFract="0.47270219"
                           y3="2.93037"
                           yFract="0.49727785"
                           z3="0.12084"
                           zFract="0.02190578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.55278"
                           xFract="0.77259753"
                           y3="4.40547"
                           yFract="0.74759933"
                           z3="1.36917"
                           zFract="0.24820211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97323"
                           xFract="0.5045511"
                           y3="2.75599"
                           yFract="0.46768591"
                           z3="2.64536"
                           zFract="0.47954888"/>
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                           id="a16"
                           x3="4.36172"
                           xFract="0.74017504"
                           y3="4.43891"
                           yFract="0.75327403"
                           z3="4.08615"
                           zFract="0.74073421"/>
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                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s11s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.448">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08435"
                           xFract="0.01431402"
                           y3="5.75719"
                           yFract="0.97698347"
                           z3="5.41384"
                           zFract="0.98141686"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39841"
                           xFract="0.23730734"
                           y3="1.43705"
                           yFract="0.24386447"
                           z3="1.39358"
                           zFract="0.25262714"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73404"
                           xFract="0.97305496"
                           y3="0.00855"
                           yFract="0.00145092"
                           z3="2.80013"
                           zFract="0.50760547"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60747"
                           xFract="0.2727844"
                           y3="1.49695"
                           yFract="0.25402938"
                           z3="4.13596"
                           zFract="0.74976373"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15939"
                           xFract="0.02704816"
                           y3="3.09643"
                           yFract="0.52545789"
                           z3="5.4235"
                           zFract="0.98316802"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36829"
                           xFract="0.23219604"
                           y3="4.44446"
                           yFract="0.75421585"
                           z3="1.60018"
                           zFract="0.29007943"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75621"
                           xFract="0.97681716"
                           y3="2.97349"
                           yFract="0.50459522"
                           z3="2.89282"
                           zFract="0.52440824"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57041"
                           xFract="0.26649539"
                           y3="4.45015"
                           yFract="0.75518143"
                           z3="3.98543"
                           zFract="0.72247577"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.74963"
                           xFract="0.46660664"
                           y3="5.88182"
                           yFract="0.99813293"
                           z3="0.13221"
                           zFract="0.02396693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57477"
                           xFract="0.77632919"
                           y3="1.51644"
                           yFract="0.25733679"
                           z3="1.2325"
                           zFract="0.22342668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12512"
                           xFract="0.53032653"
                           y3="0.09577"
                           yFract="0.01625197"
                           z3="2.58452"
                           zFract="0.46851985"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33373"
                           xFract="0.73542519"
                           y3="1.46821"
                           yFract="0.24915226"
                           z3="4.31696"
                           zFract="0.78257528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.79068"
                           xFract="0.47357274"
                           y3="2.92049"
                           yFract="0.49560123"
                           z3="0.11722"
                           zFract="0.02124955"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.54981"
                           xFract="0.77209353"
                           y3="4.4038"
                           yFract="0.74731593"
                           z3="1.36924"
                           zFract="0.2482148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97195"
                           xFract="0.50433389"
                           y3="2.74901"
                           yFract="0.46650142"
                           z3="2.64516"
                           zFract="0.47951262"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36832"
                           xFract="0.74129505"
                           y3="4.44279"
                           yFract="0.75393245"
                           z3="4.08757"
                           zFract="0.74099163"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s11s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.449">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08918"
                           xFract="0.01513367"
                           y3="5.75992"
                           yFract="0.97744674"
                           z3="5.40796"
                           zFract="0.98035094"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39176"
                           xFract="0.23617885"
                           y3="1.43712"
                           yFract="0.24387635"
                           z3="1.3974"
                           zFract="0.25331963"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74265"
                           xFract="0.97451606"
                           y3="0.01377"
                           yFract="0.00233674"
                           z3="2.81238"
                           zFract="0.50982614"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60607"
                           xFract="0.27254682"
                           y3="1.50208"
                           yFract="0.25489993"
                           z3="4.13149"
                           zFract="0.74895341"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1600"
                           xFract="0.02715168"
                           y3="3.09794"
                           yFract="0.52571414"
                           z3="5.42172"
                           zFract="0.98284534"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36241"
                           xFract="0.23119821"
                           y3="4.44637"
                           yFract="0.75453997"
                           z3="1.59795"
                           zFract="0.28967518"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75243"
                           xFract="0.97617571"
                           y3="2.9704"
                           yFract="0.50407086"
                           z3="2.89019"
                           zFract="0.52393148"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5756"
                           xFract="0.26737612"
                           y3="4.44443"
                           yFract="0.75421076"
                           z3="3.99282"
                           zFract="0.72381542"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.74948"
                           xFract="0.46658118"
                           y3="5.88355"
                           yFract="0.9984265"
                           z3="0.13027"
                           zFract="0.02361525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.56909"
                           xFract="0.77536531"
                           y3="1.51788"
                           yFract="0.25758116"
                           z3="1.23391"
                           zFract="0.22368228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1239"
                           xFract="0.5301195"
                           y3="0.09051"
                           yFract="0.01535936"
                           z3="2.58221"
                           zFract="0.4681011"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33298"
                           xFract="0.73529792"
                           y3="1.47517"
                           yFract="0.25033336"
                           z3="4.3152"
                           zFract="0.78225622"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7965"
                           xFract="0.47456038"
                           y3="2.91201"
                           yFract="0.49416219"
                           z3="0.11352"
                           zFract="0.02057882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.54585"
                           xFract="0.77142153"
                           y3="4.40171"
                           yFract="0.74696126"
                           z3="1.3686"
                           zFract="0.24809878"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97138"
                           xFract="0.50423716"
                           y3="2.7434"
                           yFract="0.46554942"
                           z3="2.64522"
                           zFract="0.4795235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37331"
                           xFract="0.74214184"
                           y3="4.44633"
                           yFract="0.75453318"
                           z3="4.08998"
                           zFract="0.74142851"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s11s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.450">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09385"
                           xFract="0.01592615"
                           y3="5.76324"
                           yFract="0.97801014"
                           z3="5.4024"
                           zFract="0.97934303"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38391"
                           xFract="0.23484672"
                           y3="1.43728"
                           yFract="0.2439035"
                           z3="1.40157"
                           zFract="0.25407556"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75182"
                           xFract="0.97607219"
                           y3="0.01986"
                           yFract="0.0033702"
                           z3="2.82464"
                           zFract="0.51204862"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60357"
                           xFract="0.27212258"
                           y3="1.50637"
                           yFract="0.25562793"
                           z3="4.12661"
                           zFract="0.74806877"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1602"
                           xFract="0.02718562"
                           y3="3.09881"
                           yFract="0.52586177"
                           z3="5.4202"
                           zFract="0.9825698"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35716"
                           xFract="0.2303073"
                           y3="4.44801"
                           yFract="0.75481828"
                           z3="1.59505"
                           zFract="0.28914947"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74952"
                           xFract="0.97568188"
                           y3="2.96627"
                           yFract="0.50337"
                           z3="2.88731"
                           zFract="0.52340939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58144"
                           xFract="0.26836716"
                           y3="4.43886"
                           yFract="0.75326554"
                           z3="4.00016"
                           zFract="0.72514601"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75055"
                           xFract="0.46676276"
                           y3="5.88449"
                           yFract="0.99858602"
                           z3="0.12777"
                           zFract="0.02316205"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.56383"
                           xFract="0.7744727"
                           y3="1.51933"
                           yFract="0.25782722"
                           z3="1.23519"
                           zFract="0.22391432"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12217"
                           xFract="0.52982592"
                           y3="0.08528"
                           yFract="0.01447184"
                           z3="2.58082"
                           zFract="0.46784912"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33246"
                           xFract="0.73520968"
                           y3="1.48186"
                           yFract="0.25146864"
                           z3="4.31315"
                           zFract="0.7818846"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80293"
                           xFract="0.47565154"
                           y3="2.90491"
                           yFract="0.49295734"
                           z3="0.10981"
                           zFract="0.01990627"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.5410"
                           xFract="0.77059849"
                           y3="4.3993"
                           yFract="0.74655229"
                           z3="1.36728"
                           zFract="0.24785949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97147"
                           xFract="0.50425243"
                           y3="2.73916"
                           yFract="0.4648299"
                           z3="2.64551"
                           zFract="0.47957607"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3767"
                           xFract="0.74271711"
                           y3="4.44955"
                           yFract="0.75507961"
                           z3="4.09332"
                           zFract="0.74203398"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s11s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.451">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09835"
                           xFract="0.0166898"
                           y3="5.76715"
                           yFract="0.97867366"
                           z3="5.39722"
                           zFract="0.978404"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37492"
                           xFract="0.23332114"
                           y3="1.43755"
                           yFract="0.24394932"
                           z3="1.40606"
                           zFract="0.2548895"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76148"
                           xFract="0.97771147"
                           y3="0.02676"
                           yFract="0.00454112"
                           z3="2.83686"
                           zFract="0.51426386"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59999"
                           xFract="0.27151506"
                           y3="1.50982"
                           yFract="0.25621339"
                           z3="4.12136"
                           zFract="0.74711705"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15997"
                           xFract="0.02714658"
                           y3="3.09903"
                           yFract="0.52589911"
                           z3="5.41895"
                           zFract="0.9823432"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35251"
                           xFract="0.2295182"
                           y3="4.44937"
                           yFract="0.75504907"
                           z3="1.59154"
                           zFract="0.28851318"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74747"
                           xFract="0.975334"
                           y3="2.96118"
                           yFract="0.50250624"
                           z3="2.8842"
                           zFract="0.52284562"/>
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                           id="a8"
                           x3="1.58792"
                           xFract="0.2694668"
                           y3="4.4334"
                           yFract="0.75233899"
                           z3="4.00737"
                           zFract="0.72645303"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75279"
                           xFract="0.46714288"
                           y3="5.88473"
                           yFract="0.99862675"
                           z3="0.12474"
                           zFract="0.02261277"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55904"
                           xFract="0.77365984"
                           y3="1.52072"
                           yFract="0.2580631"
                           z3="1.23635"
                           zFract="0.2241246"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11994"
                           xFract="0.52944749"
                           y3="0.08007"
                           yFract="0.01358772"
                           z3="2.58034"
                           zFract="0.4677621"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33216"
                           xFract="0.73515877"
                           y3="1.48826"
                           yFract="0.2525547"
                           z3="4.31081"
                           zFract="0.78146041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80992"
                           xFract="0.47683773"
                           y3="2.89915"
                           yFract="0.49197988"
                           z3="0.10614"
                           zFract="0.01924098"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.53535"
                           xFract="0.7696397"
                           y3="4.39664"
                           yFract="0.74610089"
                           z3="1.36534"
                           zFract="0.24750781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97221"
                           xFract="0.50437801"
                           y3="2.73631"
                           yFract="0.46434626"
                           z3="2.64598"
                           zFract="0.47966127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37856"
                           xFract="0.74303275"
                           y3="4.45242"
                           yFract="0.75556664"
                           z3="4.09757"
                           zFract="0.74280442"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s11s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.452">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10266"
                           xFract="0.01742119"
                           y3="5.77166"
                           yFract="0.979439"
                           z3="5.39243"
                           zFract="0.97753567"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36489"
                           xFract="0.23161907"
                           y3="1.43791"
                           yFract="0.24401041"
                           z3="1.4108"
                           zFract="0.25574877"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77156"
                           xFract="0.97942203"
                           y3="0.03438"
                           yFract="0.00583422"
                           z3="2.84897"
                           zFract="0.51645915"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59538"
                           xFract="0.27073275"
                           y3="1.51246"
                           yFract="0.25666139"
                           z3="4.11576"
                           zFract="0.74610189"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15932"
                           xFract="0.02703628"
                           y3="3.0986"
                           yFract="0.52582614"
                           z3="5.41796"
                           zFract="0.98216373"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34846"
                           xFract="0.22883093"
                           y3="4.45045"
                           yFract="0.75523234"
                           z3="1.58747"
                           zFract="0.28777537"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74623"
                           xFract="0.97512358"
                           y3="2.95522"
                           yFract="0.50149484"
                           z3="2.88087"
                           zFract="0.52224196"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59501"
                           xFract="0.27066996"
                           y3="4.42802"
                           yFract="0.75142601"
                           z3="4.01438"
                           zFract="0.7277238"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75613"
                           xFract="0.46770967"
                           y3="5.88436"
                           yFract="0.99856396"
                           z3="0.12122"
                           zFract="0.02197467"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55473"
                           xFract="0.77292844"
                           y3="1.52199"
                           yFract="0.25827862"
                           z3="1.23739"
                           zFract="0.22431313"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11722"
                           xFract="0.52898591"
                           y3="0.0749"
                           yFract="0.01271038"
                           z3="2.58075"
                           zFract="0.46783643"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33211"
                           xFract="0.73515028"
                           y3="1.49433"
                           yFract="0.25358477"
                           z3="4.30819"
                           zFract="0.78098546"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.81739"
                           xFract="0.47810537"
                           y3="2.89468"
                           yFract="0.49122133"
                           z3="0.10256"
                           zFract="0.018592"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.52898"
                           xFract="0.76855872"
                           y3="4.3938"
                           yFract="0.74561895"
                           z3="1.36281"
                           zFract="0.24704918"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97356"
                           xFract="0.5046071"
                           y3="2.73487"
                           yFract="0.46410189"
                           z3="2.6466"
                           zFract="0.47977367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37893"
                           xFract="0.74309554"
                           y3="4.45495"
                           yFract="0.75599598"
                           z3="4.10265"
                           zFract="0.74372532"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s11s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.453">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10676"
                           xFract="0.01811696"
                           y3="5.77674"
                           yFract="0.98030106"
                           z3="5.38807"
                           zFract="0.97674529"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35393"
                           xFract="0.22975918"
                           y3="1.43838"
                           yFract="0.24409017"
                           z3="1.41572"
                           zFract="0.25664066"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78196"
                           xFract="0.98118689"
                           y3="0.04262"
                           yFract="0.00723253"
                           z3="2.86093"
                           zFract="0.51862725"/>
                     <atom elementType="Cu"
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                           x3="1.58978"
                           xFract="0.26978244"
                           y3="1.51431"
                           yFract="0.25697534"
                           z3="4.10988"
                           zFract="0.74503597"/>
                     <atom elementType="Cu"
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                           x3="0.15823"
                           xFract="0.02685131"
                           y3="3.09753"
                           yFract="0.52564456"
                           z3="5.41725"
                           zFract="0.98203502"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3450"
                           xFract="0.22824377"
                           y3="4.45125"
                           yFract="0.7553681"
                           z3="1.5829"
                           zFract="0.28694693"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74581"
                           xFract="0.97505231"
                           y3="2.94848"
                           yFract="0.50035108"
                           z3="2.87733"
                           zFract="0.52160023"/>
                     <atom elementType="Cu"
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                           x3="1.6027"
                           xFract="0.27197494"
                           y3="4.42267"
                           yFract="0.75051813"
                           z3="4.02112"
                           zFract="0.72894562"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76053"
                           xFract="0.46845634"
                           y3="5.88347"
                           yFract="0.99841293"
                           z3="0.11725"
                           zFract="0.02125499"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55093"
                           xFract="0.77228359"
                           y3="1.52307"
                           yFract="0.25846189"
                           z3="1.2383"
                           zFract="0.2244781"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11402"
                           xFract="0.52844288"
                           y3="0.06978"
                           yFract="0.01184152"
                           z3="2.58205"
                           zFract="0.46807209"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33231"
                           xFract="0.73518422"
                           y3="1.50003"
                           yFract="0.25455205"
                           z3="4.30529"
                           zFract="0.78045975"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82525"
                           xFract="0.4794392"
                           y3="2.89145"
                           yFract="0.4906732"
                           z3="0.09911"
                           zFract="0.01796659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.52199"
                           xFract="0.76737253"
                           y3="4.39083"
                           yFract="0.74511495"
                           z3="1.35976"
                           zFract="0.24649627"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97548"
                           xFract="0.50493292"
                           y3="2.73484"
                           yFract="0.4640968"
                           z3="2.64733"
                           zFract="0.479906"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37789"
                           xFract="0.74291906"
                           y3="4.45712"
                           yFract="0.75636423"
                           z3="4.10852"
                           zFract="0.74478943"/>
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                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
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                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;;s1s5s6;s6;s3s7;s2s3s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s11s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.454">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11062"
                           xFract="0.01877199"
                           y3="5.78237"
                           yFract="0.98125646"
                           z3="5.38418"
                           zFract="0.97604012"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34219"
                           xFract="0.22776692"
                           y3="1.43895"
                           yFract="0.2441869"
                           z3="1.42076"
                           zFract="0.25755431"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.79261"
                           xFract="0.98299417"
                           y3="0.05137"
                           yFract="0.00871738"
                           z3="2.87268"
                           zFract="0.52075728"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58328"
                           xFract="0.26867941"
                           y3="1.5154"
                           yFract="0.25716031"
                           z3="4.10378"
                           zFract="0.74393017"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15671"
                           xFract="0.02659337"
                           y3="3.09582"
                           yFract="0.52535438"
                           z3="5.41681"
                           zFract="0.98195526"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34212"
                           xFract="0.22775504"
                           y3="4.45178"
                           yFract="0.75545804"
                           z3="1.57788"
                           zFract="0.2860369"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74615"
                           xFract="0.97511"
                           y3="2.94109"
                           yFract="0.49909701"
                           z3="2.8736"
                           zFract="0.52092406"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61093"
                           xFract="0.27337155"
                           y3="4.41734"
                           yFract="0.74961364"
                           z3="4.02752"
                           zFract="0.73010581"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76592"
                           xFract="0.46937101"
                           y3="5.88216"
                           yFract="0.99819062"
                           z3="0.11289"
                           zFract="0.02046461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54764"
                           xFract="0.77172529"
                           y3="1.5239"
                           yFract="0.25860274"
                           z3="1.2391"
                           zFract="0.22462312"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11033"
                           xFract="0.52781669"
                           y3="0.06473"
                           yFract="0.01098455"
                           z3="2.5842"
                           zFract="0.46846184"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33275"
                           xFract="0.73525889"
                           y3="1.50533"
                           yFract="0.25545145"
                           z3="4.30214"
                           zFract="0.77988872"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83342"
                           xFract="0.48082563"
                           y3="2.88941"
                           yFract="0.49032702"
                           z3="0.09582"
                           zFract="0.01737018"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.51448"
                           xFract="0.7660981"
                           y3="4.3878"
                           yFract="0.74460076"
                           z3="1.35624"
                           zFract="0.24585817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97793"
                           xFract="0.50534868"
                           y3="2.73621"
                           yFract="0.46432929"
                           z3="2.64813"
                           zFract="0.48005102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3755"
                           xFract="0.74251348"
                           y3="4.45893"
                           yFract="0.75667138"
                           z3="4.11508"
                           zFract="0.74597862"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;;s1s5s6;s6;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s11s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.455">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11422"
                           xFract="0.0193829"
                           y3="5.7885"
                           yFract="0.98229671"
                           z3="5.3808"
                           zFract="0.97542739"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32983"
                           xFract="0.22566945"
                           y3="1.43964"
                           yFract="0.24430399"
                           z3="1.42582"
                           zFract="0.25847158"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80338"
                           xFract="0.98482182"
                           y3="0.06049"
                           yFract="0.01026503"
                           z3="2.88416"
                           zFract="0.52283837"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57597"
                           xFract="0.26743891"
                           y3="1.51577"
                           yFract="0.2572231"
                           z3="4.09751"
                           zFract="0.74279354"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15474"
                           xFract="0.02625906"
                           y3="3.0935"
                           yFract="0.52496068"
                           z3="5.41663"
                           zFract="0.98192263"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3398"
                           xFract="0.22736134"
                           y3="4.45204"
                           yFract="0.75550216"
                           z3="1.57249"
                           zFract="0.28505981"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74721"
                           xFract="0.97528988"
                           y3="2.93319"
                           yFract="0.49775639"
                           z3="2.86971"
                           zFract="0.52021888"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61965"
                           xFract="0.27485132"
                           y3="4.4120"
                           yFract="0.74870745"
                           z3="4.03355"
                           zFract="0.73119892"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.77224"
                           xFract="0.47044351"
                           y3="5.88052"
                           yFract="0.99791232"
                           z3="0.10817"
                           zFract="0.01960898"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54488"
                           xFract="0.77125692"
                           y3="1.52439"
                           yFract="0.25868589"
                           z3="1.23979"
                           zFract="0.2247482"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10617"
                           xFract="0.52711075"
                           y3="0.05978"
                           yFract="0.01014454"
                           z3="2.58717"
                           zFract="0.46900024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33344"
                           xFract="0.73537598"
                           y3="1.51017"
                           yFract="0.25627279"
                           z3="4.29873"
                           zFract="0.77927056"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84179"
                           xFract="0.482246"
                           y3="2.88849"
                           yFract="0.4901709"
                           z3="0.09272"
                           zFract="0.01680821"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.50652"
                           xFract="0.76474731"
                           y3="4.38476"
                           yFract="0.74408488"
                           z3="1.35232"
                           zFract="0.24514756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98086"
                           xFract="0.5058459"
                           y3="2.73897"
                           yFract="0.46479765"
                           z3="2.64898"
                           zFract="0.48020511"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37187"
                           xFract="0.74189747"
                           y3="4.46036"
                           yFract="0.75691405"
                           z3="4.12226"
                           zFract="0.74728021"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;;s1s5s6;s6;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s11s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.456">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11753"
                           xFract="0.0199446"
                           y3="5.79509"
                           yFract="0.98341502"
                           z3="5.37795"
                           zFract="0.97491075"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31704"
                           xFract="0.22349902"
                           y3="1.44045"
                           yFract="0.24444144"
                           z3="1.43083"
                           zFract="0.25937979"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.81417"
                           xFract="0.98665286"
                           y3="0.06983"
                           yFract="0.01185001"
                           z3="2.8953"
                           zFract="0.52485782"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56796"
                           xFract="0.26607963"
                           y3="1.51548"
                           yFract="0.25717388"
                           z3="4.09116"
                           zFract="0.74164242"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15234"
                           xFract="0.02585179"
                           y3="3.09058"
                           yFract="0.52446516"
                           z3="5.4167"
                           zFract="0.98193532"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33803"
                           xFract="0.22706098"
                           y3="4.45203"
                           yFract="0.75550046"
                           z3="1.56675"
                           zFract="0.28401927"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74895"
                           xFract="0.97558516"
                           y3="2.92493"
                           yFract="0.49635469"
                           z3="2.86568"
                           zFract="0.51948832"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62878"
                           xFract="0.27640066"
                           y3="4.40664"
                           yFract="0.74779787"
                           z3="4.03915"
                           zFract="0.73221409"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.77942"
                           xFract="0.47166194"
                           y3="5.87866"
                           yFract="0.99759668"
                           z3="0.10317"
                           zFract="0.01870258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54263"
                           xFract="0.7708751"
                           y3="1.5245"
                           yFract="0.25870456"
                           z3="1.24038"
                           zFract="0.22485516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10155"
                           xFract="0.52632675"
                           y3="0.05495"
                           yFract="0.0093249"
                           z3="2.59093"
                           zFract="0.46968185"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33437"
                           xFract="0.7355338"
                           y3="1.51453"
                           yFract="0.25701267"
                           z3="4.29508"
                           zFract="0.77860889"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85025"
                           xFract="0.48368164"
                           y3="2.88861"
                           yFract="0.49019126"
                           z3="0.08984"
                           zFract="0.01628613"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.49822"
                           xFract="0.76333881"
                           y3="4.38178"
                           yFract="0.74357918"
                           z3="1.34806"
                           zFract="0.24437531"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98421"
                           xFract="0.50641439"
                           y3="2.74309"
                           yFract="0.46549681"
                           z3="2.64985"
                           zFract="0.48036282"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36711"
                           xFract="0.74108971"
                           y3="4.46142"
                           yFract="0.75709393"
                           z3="4.12997"
                           zFract="0.74867787"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;;s1s5s6;s6;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.457">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12053"
                           xFract="0.0204537"
                           y3="5.80205"
                           yFract="0.98459612"
                           z3="5.37568"
                           zFract="0.97449924"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30403"
                           xFract="0.22129125"
                           y3="1.44141"
                           yFract="0.24460435"
                           z3="1.43569"
                           zFract="0.26026081"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82486"
                           xFract="0.98846693"
                           y3="0.07921"
                           yFract="0.01344178"
                           z3="2.90603"
                           zFract="0.52680294"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55941"
                           xFract="0.26462871"
                           y3="1.51462"
                           yFract="0.25702794"
                           z3="4.0848"
                           zFract="0.74048949"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14951"
                           xFract="0.02537154"
                           y3="3.08711"
                           yFract="0.52387631"
                           z3="5.41701"
                           zFract="0.98199152"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33679"
                           xFract="0.22685055"
                           y3="4.45177"
                           yFract="0.75545634"
                           z3="1.56073"
                           zFract="0.28292797"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7513"
                           xFract="0.97598395"
                           y3="2.91647"
                           yFract="0.49491904"
                           z3="2.86156"
                           zFract="0.51874145"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63824"
                           xFract="0.27800601"
                           y3="4.40125"
                           yFract="0.7468832"
                           z3="4.04427"
                           zFract="0.73314224"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.78737"
                           xFract="0.47301104"
                           y3="5.87669"
                           yFract="0.99726238"
                           z3="0.09796"
                           zFract="0.01775812"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54089"
                           xFract="0.77057982"
                           y3="1.52414"
                           yFract="0.25864347"
                           z3="1.24087"
                           zFract="0.22494398"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09648"
                           xFract="0.52546638"
                           y3="0.0503"
                           yFract="0.00853581"
                           z3="2.59544"
                           zFract="0.47049942"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33553"
                           xFract="0.73573065"
                           y3="1.51835"
                           yFract="0.25766092"
                           z3="4.29121"
                           zFract="0.77790734"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85868"
                           xFract="0.4851122"
                           y3="2.8897"
                           yFract="0.49037623"
                           z3="0.08719"
                           zFract="0.01580574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48969"
                           xFract="0.76189129"
                           y3="4.37891"
                           yFract="0.74309215"
                           z3="1.34352"
                           zFract="0.2435523"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98792"
                           xFract="0.50704396"
                           y3="2.74851"
                           yFract="0.46641657"
                           z3="2.65072"
                           zFract="0.48052054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36134"
                           xFract="0.74011055"
                           y3="4.4621"
                           yFract="0.75720932"
                           z3="4.13813"
                           zFract="0.75015711"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" 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="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;;s1s5s6;s6;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.458">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1232"
                           xFract="0.02090679"
                           y3="5.80932"
                           yFract="0.98582982"
                           z3="5.37403"
                           zFract="0.97420013"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29101"
                           xFract="0.21908178"
                           y3="1.4425"
                           yFract="0.24478932"
                           z3="1.44031"
                           zFract="0.26109832"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8353"
                           xFract="0.99023858"
                           y3="0.08842"
                           yFract="0.01500469"
                           z3="2.91627"
                           zFract="0.52865924"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55049"
                           xFract="0.26311501"
                           y3="1.51326"
                           yFract="0.25679715"
                           z3="4.07854"
                           zFract="0.73935468"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14626"
                           xFract="0.02482003"
                           y3="3.08311"
                           yFract="0.52319751"
                           z3="5.41751"
                           zFract="0.98208216"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33607"
                           xFract="0.22672837"
                           y3="4.45128"
                           yFract="0.75537319"
                           z3="1.55447"
                           zFract="0.28179316"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75421"
                           xFract="0.97647777"
                           y3="2.90799"
                           yFract="0.49348001"
                           z3="2.85738"
                           zFract="0.51798371"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6479"
                           xFract="0.27964529"
                           y3="4.39583"
                           yFract="0.74596344"
                           z3="4.04888"
                           zFract="0.73397793"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.79601"
                           xFract="0.47447723"
                           y3="5.87471"
                           yFract="0.99692637"
                           z3="0.0926"
                           zFract="0.01678646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53962"
                           xFract="0.77036431"
                           y3="1.52326"
                           yFract="0.25849413"
                           z3="1.2413"
                           zFract="0.22502193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09099"
                           xFract="0.52453473"
                           y3="0.04586"
                           yFract="0.00778235"
                           z3="2.60062"
                           zFract="0.47143845"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33691"
                           xFract="0.73596483"
                           y3="1.52161"
                           yFract="0.25821413"
                           z3="4.28713"
                           zFract="0.77716772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.86697"
                           xFract="0.486519"
                           y3="2.89165"
                           yFract="0.49070714"
                           z3="0.08481"
                           zFract="0.01537429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48102"
                           xFract="0.76042001"
                           y3="4.37621"
                           yFract="0.74263396"
                           z3="1.33877"
                           zFract="0.24269122"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.99193"
                           xFract="0.50772445"
                           y3="2.75517"
                           yFract="0.46754676"
                           z3="2.65157"
                           zFract="0.48067462"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35469"
                           xFract="0.73898206"
                           y3="4.46239"
                           yFract="0.75725853"
                           z3="4.14662"
                           zFract="0.75169617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;;s1s5s6;s6;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.459">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1255"
                           xFract="0.0212971"
                           y3="5.81681"
                           yFract="0.98710086"
                           z3="5.37301"
                           zFract="0.97401523"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27821"
                           xFract="0.21690964"
                           y3="1.44375"
                           yFract="0.24500145"
                           z3="1.44458"
                           zFract="0.26187238"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84534"
                           xFract="0.99194234"
                           y3="0.09726"
                           yFract="0.01650482"
                           z3="2.92594"
                           zFract="0.53041221"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54136"
                           xFract="0.26156567"
                           y3="1.51151"
                           yFract="0.25650018"
                           z3="4.07247"
                           zFract="0.73825431"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14261"
                           xFract="0.02420063"
                           y3="3.07863"
                           yFract="0.52243727"
                           z3="5.41819"
                           zFract="0.98220543"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33584"
                           xFract="0.22668934"
                           y3="4.45057"
                           yFract="0.7552527"
                           z3="1.54802"
                           zFract="0.28062391"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7576"
                           xFract="0.97705304"
                           y3="2.89968"
                           yFract="0.49206982"
                           z3="2.85317"
                           zFract="0.51722052"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65766"
                           xFract="0.28130154"
                           y3="4.39038"
                           yFract="0.74503858"
                           z3="4.05295"
                           zFract="0.73471574"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.80524"
                           xFract="0.47604354"
                           y3="5.87284"
                           yFract="0.99660904"
                           z3="0.08717"
                           zFract="0.01580211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5388"
                           xFract="0.77022516"
                           y3="1.52182"
                           yFract="0.25824977"
                           z3="1.24166"
                           zFract="0.22508719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0851"
                           xFract="0.52353521"
                           y3="0.04169"
                           yFract="0.00707471"
                           z3="2.60643"
                           zFract="0.47249168"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33847"
                           xFract="0.73622956"
                           y3="1.52427"
                           yFract="0.25866553"
                           z3="4.28287"
                           zFract="0.77639547"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87499"
                           xFract="0.48787997"
                           y3="2.89436"
                           yFract="0.49116702"
                           z3="0.08271"
                           zFract="0.01499361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47234"
                           xFract="0.75894703"
                           y3="4.37372"
                           yFract="0.74221141"
                           z3="1.3339"
                           zFract="0.24180839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.99617"
                           xFract="0.50844397"
                           y3="2.76299"
                           yFract="0.4688738"
                           z3="2.65237"
                           zFract="0.48081965"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34733"
                           xFract="0.73773309"
                           y3="4.4623"
                           yFract="0.75724326"
                           z3="4.15536"
                           zFract="0.75328055"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;;s1s5s6;s6;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.460">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12743"
                           xFract="0.02162461"
                           y3="5.82442"
                           yFract="0.98839226"
                           z3="5.37265"
                           zFract="0.97394997"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26586"
                           xFract="0.21481387"
                           y3="1.44515"
                           yFract="0.24523902"
                           z3="1.44841"
                           zFract="0.26256668"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.85484"
                           xFract="0.99355447"
                           y3="0.10552"
                           yFract="0.01790653"
                           z3="2.93498"
                           zFract="0.53205098"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53226"
                           xFract="0.26002141"
                           y3="1.50948"
                           yFract="0.25615569"
                           z3="4.0667"
                           zFract="0.73720833"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13859"
                           xFract="0.02351844"
                           y3="3.07374"
                           yFract="0.52160744"
                           z3="5.41902"
                           zFract="0.98235589"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3361"
                           xFract="0.22673346"
                           y3="4.44966"
                           yFract="0.75509828"
                           z3="1.54142"
                           zFract="0.27942746"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76139"
                           xFract="0.9776962"
                           y3="2.89172"
                           yFract="0.49071902"
                           z3="2.84898"
                           zFract="0.51646096"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66737"
                           xFract="0.28294931"
                           y3="4.38492"
                           yFract="0.74411203"
                           z3="4.05647"
                           zFract="0.73535384"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.81496"
                           xFract="0.477693"
                           y3="5.87116"
                           yFract="0.99632395"
                           z3="0.08173"
                           zFract="0.01481595"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53838"
                           xFract="0.77015388"
                           y3="1.51976"
                           yFract="0.25790019"
                           z3="1.24197"
                           zFract="0.22514339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07884"
                           xFract="0.5224729"
                           y3="0.03782"
                           yFract="0.00641798"
                           z3="2.61279"
                           zFract="0.47364461"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34019"
                           xFract="0.73652144"
                           y3="1.52631"
                           yFract="0.25901171"
                           z3="4.27844"
                           zFract="0.7755924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88263"
                           xFract="0.48917647"
                           y3="2.89772"
                           yFract="0.49173721"
                           z3="0.0809"
                           zFract="0.01466549"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.46376"
                           xFract="0.75749102"
                           y3="4.37151"
                           yFract="0.74183638"
                           z3="1.32898"
                           zFract="0.2409165"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.00057"
                           xFract="0.50919064"
                           y3="2.77187"
                           yFract="0.47038072"
                           z3="2.65312"
                           zFract="0.48095561"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33941"
                           xFract="0.73638908"
                           y3="4.46182"
                           yFract="0.75716181"
                           z3="4.16424"
                           zFract="0.75489031"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;;s1s5s6;s6;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.461">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12897"
                           xFract="0.02188595"
                           y3="5.83205"
                           yFract="0.98968706"
                           z3="5.37297"
                           zFract="0.97400798"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25418"
                           xFract="0.2128318"
                           y3="1.44671"
                           yFract="0.24550375"
                           z3="1.45172"
                           zFract="0.26316671"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86366"
                           xFract="0.99505121"
                           y3="0.11299"
                           yFract="0.01917417"
                           z3="2.9433"
                           zFract="0.53355922"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5234"
                           xFract="0.25851789"
                           y3="1.5073"
                           yFract="0.25578575"
                           z3="4.06134"
                           zFract="0.73623667"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13421"
                           xFract="0.02277516"
                           y3="3.06848"
                           yFract="0.52071483"
                           z3="5.41996"
                           zFract="0.98252629"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33681"
                           xFract="0.22685395"
                           y3="4.44857"
                           yFract="0.75491331"
                           z3="1.53471"
                           zFract="0.27821108"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7655"
                           xFract="0.97839366"
                           y3="2.88428"
                           yFract="0.48945647"
                           z3="2.84484"
                           zFract="0.51571046"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6769"
                           xFract="0.28456653"
                           y3="4.37946"
                           yFract="0.74318548"
                           z3="4.05943"
                           zFract="0.73589043"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.82505"
                           xFract="0.47940526"
                           y3="5.86979"
                           yFract="0.99609146"
                           z3="0.07637"
                           zFract="0.0138443"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5383"
                           xFract="0.77014031"
                           y3="1.51706"
                           yFract="0.25744201"
                           z3="1.24227"
                           zFract="0.22519778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07223"
                           xFract="0.5213512"
                           y3="0.03428"
                           yFract="0.00581725"
                           z3="2.61962"
                           zFract="0.47488275"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34203"
                           xFract="0.73683369"
                           y3="1.52771"
                           yFract="0.25924929"
                           z3="4.27388"
                           zFract="0.77476577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8898"
                           xFract="0.4903932"
                           y3="2.9016"
                           yFract="0.49239564"
                           z3="0.07938"
                           zFract="0.01438995"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45539"
                           xFract="0.75607065"
                           y3="4.36961"
                           yFract="0.74151396"
                           z3="1.32408"
                           zFract="0.24002823"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.00505"
                           xFract="0.50995089"
                           y3="2.78171"
                           yFract="0.47205055"
                           z3="2.6538"
                           zFract="0.48107888"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33112"
                           xFract="0.73498228"
                           y3="4.46097"
                           yFract="0.75701756"
                           z3="4.17314"
                           zFract="0.75650369"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;;s1s5s6;s6;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.462">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13008"
                           xFract="0.02207431"
                           y3="5.83959"
                           yFract="0.99096658"
                           z3="5.37397"
                           zFract="0.97418926"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24339"
                           xFract="0.21100076"
                           y3="1.44844"
                           yFract="0.24579733"
                           z3="1.45441"
                           zFract="0.26365436"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87164"
                           xFract="0.9964054"
                           y3="0.11945"
                           yFract="0.02027042"
                           z3="2.95083"
                           zFract="0.53492425"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51499"
                           xFract="0.25709073"
                           y3="1.50508"
                           yFract="0.25540902"
                           z3="4.05649"
                           zFract="0.73535747"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1295"
                           xFract="0.02197589"
                           y3="3.06291"
                           yFract="0.51976962"
                           z3="5.42099"
                           zFract="0.98271301"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33795"
                           xFract="0.2270474"
                           y3="4.44732"
                           yFract="0.75470119"
                           z3="1.52793"
                           zFract="0.27698201"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76984"
                           xFract="0.97913015"
                           y3="2.87756"
                           yFract="0.4883161"
                           z3="2.84078"
                           zFract="0.51497447"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68611"
                           xFract="0.28612945"
                           y3="4.37402"
                           yFract="0.74226232"
                           z3="4.06184"
                           zFract="0.73632731"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.8354"
                           xFract="0.48116163"
                           y3="5.86882"
                           yFract="0.99592685"
                           z3="0.07114"
                           zFract="0.01289621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5385"
                           xFract="0.77017425"
                           y3="1.51367"
                           yFract="0.25686673"
                           z3="1.24256"
                           zFract="0.22525035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0653"
                           xFract="0.52017519"
                           y3="0.03113"
                           yFract="0.0052827"
                           z3="2.62685"
                           zFract="0.4761934"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34397"
                           xFract="0.7371629"
                           y3="1.52849"
                           yFract="0.25938165"
                           z3="4.26919"
                           zFract="0.77391557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8964"
                           xFract="0.49151321"
                           y3="2.90587"
                           yFract="0.49312025"
                           z3="0.07818"
                           zFract="0.01417241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44733"
                           xFract="0.75470288"
                           y3="4.36807"
                           yFract="0.74125262"
                           z3="1.31928"
                           zFract="0.23915809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.00957"
                           xFract="0.51071793"
                           y3="2.79239"
                           yFract="0.47386292"
                           z3="2.65441"
                           zFract="0.48118946"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3226"
                           xFract="0.73353645"
                           y3="4.45975"
                           yFract="0.75681053"
                           z3="4.18196"
                           zFract="0.75810258"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;;s1s5s6;s6;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.463">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13078"
                           xFract="0.0221931"
                           y3="5.84695"
                           yFract="0.99221556"
                           z3="5.37566"
                           zFract="0.97449562"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23368"
                           xFract="0.20935299"
                           y3="1.45033"
                           yFract="0.24611806"
                           z3="1.4564"
                           zFract="0.2640151"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87866"
                           xFract="0.99759668"
                           y3="0.1247"
                           yFract="0.02116134"
                           z3="2.9575"
                           zFract="0.53613339"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50725"
                           xFract="0.25577727"
                           y3="1.50296"
                           yFract="0.25504926"
                           z3="4.05224"
                           zFract="0.73458703"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12449"
                           xFract="0.0211257"
                           y3="3.0571"
                           yFract="0.51878367"
                           z3="5.42206"
                           zFract="0.98290698"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33951"
                           xFract="0.22731213"
                           y3="4.44593"
                           yFract="0.75446531"
                           z3="1.52111"
                           zFract="0.27574568"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77432"
                           xFract="0.97989039"
                           y3="2.8717"
                           yFract="0.48732167"
                           z3="2.83684"
                           zFract="0.51426023"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69485"
                           xFract="0.28761261"
                           y3="4.36862"
                           yFract="0.74134595"
                           z3="4.06372"
                           zFract="0.73666812"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.84591"
                           xFract="0.48294516"
                           y3="5.86833"
                           yFract="0.9958437"
                           z3="0.06611"
                           zFract="0.01198437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53891"
                           xFract="0.77024382"
                           y3="1.5096"
                           yFract="0.25617606"
                           z3="1.24289"
                           zFract="0.22531017"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0581"
                           xFract="0.51895337"
                           y3="0.02839"
                           yFract="0.00481773"
                           z3="2.63441"
                           zFract="0.47756387"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34595"
                           xFract="0.7374989"
                           y3="1.52865"
                           yFract="0.25940881"
                           z3="4.2644"
                           zFract="0.77304724"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90236"
                           xFract="0.49252461"
                           y3="2.9104"
                           yFract="0.49388898"
                           z3="0.07728"
                           zFract="0.01400926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4397"
                           xFract="0.75340809"
                           y3="4.36695"
                           yFract="0.74106256"
                           z3="1.31465"
                           zFract="0.23831877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.01408"
                           xFract="0.51148326"
                           y3="2.80381"
                           yFract="0.47580087"
                           z3="2.65494"
                           zFract="0.48128554"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31403"
                           xFract="0.73208214"
                           y3="4.45817"
                           yFract="0.75654241"
                           z3="4.19061"
                           zFract="0.75967064"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;;s1s5s6;s6;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.464">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13103"
                           xFract="0.02223553"
                           y3="5.85401"
                           yFract="0.99341363"
                           z3="5.37803"
                           zFract="0.97492525"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22525"
                           xFract="0.20792244"
                           y3="1.45237"
                           yFract="0.24646424"
                           z3="1.45763"
                           zFract="0.26423807"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.88461"
                           xFract="0.99860638"
                           y3="0.12855"
                           yFract="0.02181467"
                           z3="2.96325"
                           zFract="0.53717574"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50037"
                           xFract="0.25460975"
                           y3="1.50106"
                           yFract="0.25472684"
                           z3="4.04868"
                           zFract="0.73394168"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11918"
                           xFract="0.0202246"
                           y3="3.05109"
                           yFract="0.51776379"
                           z3="5.42314"
                           zFract="0.98310276"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34146"
                           xFract="0.22764304"
                           y3="4.44443"
                           yFract="0.75421076"
                           z3="1.51426"
                           zFract="0.27450392"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77887"
                           xFract="0.98066252"
                           y3="2.86686"
                           yFract="0.48650033"
                           z3="2.83304"
                           zFract="0.51357137"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70299"
                           xFract="0.28899395"
                           y3="4.36327"
                           yFract="0.74043807"
                           z3="4.06509"
                           zFract="0.73691647"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.85647"
                           xFract="0.48473717"
                           y3="5.8684"
                           yFract="0.99585558"
                           z3="0.06133"
                           zFract="0.01111786"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53947"
                           xFract="0.77033885"
                           y3="1.50483"
                           yFract="0.2553666"
                           z3="1.24328"
                           zFract="0.22538087"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05063"
                           xFract="0.51768572"
                           y3="0.02608"
                           yFract="0.00442572"
                           z3="2.64222"
                           zFract="0.47897966"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34794"
                           xFract="0.7378366"
                           y3="1.5282"
                           yFract="0.25933244"
                           z3="4.25951"
                           zFract="0.77216078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90761"
                           xFract="0.49341552"
                           y3="2.91505"
                           yFract="0.49467807"
                           z3="0.0767"
                           zFract="0.01390412"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.43259"
                           xFract="0.75220153"
                           y3="4.36629"
                           yFract="0.74095056"
                           z3="1.31026"
                           zFract="0.23752295"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.01855"
                           xFract="0.51224181"
                           y3="2.81584"
                           yFract="0.47784234"
                           z3="2.65537"
                           zFract="0.48136349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30556"
                           xFract="0.7306448"
                           y3="4.45624"
                           yFract="0.75621489"
                           z3="4.1990"
                           zFract="0.76119158"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;;s1s5s6;s6;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.465">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13084"
                           xFract="0.02220328"
                           y3="5.86072"
                           yFract="0.9945523"
                           z3="5.38107"
                           zFract="0.97547634"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21824"
                           xFract="0.20673286"
                           y3="1.45456"
                           yFract="0.24683588"
                           z3="1.45806"
                           zFract="0.26431602"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.88941"
                           xFract="0.99942093"
                           y3="0.13082"
                           yFract="0.02219989"
                           z3="2.96802"
                           zFract="0.53804044"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49452"
                           xFract="0.25361701"
                           y3="1.4995"
                           yFract="0.25446211"
                           z3="4.04589"
                           zFract="0.73343591"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1136"
                           xFract="0.01927769"
                           y3="3.04494"
                           yFract="0.51672014"
                           z3="5.42421"
                           zFract="0.98329673"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3438"
                           xFract="0.22804013"
                           y3="4.44284"
                           yFract="0.75394094"
                           z3="1.50739"
                           zFract="0.27325853"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7834"
                           xFract="0.98143125"
                           y3="2.86318"
                           yFract="0.48587584"
                           z3="2.82943"
                           zFract="0.51291695"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71039"
                           xFract="0.29024971"
                           y3="4.35799"
                           yFract="0.73954207"
                           z3="4.06599"
                           zFract="0.73707962"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.8670"
                           xFract="0.48652409"
                           y3="5.8691"
                           yFract="0.99597437"
                           z3="0.05684"
                           zFract="0.01030391"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54009"
                           xFract="0.77044407"
                           y3="1.49935"
                           yFract="0.25443665"
                           z3="1.24376"
                           zFract="0.22546788"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04292"
                           xFract="0.51637735"
                           y3="0.02423"
                           yFract="0.00411178"
                           z3="2.65023"
                           zFract="0.48043171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.3499"
                           xFract="0.73816921"
                           y3="1.52718"
                           yFract="0.25915935"
                           z3="4.25453"
                           zFract="0.77125801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91212"
                           xFract="0.49418086"
                           y3="2.91968"
                           yFract="0.49546378"
                           z3="0.07646"
                           zFract="0.01386061"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42607"
                           xFract="0.7510951"
                           y3="4.36614"
                           yFract="0.7409251"
                           z3="1.30618"
                           zFract="0.23678333"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.02293"
                           xFract="0.51298509"
                           y3="2.82839"
                           yFract="0.47997205"
                           z3="2.65571"
                           zFract="0.48142512"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.29735"
                           xFract="0.72925158"
                           y3="4.45396"
                           yFract="0.75582798"
                           z3="4.20705"
                           zFract="0.76265087"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;;s1s5s6;s6;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.466">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1302"
                           xFract="0.02209468"
                           y3="5.86697"
                           yFract="0.99561291"
                           z3="5.38477"
                           zFract="0.97614707"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21281"
                           xFract="0.2058114"
                           y3="1.45687"
                           yFract="0.24722788"
                           z3="1.45764"
                           zFract="0.26423989"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00018"
                           xFract="0.00003055"
                           y3="0.13138"
                           yFract="0.02229492"
                           z3="2.97176"
                           zFract="0.53871843"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48986"
                           xFract="0.25282622"
                           y3="1.49836"
                           yFract="0.25426865"
                           z3="4.04394"
                           zFract="0.73308241"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10774"
                           xFract="0.01828326"
                           y3="3.03869"
                           yFract="0.51565953"
                           z3="5.42524"
                           zFract="0.98348344"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3465"
                           xFract="0.22849832"
                           y3="4.44116"
                           yFract="0.75365585"
                           z3="1.5005"
                           zFract="0.27200952"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.78784"
                           xFract="0.98218471"
                           y3="2.86076"
                           yFract="0.48546517"
                           z3="2.8260"
                           zFract="0.51229516"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71692"
                           xFract="0.29135784"
                           y3="4.35282"
                           yFract="0.73866473"
                           z3="4.06644"
                           zFract="0.7371612"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.8774"
                           xFract="0.48828894"
                           y3="5.87052"
                           yFract="0.99621534"
                           z3="0.05269"
                           zFract="0.0095516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54072"
                           xFract="0.77055098"
                           y3="1.49316"
                           yFract="0.25338622"
                           z3="1.24439"
                           zFract="0.22558209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03497"
                           xFract="0.51502825"
                           y3="0.02286"
                           yFract="0.0038793"
                           z3="2.65837"
                           zFract="0.48190732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35179"
                           xFract="0.73848994"
                           y3="1.5256"
                           yFract="0.25889123"
                           z3="4.24944"
                           zFract="0.7703353"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91583"
                           xFract="0.49481044"
                           y3="2.92417"
                           yFract="0.49622572"
                           z3="0.07655"
                           zFract="0.01387693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42022"
                           xFract="0.75010237"
                           y3="4.36655"
                           yFract="0.74099468"
                           z3="1.30246"
                           zFract="0.23610897"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.02723"
                           xFract="0.51371479"
                           y3="2.84135"
                           yFract="0.48217133"
                           z3="2.65594"
                           zFract="0.48146681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28954"
                           xFract="0.72792624"
                           y3="4.45135"
                           yFract="0.75538507"
                           z3="4.21468"
                           zFract="0.76403403"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" 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="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;;;s1s5s6;s6;s7;s2s4s10;s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.467">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1291"
                           xFract="0.02190801"
                           y3="5.87271"
                           yFract="0.99658698"
                           z3="5.38909"
                           zFract="0.9769302"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20908"
                           xFract="0.20517842"
                           y3="1.45932"
                           yFract="0.24764364"
                           z3="1.45637"
                           zFract="0.26400966"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0025"
                           xFract="0.00042424"
                           y3="0.13008"
                           yFract="0.02207431"
                           z3="2.97444"
                           zFract="0.53920426"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4865"
                           xFract="0.25225604"
                           y3="1.49774"
                           yFract="0.25416344"
                           z3="4.04288"
                           zFract="0.73289026"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10162"
                           xFract="0.01724471"
                           y3="3.03239"
                           yFract="0.51459043"
                           z3="5.42619"
                           zFract="0.98365566"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34956"
                           xFract="0.2290176"
                           y3="4.43942"
                           yFract="0.75336057"
                           z3="1.49358"
                           zFract="0.27075506"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.79214"
                           xFract="0.98291441"
                           y3="2.8597"
                           yFract="0.48528529"
                           z3="2.82279"
                           zFract="0.51171326"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72245"
                           xFract="0.29229627"
                           y3="4.34777"
                           yFract="0.73780775"
                           z3="4.06649"
                           zFract="0.73717026"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.8876"
                           xFract="0.49001986"
                           y3="5.8727"
                           yFract="0.99658528"
                           z3="0.04891"
                           zFract="0.00886637"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54128"
                           xFract="0.77064601"
                           y3="1.48626"
                           yFract="0.25221531"
                           z3="1.2452"
                           zFract="0.22572892"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02679"
                           xFract="0.51364012"
                           y3="0.02198"
                           yFract="0.00372996"
                           z3="2.66661"
                           zFract="0.48340106"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35359"
                           xFract="0.73879539"
                           y3="1.52352"
                           yFract="0.25853825"
                           z3="4.24425"
                           zFract="0.76939446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91874"
                           xFract="0.49530426"
                           y3="2.92839"
                           yFract="0.49694184"
                           z3="0.0770"
                           zFract="0.0139585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41512"
                           xFract="0.74923691"
                           y3="4.36758"
                           yFract="0.74116947"
                           z3="1.29915"
                           zFract="0.23550894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.03143"
                           xFract="0.51442752"
                           y3="2.85462"
                           yFract="0.48442323"
                           z3="2.65605"
                           zFract="0.48148676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28227"
                           xFract="0.72669253"
                           y3="4.44841"
                           yFract="0.75488616"
                           z3="4.22182"
                           zFract="0.76532837"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;;;s1s5s6;s6;s7;s2s4s10;s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.468">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12754"
                           xFract="0.02164328"
                           y3="5.87788"
                           yFract="0.99746432"
                           z3="5.39402"
                           zFract="0.97782391"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20714"
                           xFract="0.20484921"
                           y3="1.46188"
                           yFract="0.24807807"
                           z3="1.45422"
                           zFract="0.26361991"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00355"
                           xFract="0.00060243"
                           y3="0.12682"
                           yFract="0.0215211"
                           z3="2.97602"
                           zFract="0.53949068"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48454"
                           xFract="0.25192343"
                           y3="1.4977"
                           yFract="0.25415665"
                           z3="4.04274"
                           zFract="0.73286488"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09523"
                           xFract="0.01616034"
                           y3="3.02606"
                           yFract="0.51351625"
                           z3="5.42707"
                           zFract="0.98381519"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35299"
                           xFract="0.22959966"
                           y3="4.43763"
                           yFract="0.75305681"
                           z3="1.4866"
                           zFract="0.26948973"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.79624"
                           xFract="0.98361017"
                           y3="2.86009"
                           yFract="0.48535147"
                           z3="2.81979"
                           zFract="0.51116942"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72685"
                           xFract="0.29304294"
                           y3="4.34286"
                           yFract="0.73697454"
                           z3="4.0662"
                           zFract="0.73711769"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.8975"
                           xFract="0.49169987"
                           y3="5.87571"
                           yFract="0.99709607"
                           z3="0.04552"
                           zFract="0.00825183"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54171"
                           xFract="0.77071898"
                           y3="1.47866"
                           yFract="0.2509256"
                           z3="1.24624"
                           zFract="0.22591745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01838"
                           xFract="0.51221297"
                           y3="0.02159"
                           yFract="0.00366378"
                           z3="2.6749"
                           zFract="0.48490387"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35526"
                           xFract="0.73907879"
                           y3="1.52095"
                           yFract="0.25810213"
                           z3="4.23894"
                           zFract="0.76843187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9208"
                           xFract="0.49565384"
                           y3="2.93222"
                           yFract="0.49759179"
                           z3="0.07782"
                           zFract="0.01410715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41082"
                           xFract="0.74850721"
                           y3="4.36927"
                           yFract="0.74145626"
                           z3="1.29629"
                           zFract="0.23499048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.03553"
                           xFract="0.51512329"
                           y3="2.86814"
                           yFract="0.48671754"
                           z3="2.65602"
                           zFract="0.48148132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.27568"
                           xFract="0.72557423"
                           y3="4.44514"
                           yFract="0.75433124"
                           z3="4.22841"
                           zFract="0.766523"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;;;s1s5s6;s6;s7;s2s4s10;s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.469">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12553"
                           xFract="0.02130219"
                           y3="5.88241"
                           yFract="0.99823305"
                           z3="5.39951"
                           zFract="0.97881913"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20711"
                           xFract="0.20484412"
                           y3="1.46456"
                           yFract="0.24853286"
                           z3="1.45122"
                           zFract="0.26307607"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00333"
                           xFract="0.00056509"
                           y3="0.12152"
                           yFract="0.0206217"
                           z3="2.97646"
                           zFract="0.53957044"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48402"
                           xFract="0.25183518"
                           y3="1.49829"
                           yFract="0.25425677"
                           z3="4.04355"
                           zFract="0.73301172"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08854"
                           xFract="0.01502506"
                           y3="3.01972"
                           yFract="0.51244036"
                           z3="5.42783"
                           zFract="0.98395296"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35678"
                           xFract="0.23024281"
                           y3="4.4358"
                           yFract="0.75274626"
                           z3="1.47955"
                           zFract="0.26821172"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8001"
                           xFract="0.98426521"
                           y3="2.86199"
                           yFract="0.4856739"
                           z3="2.81701"
                           zFract="0.51066546"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73002"
                           xFract="0.29358089"
                           y3="4.33812"
                           yFract="0.73617017"
                           z3="4.06562"
                           zFract="0.73701255"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.90702"
                           xFract="0.4933154"
                           y3="5.8796"
                           yFract="0.9977562"
                           z3="0.04254"
                           zFract="0.00771162"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54197"
                           xFract="0.7707631"
                           y3="1.47036"
                           yFract="0.24951711"
                           z3="1.24757"
                           zFract="0.22615856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.00973"
                           xFract="0.51074508"
                           y3="0.0217"
                           yFract="0.00368245"
                           z3="2.68322"
                           zFract="0.48641211"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35677"
                           xFract="0.73933503"
                           y3="1.51793"
                           yFract="0.25758964"
                           z3="4.23348"
                           zFract="0.76744208"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92203"
                           xFract="0.49586257"
                           y3="2.93554"
                           yFract="0.49815519"
                           z3="0.07904"
                           zFract="0.01432831"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40739"
                           xFract="0.74792515"
                           y3="4.37169"
                           yFract="0.74186693"
                           z3="1.29394"
                           zFract="0.23456447"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.03954"
                           xFract="0.51580377"
                           y3="2.88181"
                           yFract="0.48903731"
                           z3="2.65584"
                           zFract="0.48144869"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26987"
                           xFract="0.72458828"
                           y3="4.44155"
                           yFract="0.75372203"
                           z3="4.2344"
                           zFract="0.76760886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;;;s1s5s6;s6;s7;s2s4s10;s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.470">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12305"
                           xFract="0.02088134"
                           y3="5.88628"
                           yFract="0.99888978"
                           z3="5.40553"
                           zFract="0.97991043"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20905"
                           xFract="0.20517333"
                           y3="1.46734"
                           yFract="0.24900462"
                           z3="1.44739"
                           zFract="0.26238178"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00187"
                           xFract="0.00031734"
                           y3="0.11412"
                           yFract="0.01936593"
                           z3="2.97576"
                           zFract="0.53944354"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48498"
                           xFract="0.25199809"
                           y3="1.49954"
                           yFract="0.2544689"
                           z3="4.04532"
                           zFract="0.73333258"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08156"
                           xFract="0.01384057"
                           y3="3.01339"
                           yFract="0.51136617"
                           z3="5.42848"
                           zFract="0.98407079"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36094"
                           xFract="0.23094876"
                           y3="4.43393"
                           yFract="0.75242893"
                           z3="1.4724"
                           zFract="0.26691557"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.80369"
                           xFract="0.98487442"
                           y3="2.86546"
                           yFract="0.48626275"
                           z3="2.81446"
                           zFract="0.5102032"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73183"
                           xFract="0.29388804"
                           y3="4.33357"
                           yFract="0.73539804"
                           z3="4.06481"
                           zFract="0.73686571"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9161"
                           xFract="0.49485626"
                           y3="5.8844"
                           yFract="0.99857075"
                           z3="0.03999"
                           zFract="0.00724936"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54199"
                           xFract="0.77076649"
                           y3="1.46137"
                           yFract="0.24799153"
                           z3="1.24926"
                           zFract="0.22646492"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.00084"
                           xFract="0.50923646"
                           y3="0.02233"
                           yFract="0.00378936"
                           z3="2.69154"
                           zFract="0.48792036"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35812"
                           xFract="0.73956413"
                           y3="1.51451"
                           yFract="0.25700928"
                           z3="4.22785"
                           zFract="0.76642148"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9224"
                           xFract="0.49592535"
                           y3="2.93824"
                           yFract="0.49861337"
                           z3="0.08067"
                           zFract="0.0146238"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4049"
                           xFract="0.7475026"
                           y3="4.3749"
                           yFract="0.74241166"
                           z3="1.29213"
                           zFract="0.23423636"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.04348"
                           xFract="0.51647238"
                           y3="2.89557"
                           yFract="0.49137236"
                           z3="2.6555"
                           zFract="0.48138705"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26495"
                           xFract="0.72375337"
                           y3="4.43764"
                           yFract="0.75305851"
                           z3="4.23975"
                           zFract="0.76857871"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" 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="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;;;s1s5s6;s6;s7;s2s4s10;s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.471">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12011"
                           xFract="0.02038242"
                           y3="5.88942"
                           yFract="0.99942263"
                           z3="5.41201"
                           zFract="0.98108512"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21303"
                           xFract="0.20584873"
                           y3="1.47022"
                           yFract="0.24949335"
                           z3="1.44277"
                           zFract="0.26154427"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.89204"
                           xFract="0.99986724"
                           y3="0.10459"
                           yFract="0.01774871"
                           z3="2.97388"
                           zFract="0.53910274"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48741"
                           xFract="0.25241046"
                           y3="1.50147"
                           yFract="0.25479641"
                           z3="4.04803"
                           zFract="0.73382385"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07426"
                           xFract="0.01260177"
                           y3="3.00709"
                           yFract="0.51029707"
                           z3="5.4290"
                           zFract="0.98416505"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36547"
                           xFract="0.23171749"
                           y3="4.43204"
                           yFract="0.7521082"
                           z3="1.4651"
                           zFract="0.26559223"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.80699"
                           xFract="0.98543443"
                           y3="2.87052"
                           yFract="0.48712142"
                           z3="2.81211"
                           zFract="0.50977719"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73217"
                           xFract="0.29394574"
                           y3="4.32925"
                           yFract="0.73466495"
                           z3="4.06383"
                           zFract="0.73668806"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92464"
                           xFract="0.49630548"
                           y3="5.89015"
                           yFract="0.99954651"
                           z3="0.03787"
                           zFract="0.00686505"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54175"
                           xFract="0.77072576"
                           y3="1.45173"
                           yFract="0.24635564"
                           z3="1.25138"
                           zFract="0.22684923"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.99172"
                           xFract="0.50768882"
                           y3="0.02346"
                           yFract="0.00398111"
                           z3="2.69983"
                           zFract="0.48942316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35929"
                           xFract="0.73976267"
                           y3="1.51073"
                           yFract="0.25636782"
                           z3="4.22201"
                           zFract="0.76536281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92193"
                           xFract="0.4958456"
                           y3="2.94022"
                           yFract="0.49894937"
                           z3="0.08274"
                           zFract="0.01499905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4034"
                           xFract="0.74724805"
                           y3="4.37895"
                           yFract="0.74309893"
                           z3="1.2909"
                           zFract="0.23401339"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.04736"
                           xFract="0.51713081"
                           y3="2.90934"
                           yFract="0.4937091"
                           z3="2.65496"
                           zFract="0.48128916"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26103"
                           xFract="0.72308815"
                           y3="4.43341"
                           yFract="0.75234069"
                           z3="4.2444"
                           zFract="0.76942165"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" 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 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;;s1s5s6;s6;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s9s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.472">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11671"
                           xFract="0.01980545"
                           y3="5.8918"
                           yFract="0.99982651"
                           z3="5.4189"
                           zFract="0.98233413"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2191"
                           xFract="0.2068788"
                           y3="1.47319"
                           yFract="0.24999736"
                           z3="1.43743"
                           zFract="0.26057623"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.88828"
                           xFract="0.99922918"
                           y3="0.09293"
                           yFract="0.01577003"
                           z3="2.97081"
                           zFract="0.53854621"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49126"
                           xFract="0.2530638"
                           y3="1.50407"
                           yFract="0.25523763"
                           z3="4.05166"
                           zFract="0.73448189"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06661"
                           xFract="0.01130358"
                           y3="3.00084"
                           yFract="0.50923646"
                           z3="5.42939"
                           zFract="0.98423575"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3704"
                           xFract="0.2325541"
                           y3="4.43015"
                           yFract="0.75178747"
                           z3="1.45764"
                           zFract="0.26423989"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.80998"
                           xFract="0.98594182"
                           y3="2.87719"
                           yFract="0.48825331"
                           z3="2.80997"
                           zFract="0.50938926"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73092"
                           xFract="0.29373361"
                           y3="4.32517"
                           yFract="0.73397258"
                           z3="4.06275"
                           zFract="0.73649228"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93255"
                           xFract="0.49764779"
                           y3="0.00404"
                           yFract="0.00068558"
                           z3="0.03618"
                           zFract="0.00655868"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54121"
                           xFract="0.77063413"
                           y3="1.44145"
                           yFract="0.24461114"
                           z3="1.25401"
                           zFract="0.22732599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98235"
                           xFract="0.50609875"
                           y3="0.02509"
                           yFract="0.00425772"
                           z3="2.70803"
                           zFract="0.49090965"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36027"
                           xFract="0.73992898"
                           y3="1.50663"
                           yFract="0.25567206"
                           z3="4.21593"
                           zFract="0.76426063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92064"
                           xFract="0.49562669"
                           y3="2.94138"
                           yFract="0.49914622"
                           z3="0.08528"
                           zFract="0.01545949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40294"
                           xFract="0.74716999"
                           y3="4.38392"
                           yFract="0.74394233"
                           z3="1.29029"
                           zFract="0.2339028"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.05119"
                           xFract="0.51778076"
                           y3="2.92302"
                           yFract="0.49603057"
                           z3="2.65422"
                           zFract="0.48115501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25817"
                           xFract="0.72260281"
                           y3="4.42889"
                           yFract="0.75157365"
                           z3="4.24831"
                           zFract="0.77013046"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" 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 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" 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 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;;s1s5s6;s2;s3s7s9;s2s4s9s10;s3s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.473">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11287"
                           xFract="0.01915381"
                           y3="0.00056"
                           yFract="0.00009503"
                           z3="5.42611"
                           zFract="0.98364116"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22729"
                           xFract="0.20826862"
                           y3="1.47625"
                           yFract="0.25051663"
                           z3="1.43144"
                           zFract="0.25949037"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8835"
                           xFract="0.99841802"
                           y3="0.07915"
                           yFract="0.01343159"
                           z3="2.96657"
                           zFract="0.53777759"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49645"
                           xFract="0.25394453"
                           y3="1.50732"
                           yFract="0.25578915"
                           z3="4.05618"
                           zFract="0.73530127"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05863"
                           xFract="0.00994939"
                           y3="2.99465"
                           yFract="0.50818603"
                           z3="5.42967"
                           zFract="0.98428651"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37571"
                           xFract="0.2334552"
                           y3="4.42824"
                           yFract="0.75146335"
                           z3="1.4500"
                           zFract="0.26285491"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.81266"
                           xFract="0.98639661"
                           y3="2.88546"
                           yFract="0.48965671"
                           z3="2.80802"
                           zFract="0.50903576"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72799"
                           xFract="0.2932364"
                           y3="4.32138"
                           yFract="0.73332942"
                           z3="4.06164"
                           zFract="0.73629106"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93976"
                           xFract="0.49887131"
                           y3="0.01172"
                           yFract="0.00198886"
                           z3="0.03492"
                           zFract="0.00633027"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54036"
                           xFract="0.77048988"
                           y3="1.43061"
                           yFract="0.24277162"
                           z3="1.25725"
                           zFract="0.22791334"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97277"
                           xFract="0.50447304"
                           y3="0.02721"
                           yFract="0.00461748"
                           z3="2.71613"
                           zFract="0.49237801"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36106"
                           xFract="0.74006304"
                           y3="1.50226"
                           yFract="0.25493048"
                           z3="4.20958"
                           zFract="0.76310951"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91854"
                           xFract="0.49527032"
                           y3="2.94165"
                           yFract="0.49919204"
                           z3="0.08829"
                           zFract="0.01600515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40356"
                           xFract="0.7472752"
                           y3="4.38986"
                           yFract="0.74495034"
                           z3="1.29032"
                           zFract="0.23390824"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.05498"
                           xFract="0.51842391"
                           y3="2.93652"
                           yFract="0.49832149"
                           z3="2.65325"
                           zFract="0.48097917"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25645"
                           xFract="0.72231093"
                           y3="4.42409"
                           yFract="0.7507591"
                           z3="4.25144"
                           zFract="0.77069786"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" 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 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" 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 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;s4;;;s5s6;s2;s3s7s9;s2s4s9s10;s3s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.474">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1086"
                           xFract="0.0184292"
                           y3="0.0013"
                           yFract="0.00022061"
                           z3="5.43356"
                           zFract="0.98499169"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23759"
                           xFract="0.21001651"
                           y3="1.47939"
                           yFract="0.25104948"
                           z3="1.42493"
                           zFract="0.25831024"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87783"
                           xFract="0.99745583"
                           y3="0.06333"
                           yFract="0.01074697"
                           z3="2.96116"
                           zFract="0.53679687"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50288"
                           xFract="0.25503569"
                           y3="1.51118"
                           yFract="0.25644418"
                           z3="4.06151"
                           zFract="0.73626749"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05029"
                           xFract="0.00853411"
                           y3="2.98854"
                           yFract="0.50714918"
                           z3="5.42983"
                           zFract="0.98431552"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38141"
                           xFract="0.23442248"
                           y3="4.42636"
                           yFract="0.75114432"
                           z3="1.44216"
                           zFract="0.26143368"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.81503"
                           xFract="0.9867988"
                           y3="2.89529"
                           yFract="0.49132484"
                           z3="2.80624"
                           zFract="0.50871309"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72328"
                           xFract="0.29243712"
                           y3="4.31792"
                           yFract="0.73274227"
                           z3="4.06058"
                           zFract="0.7360989"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94616"
                           xFract="0.49995738"
                           y3="0.0203"
                           yFract="0.00344487"
                           z3="0.03408"
                           zFract="0.006178"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53918"
                           xFract="0.77028964"
                           y3="1.4193"
                           yFract="0.24085233"
                           z3="1.26116"
                           zFract="0.22862214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96298"
                           xFract="0.5028117"
                           y3="0.0298"
                           yFract="0.005057"
                           z3="2.72405"
                           zFract="0.49381374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36167"
                           xFract="0.74016655"
                           y3="1.49768"
                           yFract="0.25415326"
                           z3="4.20294"
                           zFract="0.76190582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9157"
                           xFract="0.49478838"
                           y3="2.94096"
                           yFract="0.49907495"
                           z3="0.09178"
                           zFract="0.01663781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4053"
                           xFract="0.74757048"
                           y3="4.39681"
                           yFract="0.74612974"
                           z3="1.29101"
                           zFract="0.23403333"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.05876"
                           xFract="0.51906537"
                           y3="2.94973"
                           yFract="0.5005632"
                           z3="2.65204"
                           zFract="0.48075983"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25592"
                           xFract="0.72222099"
                           y3="4.41904"
                           yFract="0.74990213"
                           z3="4.25378"
                           zFract="0.77112205"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" 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 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;s4;;;s5s6;s2;s3s7s9;s2s4s10;s3s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.475">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10396"
                           xFract="0.0176418"
                           y3="0.0012"
                           yFract="0.00020364"
                           z3="5.44112"
                           zFract="0.98636216"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24993"
                           xFract="0.21211059"
                           y3="1.48261"
                           yFract="0.25159591"
                           z3="1.4180"
                           zFract="0.25705398"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87142"
                           xFract="0.99636807"
                           y3="0.04559"
                           yFract="0.00773653"
                           z3="2.95464"
                           zFract="0.53561493"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51039"
                           xFract="0.25631012"
                           y3="1.5156"
                           yFract="0.25719425"
                           z3="4.06757"
                           zFract="0.73736604"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04161"
                           xFract="0.00706113"
                           y3="2.98253"
                           yFract="0.50612929"
                           z3="5.4299"
                           zFract="0.98432821"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38749"
                           xFract="0.23545424"
                           y3="4.42451"
                           yFract="0.75083037"
                           z3="1.43413"
                           zFract="0.25997801"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.81709"
                           xFract="0.98714838"
                           y3="2.90658"
                           yFract="0.49324073"
                           z3="2.8046"
                           zFract="0.50841579"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71676"
                           xFract="0.29133069"
                           y3="4.31483"
                           yFract="0.7322179"
                           z3="4.05966"
                           zFract="0.73593212"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95165"
                           xFract="0.50088902"
                           y3="0.02972"
                           yFract="0.00504342"
                           z3="0.03363"
                           zFract="0.00609642"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53767"
                           xFract="0.7700334"
                           y3="1.40761"
                           yFract="0.23886856"
                           z3="1.26585"
                           zFract="0.22947234"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95305"
                           xFract="0.5011266"
                           y3="0.03282"
                           yFract="0.00556949"
                           z3="2.73174"
                           zFract="0.49520778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36214"
                           xFract="0.74024631"
                           y3="1.49296"
                           yFract="0.25335228"
                           z3="4.19598"
                           zFract="0.76064411"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91218"
                           xFract="0.49419104"
                           y3="2.93928"
                           yFract="0.49878986"
                           z3="0.09574"
                           zFract="0.01735568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40815"
                           xFract="0.74805412"
                           y3="4.40478"
                           yFract="0.74748223"
                           z3="1.29236"
                           zFract="0.23427805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0625"
                           xFract="0.51970004"
                           y3="2.96252"
                           yFract="0.50273364"
                           z3="2.65058"
                           zFract="0.48049516"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25659"
                           xFract="0.72233469"
                           y3="4.4138"
                           yFract="0.74901291"
                           z3="4.25531"
                           zFract="0.77139941"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" 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 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;s4;;;s5s6;s2;s3s7s9;s2s4s10;s3s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.476">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0990"
                           xFract="0.0168001"
                           y3="0.00024"
                           yFract="0.00004073"
                           z3="5.44867"
                           zFract="0.98773082"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26417"
                           xFract="0.21452709"
                           y3="1.48587"
                           yFract="0.25214913"
                           z3="1.41082"
                           zFract="0.25575239"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86443"
                           xFract="0.99518188"
                           y3="0.02612"
                           yFract="0.00443251"
                           z3="2.94708"
                           zFract="0.53424446"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51879"
                           xFract="0.25773558"
                           y3="1.52052"
                           yFract="0.25802916"
                           z3="4.07424"
                           zFract="0.73857518"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03263"
                           xFract="0.00553724"
                           y3="2.97666"
                           yFract="0.50513317"
                           z3="5.4299"
                           zFract="0.98432821"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39391"
                           xFract="0.2365437"
                           y3="4.42271"
                           yFract="0.75052492"
                           z3="1.42593"
                           zFract="0.25849152"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.81887"
                           xFract="0.98745044"
                           y3="2.91921"
                           yFract="0.49538402"
                           z3="2.80309"
                           zFract="0.50814206"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70842"
                           xFract="0.28991541"
                           y3="4.31215"
                           yFract="0.73176311"
                           z3="4.05896"
                           zFract="0.73580523"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95615"
                           xFract="0.50165266"
                           y3="0.03984"
                           yFract="0.00676077"
                           z3="0.03353"
                           zFract="0.00607829"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53586"
                           xFract="0.76972624"
                           y3="1.39572"
                           yFract="0.23685085"
                           z3="1.27135"
                           zFract="0.23046938"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94303"
                           xFract="0.49942622"
                           y3="0.0362"
                           yFract="0.00614307"
                           z3="2.73913"
                           zFract="0.49654744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36248"
                           xFract="0.74030401"
                           y3="1.48817"
                           yFract="0.25253943"
                           z3="4.18871"
                           zFract="0.75932621"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9081"
                           xFract="0.49349867"
                           y3="2.9366"
                           yFract="0.49833506"
                           z3="0.10014"
                           zFract="0.0181533"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4121"
                           xFract="0.74872442"
                           y3="4.41376"
                           yFract="0.74900612"
                           z3="1.29434"
                           zFract="0.23463699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06621"
                           xFract="0.52032962"
                           y3="2.97475"
                           yFract="0.50480904"
                           z3="2.64887"
                           zFract="0.48018517"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25844"
                           xFract="0.72264863"
                           y3="4.40842"
                           yFract="0.74809993"
                           z3="4.25604"
                           zFract="0.77153174"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" 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 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;s4;;;s5s6;s2;s3s7s9;s2s4s10;s3s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.477">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09379"
                           xFract="0.01591597"
                           y3="5.89127"
                           yFract="0.99973657"
                           z3="5.45604"
                           zFract="0.98906685"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28011"
                           xFract="0.21723207"
                           y3="1.48916"
                           yFract="0.25270743"
                           z3="1.40357"
                           zFract="0.25443812"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.85707"
                           xFract="0.9939329"
                           y3="0.00518"
                           yFract="0.00087904"
                           z3="2.93857"
                           zFract="0.53270177"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52783"
                           xFract="0.25926965"
                           y3="1.52584"
                           yFract="0.25893195"
                           z3="4.08139"
                           zFract="0.73987132"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0234"
                           xFract="0.00397093"
                           y3="2.97093"
                           yFract="0.5041608"
                           z3="5.42987"
                           zFract="0.98432277"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40063"
                           xFract="0.23768407"
                           y3="4.4210"
                           yFract="0.75023473"
                           z3="1.41761"
                           zFract="0.25698328"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82037"
                           xFract="0.98770499"
                           y3="2.93298"
                           yFract="0.49772076"
                           z3="2.80167"
                           zFract="0.50788464"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69833"
                           xFract="0.28820316"
                           y3="4.30994"
                           yFract="0.73138808"
                           z3="4.05856"
                           zFract="0.73573272"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95956"
                           xFract="0.50223133"
                           y3="0.05048"
                           yFract="0.00856635"
                           z3="0.03375"
                           zFract="0.00611817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53378"
                           xFract="0.76937327"
                           y3="1.38382"
                           yFract="0.23483145"
                           z3="1.27772"
                           zFract="0.23162412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.93299"
                           xFract="0.49772246"
                           y3="0.03985"
                           yFract="0.00676246"
                           z3="2.74613"
                           zFract="0.49781639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36274"
                           xFract="0.74034813"
                           y3="1.48339"
                           yFract="0.25172827"
                           z3="4.18115"
                           zFract="0.75795574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90362"
                           xFract="0.49273843"
                           y3="2.93296"
                           yFract="0.49771736"
                           z3="0.10493"
                           zFract="0.01902163"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41707"
                           xFract="0.74956782"
                           y3="4.42369"
                           yFract="0.75069122"
                           z3="1.29692"
                           zFract="0.23510469"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06986"
                           xFract="0.52094902"
                           y3="2.98626"
                           yFract="0.50676227"
                           z3="2.64693"
                           zFract="0.47983349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26141"
                           xFract="0.72315264"
                           y3="4.4030"
                           yFract="0.74718017"
                           z3="4.25599"
                           zFract="0.77152268"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" 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 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;;;s1s5s6;s2;s3s7s9;s2s4s10;s3s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.478">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08845"
                           xFract="0.01500979"
                           y3="5.88871"
                           yFract="0.99930215"
                           z3="5.46307"
                           zFract="0.99034124"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29747"
                           xFract="0.22017803"
                           y3="1.49244"
                           yFract="0.25326404"
                           z3="1.39642"
                           zFract="0.25314197"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84956"
                           xFract="0.99265847"
                           y3="5.87591"
                           yFract="0.99713001"
                           z3="2.92924"
                           zFract="0.53101043"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53724"
                           xFract="0.26086651"
                           y3="1.53149"
                           yFract="0.25989075"
                           z3="4.08886"
                           zFract="0.74122548"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01403"
                           xFract="0.00238086"
                           y3="2.9654"
                           yFract="0.50322237"
                           z3="5.42985"
                           zFract="0.98431914"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4076"
                           xFract="0.23886687"
                           y3="4.41941"
                           yFract="0.74996491"
                           z3="1.40923"
                           zFract="0.25546416"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82161"
                           xFract="0.98791541"
                           y3="2.94764"
                           yFract="0.50020853"
                           z3="2.80031"
                           zFract="0.5076381"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68663"
                           xFract="0.28621769"
                           y3="4.30824"
                           yFract="0.73109959"
                           z3="4.05855"
                           zFract="0.7357309"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96183"
                           xFract="0.50261654"
                           y3="0.06141"
                           yFract="0.01042115"
                           z3="0.03422"
                           zFract="0.00620338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53149"
                           xFract="0.76898466"
                           y3="1.37212"
                           yFract="0.23284598"
                           z3="1.28499"
                           zFract="0.23294202"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92306"
                           xFract="0.49603735"
                           y3="0.04368"
                           yFract="0.00741241"
                           z3="2.75267"
                           zFract="0.49900196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36297"
                           xFract="0.74038716"
                           y3="1.47872"
                           yFract="0.25093579"
                           z3="4.17334"
                           zFract="0.75653995"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8989"
                           xFract="0.49193745"
                           y3="2.92846"
                           yFract="0.49695372"
                           z3="0.11002"
                           zFract="0.01994434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42295"
                           xFract="0.75056565"
                           y3="4.43448"
                           yFract="0.75252226"
                           z3="1.30005"
                           zFract="0.23567209"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07341"
                           xFract="0.52155144"
                           y3="2.99688"
                           yFract="0.50856446"
                           z3="2.64478"
                           zFract="0.47944374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2654"
                           xFract="0.72382973"
                           y3="4.39761"
                           yFract="0.7462655"
                           z3="4.25522"
                           zFract="0.7713831"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" 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 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;;s1s5s6;s2;s7s9;s2s4s10;s7s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.479">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08308"
                           xFract="0.01409851"
                           y3="5.88547"
                           yFract="0.99875232"
                           z3="5.46959"
                           zFract="0.99152318"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31589"
                           xFract="0.22330386"
                           y3="1.49567"
                           yFract="0.25381217"
                           z3="1.38957"
                           zFract="0.25190021"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8421"
                           xFract="0.99139252"
                           y3="5.85306"
                           yFract="0.99325241"
                           z3="2.91928"
                           zFract="0.52920489"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54674"
                           xFract="0.26247864"
                           y3="1.53734"
                           yFract="0.26088348"
                           z3="4.09645"
                           zFract="0.74260139"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00461"
                           xFract="0.00078231"
                           y3="2.96008"
                           yFract="0.50231957"
                           z3="5.4299"
                           zFract="0.98432821"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41471"
                           xFract="0.24007342"
                           y3="4.41796"
                           yFract="0.74971885"
                           z3="1.40087"
                           zFract="0.25394866"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82261"
                           xFract="0.98808511"
                           y3="2.96288"
                           yFract="0.50279473"
                           z3="2.79899"
                           zFract="0.50739881"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67353"
                           xFract="0.28399465"
                           y3="4.30705"
                           yFract="0.73089765"
                           z3="4.05898"
                           zFract="0.73580885"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96292"
                           xFract="0.50280152"
                           y3="0.07236"
                           yFract="0.01227935"
                           z3="0.03487"
                           zFract="0.00632121"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52904"
                           xFract="0.7685689"
                           y3="1.36085"
                           yFract="0.23093349"
                           z3="1.29311"
                           zFract="0.23441401"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91334"
                           xFract="0.49438789"
                           y3="0.04756"
                           yFract="0.00807084"
                           z3="2.75864"
                           zFract="0.50008419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36322"
                           xFract="0.74042959"
                           y3="1.47425"
                           yFract="0.25017724"
                           z3="4.16533"
                           zFract="0.7550879"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89416"
                           xFract="0.49113308"
                           y3="2.92323"
                           yFract="0.4960662"
                           z3="0.11531"
                           zFract="0.02090331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42958"
                           xFract="0.75169074"
                           y3="4.44597"
                           yFract="0.75447209"
                           z3="1.3036"
                           zFract="0.23631563"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07681"
                           xFract="0.52212842"
                           y3="3.00645"
                           yFract="0.51018847"
                           z3="2.64248"
                           zFract="0.4790268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.27024"
                           xFract="0.72465107"
                           y3="4.39239"
                           yFract="0.74537968"
                           z3="4.25383"
                           zFract="0.77113112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" 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 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;;s1s5s6;s2;s7s9;s2s4s10;s7s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.480">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07781"
                           xFract="0.0132042"
                           y3="5.88166"
                           yFract="0.99810577"
                           z3="5.47543"
                           zFract="0.99258185"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33493"
                           xFract="0.22653491"
                           y3="1.49879"
                           yFract="0.25434162"
                           z3="1.3832"
                           zFract="0.25074546"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.83494"
                           xFract="0.99017749"
                           y3="5.8299"
                           yFract="0.98932221"
                           z3="2.90889"
                           zFract="0.5273214"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55602"
                           xFract="0.26405344"
                           y3="1.54331"
                           yFract="0.26189658"
                           z3="4.10398"
                           zFract="0.74396642"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88809"
                           xFract="0.99919693"
                           y3="2.95501"
                           yFract="0.5014592"
                           z3="5.43006"
                           zFract="0.98435721"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42188"
                           xFract="0.24129015"
                           y3="4.41669"
                           yFract="0.74950334"
                           z3="1.39263"
                           zFract="0.25245492"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82341"
                           xFract="0.98822087"
                           y3="2.97838"
                           yFract="0.50542505"
                           z3="2.79766"
                           zFract="0.50715771"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65931"
                           xFract="0.28158154"
                           y3="4.30641"
                           yFract="0.73078904"
                           z3="4.05992"
                           zFract="0.73597926"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96284"
                           xFract="0.50278794"
                           y3="0.08306"
                           yFract="0.01409511"
                           z3="0.03564"
                           zFract="0.00646079"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52652"
                           xFract="0.76814126"
                           y3="1.35024"
                           yFract="0.22913299"
                           z3="1.30205"
                           zFract="0.23603465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90396"
                           xFract="0.49279612"
                           y3="0.05135"
                           yFract="0.00871399"
                           z3="2.7640"
                           zFract="0.50105585"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36355"
                           xFract="0.74048559"
                           y3="1.47006"
                           yFract="0.2494662"
                           z3="4.15722"
                           zFract="0.75361773"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88963"
                           xFract="0.49036435"
                           y3="2.91745"
                           yFract="0.49508535"
                           z3="0.12064"
                           zFract="0.02186953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.43676"
                           xFract="0.75290917"
                           y3="4.45796"
                           yFract="0.75650677"
                           z3="1.30748"
                           zFract="0.237019"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08003"
                           xFract="0.52267484"
                           y3="3.01486"
                           yFract="0.51161563"
                           z3="2.64008"
                           zFract="0.47859173"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.27574"
                           xFract="0.72558441"
                           y3="4.38745"
                           yFract="0.74454137"
                           z3="4.25192"
                           zFract="0.77078487"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s5;s1s6;s2;s7s9;s2s4s10;s5s7s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.481">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07278"
                           xFract="0.01235062"
                           y3="5.87743"
                           yFract="0.99738795"
                           z3="5.48047"
                           zFract="0.9934955"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35414"
                           xFract="0.22979481"
                           y3="1.50175"
                           yFract="0.25484393"
                           z3="1.3775"
                           zFract="0.24971217"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82827"
                           xFract="0.9890456"
                           y3="5.80688"
                           yFract="0.98541576"
                           z3="2.89829"
                           zFract="0.52539984"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5648"
                           xFract="0.26554339"
                           y3="1.5493"
                           yFract="0.26291307"
                           z3="4.11126"
                           zFract="0.74528613"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87895"
                           xFract="0.99764589"
                           y3="2.9502"
                           yFract="0.50064296"
                           z3="5.43041"
                           zFract="0.98442066"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42901"
                           xFract="0.2425001"
                           y3="4.41562"
                           yFract="0.74932176"
                           z3="1.38461"
                           zFract="0.25100106"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82402"
                           xFract="0.98832438"
                           y3="2.99379"
                           yFract="0.50804009"
                           z3="2.79629"
                           zFract="0.50690936"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64429"
                           xFract="0.27903268"
                           y3="4.3063"
                           yFract="0.73077038"
                           z3="4.0614"
                           zFract="0.73624755"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96164"
                           xFract="0.5025843"
                           y3="0.09322"
                           yFract="0.01581924"
                           z3="0.03643"
                           zFract="0.006604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5240"
                           xFract="0.76771363"
                           y3="1.34052"
                           yFract="0.22748353"
                           z3="1.31169"
                           zFract="0.23778218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89504"
                           xFract="0.49128242"
                           y3="0.05491"
                           yFract="0.00931812"
                           z3="2.76869"
                           zFract="0.50190605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36402"
                           xFract="0.74056534"
                           y3="1.46623"
                           yFract="0.24881626"
                           z3="4.14907"
                           zFract="0.7521403"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88554"
                           xFract="0.48967029"
                           y3="2.91131"
                           yFract="0.4940434"
                           z3="0.12589"
                           zFract="0.02282124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44424"
                           xFract="0.75417852"
                           y3="4.47021"
                           yFract="0.75858557"
                           z3="1.31153"
                           zFract="0.23775318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0830"
                           xFract="0.52317885"
                           y3="3.02202"
                           yFract="0.51283067"
                           z3="2.63765"
                           zFract="0.47815122"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28167"
                           xFract="0.72659072"
                           y3="4.38288"
                           yFract="0.74376585"
                           z3="4.24962"
                           zFract="0.77036793"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s5;s1s6;s2;s7s9;s2s4s10;s5s7s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.482">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0681"
                           xFract="0.01155643"
                           y3="5.87296"
                           yFract="0.9966294"
                           z3="5.48459"
                           zFract="0.99424237"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37305"
                           xFract="0.2330038"
                           y3="1.50449"
                           yFract="0.2553089"
                           z3="1.3726"
                           zFract="0.2488239"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82229"
                           xFract="0.98803081"
                           y3="5.78444"
                           yFract="0.98160774"
                           z3="2.88771"
                           zFract="0.52348191"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57284"
                           xFract="0.26690776"
                           y3="1.5552"
                           yFract="0.26391429"
                           z3="4.11814"
                           zFract="0.74653334"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87013"
                           xFract="0.99614916"
                           y3="2.94564"
                           yFract="0.49986913"
                           z3="5.43098"
                           zFract="0.98452399"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4360"
                           xFract="0.24368629"
                           y3="4.41476"
                           yFract="0.74917582"
                           z3="1.37689"
                           zFract="0.24960159"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8245"
                           xFract="0.98840584"
                           y3="3.00878"
                           yFract="0.51058386"
                           z3="2.79486"
                           zFract="0.50665013"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6288"
                           xFract="0.27640406"
                           y3="4.3067"
                           yFract="0.73083826"
                           z3="4.06343"
                           zFract="0.73661555"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95941"
                           xFract="0.50220588"
                           y3="0.1026"
                           yFract="0.01741101"
                           z3="0.03717"
                           zFract="0.00673815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52156"
                           xFract="0.76729956"
                           y3="1.33187"
                           yFract="0.22601564"
                           z3="1.32194"
                           zFract="0.23964029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.88668"
                           xFract="0.48986374"
                           y3="0.05812"
                           yFract="0.00986285"
                           z3="2.77268"
                           zFract="0.50262935"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36468"
                           xFract="0.74067734"
                           y3="1.46282"
                           yFract="0.24823759"
                           z3="4.14098"
                           zFract="0.75067375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88213"
                           xFract="0.48909162"
                           y3="2.90505"
                           yFract="0.49298109"
                           z3="0.13089"
                           zFract="0.02372764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45176"
                           xFract="0.75545464"
                           y3="4.48248"
                           yFract="0.76066777"
                           z3="1.31562"
                           zFract="0.23849461"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08569"
                           xFract="0.52363534"
                           y3="3.02788"
                           yFract="0.5138251"
                           z3="2.63525"
                           zFract="0.47771615"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28779"
                           xFract="0.72762927"
                           y3="4.37878"
                           yFract="0.74307009"
                           z3="4.24706"
                           zFract="0.76990386"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s5;s1;s2;s7s9;s2s4s10;s5s7s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.483">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06388"
                           xFract="0.01084031"
                           y3="5.86839"
                           yFract="0.99585388"
                           z3="5.48774"
                           zFract="0.9948134"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39125"
                           xFract="0.2360923"
                           y3="1.50697"
                           yFract="0.25572975"
                           z3="1.36862"
                           zFract="0.24810241"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.81716"
                           xFract="0.98716026"
                           y3="5.76296"
                           yFract="0.97796263"
                           z3="2.87737"
                           zFract="0.52160748"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57993"
                           xFract="0.26811092"
                           y3="1.56096"
                           yFract="0.26489175"
                           z3="4.12446"
                           zFract="0.74767902"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86172"
                           xFract="0.994722"
                           y3="2.94134"
                           yFract="0.49913943"
                           z3="5.43185"
                           zFract="0.9846817"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44278"
                           xFract="0.24483684"
                           y3="4.41412"
                           yFract="0.74906721"
                           z3="1.36952"
                           zFract="0.24826556"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82485"
                           xFract="0.98846523"
                           y3="3.02306"
                           yFract="0.51300715"
                           z3="2.79333"
                           zFract="0.50637277"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61318"
                           xFract="0.27375337"
                           y3="4.30756"
                           yFract="0.7309842"
                           z3="4.06601"
                           zFract="0.73708325"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95627"
                           xFract="0.50167302"
                           y3="0.1110"
                           yFract="0.01883647"
                           z3="0.0378"
                           zFract="0.00685236"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51925"
                           xFract="0.76690756"
                           y3="1.32441"
                           yFract="0.22474969"
                           z3="1.33267"
                           zFract="0.24158542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.87895"
                           xFract="0.48855198"
                           y3="0.06086"
                           yFract="0.01032782"
                           z3="2.77599"
                           zFract="0.50322939"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36556"
                           xFract="0.74082668"
                           y3="1.45984"
                           yFract="0.24773189"
                           z3="4.13302"
                           zFract="0.74923077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87959"
                           xFract="0.48866058"
                           y3="2.89886"
                           yFract="0.49193066"
                           z3="0.13551"
                           zFract="0.02456515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45907"
                           xFract="0.75669514"
                           y3="4.49454"
                           yFract="0.76271432"
                           z3="1.3196"
                           zFract="0.2392161"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08806"
                           xFract="0.52403752"
                           y3="3.03247"
                           yFract="0.51460401"
                           z3="2.63296"
                           zFract="0.47730102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.29388"
                           xFract="0.72866273"
                           y3="4.37522"
                           yFract="0.74246596"
                           z3="4.24438"
                           zFract="0.76941803"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s5;s1;s2;s7s9;s2s4s10;s5s7s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.484">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06019"
                           xFract="0.01021412"
                           y3="5.86389"
                           yFract="0.99509024"
                           z3="5.48987"
                           zFract="0.99519952"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4084"
                           xFract="0.23900262"
                           y3="1.50916"
                           yFract="0.25610139"
                           z3="1.36563"
                           zFract="0.24756038"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.81299"
                           xFract="0.98645261"
                           y3="5.74278"
                           yFract="0.97453812"
                           z3="2.86743"
                           zFract="0.51980556"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58593"
                           xFract="0.2691291"
                           y3="1.56652"
                           yFract="0.26583527"
                           z3="4.13011"
                           zFract="0.74870325"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85381"
                           xFract="0.99337969"
                           y3="2.93728"
                           yFract="0.49845046"
                           z3="5.43305"
                           zFract="0.98489924"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44929"
                           xFract="0.24594157"
                           y3="4.4137"
                           yFract="0.74899594"
                           z3="1.36256"
                           zFract="0.24700386"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82512"
                           xFract="0.98851105"
                           y3="3.03638"
                           yFract="0.51526753"
                           z3="2.79167"
                           zFract="0.50607185"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59771"
                           xFract="0.27112815"
                           y3="4.30884"
                           yFract="0.73120141"
                           z3="4.06913"
                           zFract="0.73764884"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95238"
                           xFract="0.5010129"
                           y3="0.11827"
                           yFract="0.02007018"
                           z3="0.03825"
                           zFract="0.00693393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51714"
                           xFract="0.7665495"
                           y3="1.31821"
                           yFract="0.22369756"
                           z3="1.34374"
                           zFract="0.24359218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.87189"
                           xFract="0.48735391"
                           y3="0.06304"
                           yFract="0.01069776"
                           z3="2.77862"
                           zFract="0.50370615"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36671"
                           xFract="0.74102183"
                           y3="1.45732"
                           yFract="0.24730425"
                           z3="4.12525"
                           zFract="0.74782223"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87808"
                           xFract="0.48840434"
                           y3="2.89296"
                           yFract="0.49092945"
                           z3="0.13964"
                           zFract="0.02531383"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.46592"
                           xFract="0.75785757"
                           y3="4.50615"
                           yFract="0.76468452"
                           z3="1.32334"
                           zFract="0.23989408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09009"
                           xFract="0.52438201"
                           y3="3.03583"
                           yFract="0.51517419"
                           z3="2.63084"
                           zFract="0.47691671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.29975"
                           xFract="0.72965886"
                           y3="4.37225"
                           yFract="0.74196196"
                           z3="4.24168"
                           zFract="0.76892857"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s5;s1;s2;s7s9;s2s4s10;s5s7s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.485">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05707"
                           xFract="0.00968466"
                           y3="5.8596"
                           yFract="0.99436224"
                           z3="5.4910"
                           zFract="0.99540437"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4242"
                           xFract="0.24168385"
                           y3="1.51103"
                           yFract="0.25641873"
                           z3="1.36369"
                           zFract="0.2472087"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80988"
                           xFract="0.98592485"
                           y3="5.72415"
                           yFract="0.97137665"
                           z3="2.85806"
                           zFract="0.51810698"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59074"
                           xFract="0.26994535"
                           y3="1.57186"
                           yFract="0.26674145"
                           z3="4.13502"
                           zFract="0.74959333"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84643"
                           xFract="0.99212731"
                           y3="2.93342"
                           yFract="0.49779543"
                           z3="5.43462"
                           zFract="0.98518384"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45549"
                           xFract="0.2469937"
                           y3="4.41348"
                           yFract="0.74895861"
                           z3="1.35604"
                           zFract="0.24582192"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82532"
                           xFract="0.98854499"
                           y3="3.04856"
                           yFract="0.51733445"
                           z3="2.78986"
                           zFract="0.50574373"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58267"
                           xFract="0.26857589"
                           y3="4.31049"
                           yFract="0.73148141"
                           z3="4.07276"
                           zFract="0.73830688"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94788"
                           xFract="0.50024926"
                           y3="0.12431"
                           yFract="0.02109515"
                           z3="0.03849"
                           zFract="0.00697744"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51526"
                           xFract="0.76623047"
                           y3="1.3133"
                           yFract="0.22286435"
                           z3="1.35505"
                           zFract="0.24564245"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.86552"
                           xFract="0.48627293"
                           y3="0.06458"
                           yFract="0.0109591"
                           z3="2.78064"
                           zFract="0.50407234"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36813"
                           xFract="0.7412628"
                           y3="1.45523"
                           yFract="0.24694958"
                           z3="4.11769"
                           zFract="0.74645176"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87774"
                           xFract="0.48834664"
                           y3="2.8875"
                           yFract="0.49000289"
                           z3="0.14317"
                           zFract="0.02595375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47209"
                           xFract="0.7589046"
                           y3="4.51714"
                           yFract="0.7665495"
                           z3="1.32671"
                           zFract="0.240505"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09176"
                           xFract="0.5246654"
                           y3="3.03804"
                           yFract="0.51554923"
                           z3="2.62894"
                           zFract="0.47657227"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30523"
                           xFract="0.7305888"
                           y3="4.36988"
                           yFract="0.74155977"
                           z3="4.23907"
                           zFract="0.76845544"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1;s2;s7s9;s2s4s10;s5s7s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.486">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05456"
                           xFract="0.00925872"
                           y3="5.85565"
                           yFract="0.99369193"
                           z3="5.49115"
                           zFract="0.99543156"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43846"
                           xFract="0.24410374"
                           y3="1.51256"
                           yFract="0.25667836"
                           z3="1.36281"
                           zFract="0.24704918"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8079"
                           xFract="0.98558885"
                           y3="5.70726"
                           yFract="0.96851045"
                           z3="2.84938"
                           zFract="0.51653347"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5943"
                           xFract="0.27054948"
                           y3="1.57694"
                           yFract="0.26760352"
                           z3="4.13914"
                           zFract="0.7503402"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8396"
                           xFract="0.99096828"
                           y3="2.92974"
                           yFract="0.49717094"
                           z3="5.43659"
                           zFract="0.98554096"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46136"
                           xFract="0.24798983"
                           y3="4.41345"
                           yFract="0.74895351"
                           z3="1.34995"
                           zFract="0.24471793"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82548"
                           xFract="0.98857214"
                           y3="3.05948"
                           yFract="0.51918755"
                           z3="2.78786"
                           zFract="0.50538117"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56824"
                           xFract="0.26612715"
                           y3="4.31244"
                           yFract="0.73181232"
                           z3="4.0769"
                           zFract="0.73905738"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94291"
                           xFract="0.49940586"
                           y3="0.12907"
                           yFract="0.02190292"
                           z3="0.03847"
                           zFract="0.00697381"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51362"
                           xFract="0.76595216"
                           y3="1.30965"
                           yFract="0.22224495"
                           z3="1.36649"
                           zFract="0.24771628"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.85982"
                           xFract="0.48530565"
                           y3="0.06545"
                           yFract="0.01110673"
                           z3="2.78209"
                           zFract="0.50433519"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36983"
                           xFract="0.74155129"
                           y3="1.45355"
                           yFract="0.24666449"
                           z3="4.11039"
                           zFract="0.74512842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87866"
                           xFract="0.48850276"
                           y3="2.8826"
                           yFract="0.48917137"
                           z3="0.14604"
                           zFract="0.02647402"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4774"
                           xFract="0.7598057"
                           y3="4.52738"
                           yFract="0.7682872"
                           z3="1.32961"
                           zFract="0.24103071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09307"
                           xFract="0.52488771"
                           y3="3.03922"
                           yFract="0.51574947"
                           z3="2.62731"
                           zFract="0.47627679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31019"
                           xFract="0.7314305"
                           y3="4.36813"
                           yFract="0.7412628"
                           z3="4.23663"
                           zFract="0.76801311"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1;s2;s7s9;s2s4s10;s5s7s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.487">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05266"
                           xFract="0.0089363"
                           y3="5.85212"
                           yFract="0.9930929"
                           z3="5.49037"
                           zFract="0.99529016"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45105"
                           xFract="0.24624024"
                           y3="1.51375"
                           yFract="0.25688031"
                           z3="1.36299"
                           zFract="0.24708181"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80711"
                           xFract="0.98545479"
                           y3="5.69222"
                           yFract="0.96595819"
                           z3="2.84147"
                           zFract="0.51509955"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59661"
                           xFract="0.27094148"
                           y3="1.58179"
                           yFract="0.26842656"
                           z3="4.14244"
                           zFract="0.75093842"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83331"
                           xFract="0.98990088"
                           y3="2.9262"
                           yFract="0.49657021"
                           z3="5.43898"
                           zFract="0.98597422"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46691"
                           xFract="0.24893165"
                           y3="4.41358"
                           yFract="0.74897558"
                           z3="1.34428"
                           zFract="0.24369007"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82562"
                           xFract="0.9885959"
                           y3="3.06907"
                           yFract="0.52081496"
                           z3="2.78566"
                           zFract="0.50498236"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55455"
                           xFract="0.26380398"
                           y3="4.31466"
                           yFract="0.73218905"
                           z3="4.08153"
                           zFract="0.7398967"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93763"
                           xFract="0.49850985"
                           y3="0.13255"
                           yFract="0.02249347"
                           z3="0.03817"
                           zFract="0.00691943"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51224"
                           xFract="0.76571798"
                           y3="1.30721"
                           yFract="0.22183089"
                           z3="1.37798"
                           zFract="0.24979918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.85477"
                           xFract="0.48444868"
                           y3="0.06561"
                           yFract="0.01113388"
                           z3="2.78306"
                           zFract="0.50451103"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.37181"
                           xFract="0.74188729"
                           y3="1.45223"
                           yFract="0.24644049"
                           z3="4.10335"
                           zFract="0.74385222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88089"
                           xFract="0.48888119"
                           y3="2.87836"
                           yFract="0.48845185"
                           z3="0.1482"
                           zFract="0.02686559"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4817"
                           xFract="0.7605354"
                           y3="4.53676"
                           yFract="0.76987897"
                           z3="1.33195"
                           zFract="0.2414549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09401"
                           xFract="0.52504722"
                           y3="3.03947"
                           yFract="0.5157919"
                           z3="2.62598"
                           zFract="0.47603569"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31454"
                           xFract="0.73216869"
                           y3="4.3670"
                           yFract="0.74107104"
                           z3="4.23441"
                           zFract="0.76761067"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1;s2;s7s9;s2s4s10;s5s7s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.488">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05136"
                           xFract="0.00871569"
                           y3="5.84912"
                           yFract="0.9925838"
                           z3="5.4887"
                           zFract="0.99498743"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46189"
                           xFract="0.24807977"
                           y3="1.5146"
                           yFract="0.25702455"
                           z3="1.36421"
                           zFract="0.24730297"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80752"
                           xFract="0.98552437"
                           y3="5.6791"
                           yFract="0.96373175"
                           z3="2.83438"
                           zFract="0.51381428"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59766"
                           xFract="0.27111966"
                           y3="1.58639"
                           yFract="0.26920717"
                           z3="4.14492"
                           zFract="0.75138799"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82756"
                           xFract="0.98892511"
                           y3="2.92275"
                           yFract="0.49598475"
                           z3="5.44182"
                           zFract="0.98648905"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47215"
                           xFract="0.24982087"
                           y3="4.41385"
                           yFract="0.74902139"
                           z3="1.33901"
                           zFract="0.24273473"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82576"
                           xFract="0.98861966"
                           y3="3.07728"
                           yFract="0.52220818"
                           z3="2.78323"
                           zFract="0.50454185"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54171"
                           xFract="0.26162506"
                           y3="4.3171"
                           yFract="0.73260312"
                           z3="4.08663"
                           zFract="0.74082123"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93214"
                           xFract="0.49757821"
                           y3="0.13478"
                           yFract="0.02287189"
                           z3="0.03756"
                           zFract="0.00680885"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51111"
                           xFract="0.76552622"
                           y3="1.30592"
                           yFract="0.22161198"
                           z3="1.38946"
                           zFract="0.25188027"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.85032"
                           xFract="0.48369352"
                           y3="0.06505"
                           yFract="0.01103885"
                           z3="2.78361"
                           zFract="0.50461074"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.37407"
                           xFract="0.74227081"
                           y3="1.45123"
                           yFract="0.24627079"
                           z3="4.09659"
                           zFract="0.74262677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88448"
                           xFract="0.48949041"
                           y3="2.87483"
                           yFract="0.48785282"
                           z3="0.14961"
                           zFract="0.02712119"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48485"
                           xFract="0.76106995"
                           y3="4.5452"
                           yFract="0.77131122"
                           z3="1.33364"
                           zFract="0.24176126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09461"
                           xFract="0.52514904"
                           y3="3.03891"
                           yFract="0.51569686"
                           z3="2.62496"
                           zFract="0.47585078"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31821"
                           xFract="0.73279148"
                           y3="4.36646"
                           yFract="0.74097941"
                           z3="4.23247"
                           zFract="0.76725899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1;s2;s7s9;s2s4s10;s5s7s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.489">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05063"
                           xFract="0.00859181"
                           y3="5.84671"
                           yFract="0.99217483"
                           z3="5.4862"
                           zFract="0.99453423"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47096"
                           xFract="0.24961893"
                           y3="1.51514"
                           yFract="0.25711619"
                           z3="1.36647"
                           zFract="0.24771266"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80918"
                           xFract="0.98580607"
                           y3="5.66795"
                           yFract="0.96183962"
                           z3="2.82815"
                           zFract="0.51268491"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59747"
                           xFract="0.27108742"
                           y3="1.59078"
                           yFract="0.26995214"
                           z3="4.1466"
                           zFract="0.75169254"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8223"
                           xFract="0.9880325"
                           y3="2.91937"
                           yFract="0.49541117"
                           z3="5.44512"
                           zFract="0.98708728"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4771"
                           xFract="0.25066087"
                           y3="4.41422"
                           yFract="0.74908418"
                           z3="1.3341"
                           zFract="0.24184465"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82592"
                           xFract="0.98864681"
                           y3="3.0841"
                           yFract="0.52336552"
                           z3="2.78054"
                           zFract="0.50405421"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52977"
                           xFract="0.25959887"
                           y3="4.31971"
                           yFract="0.73304603"
                           z3="4.09221"
                           zFract="0.74183276"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92655"
                           xFract="0.4966296"
                           y3="0.13579"
                           yFract="0.02304329"
                           z3="0.03662"
                           zFract="0.00663845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51024"
                           xFract="0.76537858"
                           y3="1.30569"
                           yFract="0.22157295"
                           z3="1.4009"
                           zFract="0.2539541"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84642"
                           xFract="0.4830317"
                           y3="0.06375"
                           yFract="0.01081825"
                           z3="2.78381"
                           zFract="0.50464699"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.37662"
                           xFract="0.74270354"
                           y3="1.4505"
                           yFract="0.24614691"
                           z3="4.09009"
                           zFract="0.74144845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88943"
                           xFract="0.49033041"
                           y3="2.87205"
                           yFract="0.48738106"
                           z3="0.15025"
                           zFract="0.02723721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48678"
                           xFract="0.76139747"
                           y3="4.55266"
                           yFract="0.77257717"
                           z3="1.33464"
                           zFract="0.24194254"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09485"
                           xFract="0.52518977"
                           y3="3.03763"
                           yFract="0.51547965"
                           z3="2.6243"
                           zFract="0.47573114"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32117"
                           xFract="0.73329379"
                           y3="4.3665"
                           yFract="0.7409862"
                           z3="4.23081"
                           zFract="0.76695807"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1;s2;s7s9;s2s4s10;s5s7s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.490">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05044"
                           xFract="0.00855957"
                           y3="5.84495"
                           yFract="0.99187616"
                           z3="5.48294"
                           zFract="0.99394326"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47825"
                           xFract="0.25085603"
                           y3="1.51539"
                           yFract="0.25715861"
                           z3="1.3697"
                           zFract="0.24829819"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8121"
                           xFract="0.98630158"
                           y3="5.65878"
                           yFract="0.96028349"
                           z3="2.82278"
                           zFract="0.51171144"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5961"
                           xFract="0.27085493"
                           y3="1.59498"
                           yFract="0.27066487"
                           z3="4.14748"
                           zFract="0.75185207"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81751"
                           xFract="0.98721965"
                           y3="2.91603"
                           yFract="0.49484438"
                           z3="5.44889"
                           zFract="0.9877707"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48179"
                           xFract="0.25145676"
                           y3="4.41467"
                           yFract="0.74916055"
                           z3="1.32952"
                           zFract="0.24101439"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8261"
                           xFract="0.98867736"
                           y3="3.08953"
                           yFract="0.52428698"
                           z3="2.77758"
                           zFract="0.50351762"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51877"
                           xFract="0.25773219"
                           y3="4.32245"
                           yFract="0.733511"
                           z3="4.09826"
                           zFract="0.7429295"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92093"
                           xFract="0.4956759"
                           y3="0.13566"
                           yFract="0.02302123"
                           z3="0.03535"
                           zFract="0.00640822"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50962"
                           xFract="0.76527337"
                           y3="1.30644"
                           yFract="0.22170022"
                           z3="1.41226"
                           zFract="0.25601344"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84303"
                           xFract="0.48245643"
                           y3="0.06172"
                           yFract="0.01047376"
                           z3="2.78374"
                           zFract="0.5046343"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.37945"
                           xFract="0.74318378"
                           y3="1.44999"
                           yFract="0.24606036"
                           z3="4.08385"
                           zFract="0.74031727"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89574"
                           xFract="0.49140121"
                           y3="2.87002"
                           yFract="0.48703657"
                           z3="0.15012"
                           zFract="0.02721364"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48741"
                           xFract="0.76150438"
                           y3="4.55912"
                           yFract="0.77367342"
                           z3="1.3349"
                           zFract="0.24198967"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09475"
                           xFract="0.5251728"
                           y3="3.03574"
                           yFract="0.51515892"
                           z3="2.62401"
                           zFract="0.47567857"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32341"
                           xFract="0.73367391"
                           y3="4.3671"
                           yFract="0.74108801"
                           z3="4.22945"
                           zFract="0.76671153"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1;s2;s7s9;s2s4s10;s5s7s10s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.491">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05077"
                           xFract="0.00861557"
                           y3="5.84389"
                           yFract="0.99169628"
                           z3="5.47896"
                           zFract="0.99322177"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48381"
                           xFract="0.25179955"
                           y3="1.51538"
                           yFract="0.25715691"
                           z3="1.37389"
                           zFract="0.24905775"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.81628"
                           xFract="0.98701092"
                           y3="5.65158"
                           yFract="0.95906167"
                           z3="2.81828"
                           zFract="0.51089569"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59355"
                           xFract="0.2704222"
                           y3="1.5990"
                           yFract="0.27134706"
                           z3="4.14759"
                           zFract="0.75187201"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81313"
                           xFract="0.98647637"
                           y3="2.91269"
                           yFract="0.49427759"
                           z3="5.45316"
                           zFract="0.98854476"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48623"
                           xFract="0.25221022"
                           y3="4.41516"
                           yFract="0.7492437"
                           z3="1.32524"
                           zFract="0.24023851"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82632"
                           xFract="0.98871469"
                           y3="3.09361"
                           yFract="0.52497934"
                           z3="2.77432"
                           zFract="0.50292665"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50873"
                           xFract="0.25602842"
                           y3="4.32527"
                           yFract="0.73398955"
                           z3="4.10478"
                           zFract="0.74411144"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91535"
                           xFract="0.49472898"
                           y3="0.13446"
                           yFract="0.02281759"
                           z3="0.03371"
                           zFract="0.00611092"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50923"
                           xFract="0.76520719"
                           y3="1.30808"
                           yFract="0.22197852"
                           z3="1.4235"
                           zFract="0.25805101"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84011"
                           xFract="0.48196091"
                           y3="0.05895"
                           yFract="0.0100037"
                           z3="2.78344"
                           zFract="0.50457992"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.38255"
                           xFract="0.74370985"
                           y3="1.44966"
                           yFract="0.24600436"
                           z3="4.07786"
                           zFract="0.73923141"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90341"
                           xFract="0.49270279"
                           y3="2.86871"
                           yFract="0.48681427"
                           z3="0.14922"
                           zFract="0.02705049"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4867"
                           xFract="0.76138389"
                           y3="4.56458"
                           yFract="0.77459997"
                           z3="1.33439"
                           zFract="0.24189722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0943"
                           xFract="0.52509644"
                           y3="3.0333"
                           yFract="0.51474486"
                           z3="2.62409"
                           zFract="0.47569307"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32494"
                           xFract="0.73393355"
                           y3="4.36825"
                           yFract="0.74128317"
                           z3="4.22839"
                           zFract="0.76651937"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1;s2;s7s9;s2s4s10;s5s7s10s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.492">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05156"
                           xFract="0.00874963"
                           y3="5.84356"
                           yFract="0.99164028"
                           z3="5.47432"
                           zFract="0.99238063"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48766"
                           xFract="0.25245289"
                           y3="1.51515"
                           yFract="0.25711788"
                           z3="1.37898"
                           zFract="0.24998046"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82173"
                           xFract="0.98793578"
                           y3="5.64634"
                           yFract="0.95817245"
                           z3="2.81461"
                           zFract="0.51023039"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58988"
                           xFract="0.26979941"
                           y3="1.60288"
                           yFract="0.27200549"
                           z3="4.14695"
                           zFract="0.75175599"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80914"
                           xFract="0.98579928"
                           y3="2.90933"
                           yFract="0.4937074"
                           z3="5.45794"
                           zFract="0.98941128"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49045"
                           xFract="0.25292634"
                           y3="4.41566"
                           yFract="0.74932855"
                           z3="1.32122"
                           zFract="0.23950977"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82658"
                           xFract="0.98875881"
                           y3="3.09635"
                           yFract="0.52544432"
                           z3="2.77077"
                           zFract="0.50228311"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49966"
                           xFract="0.25448926"
                           y3="4.32812"
                           yFract="0.73447319"
                           z3="4.11177"
                           zFract="0.74537859"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.90986"
                           xFract="0.49379734"
                           y3="0.13227"
                           yFract="0.02244595"
                           z3="0.03172"
                           zFract="0.00575018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50905"
                           xFract="0.76517664"
                           y3="1.31052"
                           yFract="0.22239259"
                           z3="1.4346"
                           zFract="0.26006321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83761"
                           xFract="0.48153666"
                           y3="0.05545"
                           yFract="0.00940975"
                           z3="2.78298"
                           zFract="0.50449653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.38593"
                           xFract="0.74428343"
                           y3="1.44946"
                           yFract="0.24597042"
                           z3="4.0721"
                           zFract="0.73818724"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91241"
                           xFract="0.49423007"
                           y3="2.86808"
                           yFract="0.48670736"
                           z3="0.14756"
                           zFract="0.02674957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48463"
                           xFract="0.76103262"
                           y3="4.56907"
                           yFract="0.77536191"
                           z3="1.3331"
                           zFract="0.24166337"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09349"
                           xFract="0.52495898"
                           y3="3.0304"
                           yFract="0.51425273"
                           z3="2.62459"
                           zFract="0.47578371"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32576"
                           xFract="0.7340727"
                           y3="4.36993"
                           yFract="0.74156826"
                           z3="4.22761"
                           zFract="0.76637798"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3;s1;s2;s7s9;s2s4s10;s5s7s10s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.493">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05279"
                           xFract="0.00895836"
                           y3="5.84402"
                           yFract="0.99171834"
                           z3="5.46909"
                           zFract="0.99143254"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48986"
                           xFract="0.25282622"
                           y3="1.51471"
                           yFract="0.25704322"
                           z3="1.38493"
                           zFract="0.25105907"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82843"
                           xFract="0.98907275"
                           y3="5.64305"
                           yFract="0.95761414"
                           z3="2.81174"
                           zFract="0.50971012"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58511"
                           xFract="0.26898995"
                           y3="1.60663"
                           yFract="0.27264185"
                           z3="4.14558"
                           zFract="0.75150764"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80549"
                           xFract="0.98517988"
                           y3="2.90595"
                           yFract="0.49313382"
                           z3="5.46324"
                           zFract="0.99037206"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49447"
                           xFract="0.25360853"
                           y3="4.41612"
                           yFract="0.74940661"
                           z3="1.31743"
                           zFract="0.23882272"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82689"
                           xFract="0.98881142"
                           y3="3.09782"
                           yFract="0.52569377"
                           z3="2.7669"
                           zFract="0.50158156"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49157"
                           xFract="0.2531164"
                           y3="4.33097"
                           yFract="0.73495683"
                           z3="4.11925"
                           zFract="0.74673456"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.90451"
                           xFract="0.49288946"
                           y3="0.12916"
                           yFract="0.02191819"
                           z3="0.02935"
                           zFract="0.00532055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50909"
                           xFract="0.76518343"
                           y3="1.31369"
                           yFract="0.22293053"
                           z3="1.44554"
                           zFract="0.26204641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83552"
                           xFract="0.48118199"
                           y3="0.0512"
                           yFract="0.00868854"
                           z3="2.78241"
                           zFract="0.5043932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.38956"
                           xFract="0.74489943"
                           y3="1.44936"
                           yFract="0.24595345"
                           z3="4.06658"
                           zFract="0.73718658"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9227"
                           xFract="0.49597626"
                           y3="2.86808"
                           yFract="0.48670736"
                           z3="0.14515"
                           zFract="0.02631268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48119"
                           xFract="0.76044886"
                           y3="4.5726"
                           yFract="0.77596095"
                           z3="1.33104"
                           zFract="0.24128993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09231"
                           xFract="0.52475874"
                           y3="3.0271"
                           yFract="0.51369273"
                           z3="2.62549"
                           zFract="0.47594686"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3259"
                           xFract="0.73409646"
                           y3="4.37213"
                           yFract="0.74194159"
                           z3="4.22709"
                           zFract="0.76628371"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
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                     <bond atomRefs2="a7 a10" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3;s1;s2;s7s9;s2s4s10;s5s7s10s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.494">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05441"
                           xFract="0.00923327"
                           y3="5.84529"
                           yFract="0.99193386"
                           z3="5.46333"
                           zFract="0.99038837"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49047"
                           xFract="0.25292974"
                           y3="1.51413"
                           yFract="0.25694479"
                           z3="1.39167"
                           zFract="0.2522809"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.83636"
                           xFract="0.99041846"
                           y3="5.64166"
                           yFract="0.95737826"
                           z3="2.80962"
                           zFract="0.50932581"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57928"
                           xFract="0.26800061"
                           y3="1.61027"
                           yFract="0.27325955"
                           z3="4.14352"
                           zFract="0.7511342"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80215"
                           xFract="0.98461309"
                           y3="2.90253"
                           yFract="0.49255345"
                           z3="5.46907"
                           zFract="0.99142891"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4983"
                           xFract="0.25425847"
                           y3="4.4165"
                           yFract="0.74947109"
                           z3="1.31384"
                           zFract="0.23817193"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82726"
                           xFract="0.9888742"
                           y3="3.09805"
                           yFract="0.5257328"
                           z3="2.76272"
                           zFract="0.50082381"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48445"
                           xFract="0.25190815"
                           y3="4.33374"
                           yFract="0.73542689"
                           z3="4.12721"
                           zFract="0.74817754"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.89931"
                           xFract="0.49200703"
                           y3="0.12524"
                           yFract="0.02125297"
                           z3="0.0266"
                           zFract="0.00482203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50932"
                           xFract="0.76522246"
                           y3="1.31749"
                           yFract="0.22357538"
                           z3="1.45627"
                           zFract="0.26399154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83381"
                           xFract="0.48089181"
                           y3="0.04623"
                           yFract="0.00784514"
                           z3="2.78177"
                           zFract="0.50427718"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.39346"
                           xFract="0.74556125"
                           y3="1.4493"
                           yFract="0.24594327"
                           z3="4.0613"
                           zFract="0.73622942"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93424"
                           xFract="0.49793458"
                           y3="2.86862"
                           yFract="0.486799"
                           z3="0.14202"
                           zFract="0.02574528"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47641"
                           xFract="0.7596377"
                           y3="4.57523"
                           yFract="0.77640725"
                           z3="1.32824"
                           zFract="0.24078235"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09076"
                           xFract="0.5244957"
                           y3="3.02344"
                           yFract="0.51307164"
                           z3="2.62684"
                           zFract="0.47619159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32541"
                           xFract="0.73401331"
                           y3="4.37485"
                           yFract="0.74240317"
                           z3="4.2268"
                           zFract="0.76623114"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3;s1;s2;s7s9;s2s4s10;s5s7s10s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.495">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05636"
                           xFract="0.00956418"
                           y3="5.84742"
                           yFract="0.99229532"
                           z3="5.4571"
                           zFract="0.989259"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48954"
                           xFract="0.25277192"
                           y3="1.51342"
                           yFract="0.2568243"
                           z3="1.39914"
                           zFract="0.25363505"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84549"
                           xFract="0.9919678"
                           y3="5.64214"
                           yFract="0.95745972"
                           z3="2.80817"
                           zFract="0.50906295"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57243"
                           xFract="0.26683818"
                           y3="1.6138"
                           yFract="0.27385859"
                           z3="4.14078"
                           zFract="0.7506375"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79908"
                           xFract="0.98409212"
                           y3="2.89908"
                           yFract="0.491968"
                           z3="5.47545"
                           zFract="0.99258548"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50194"
                           xFract="0.25487617"
                           y3="4.41676"
                           yFract="0.74951522"
                           z3="1.31043"
                           zFract="0.23755377"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82768"
                           xFract="0.98894548"
                           y3="3.09712"
                           yFract="0.52557498"
                           z3="2.75822"
                           zFract="0.50000806"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47833"
                           xFract="0.2508696"
                           y3="4.33637"
                           yFract="0.7358732"
                           z3="4.13565"
                           zFract="0.74970754"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.89429"
                           xFract="0.49115514"
                           y3="0.12061"
                           yFract="0.02046727"
                           z3="0.02346"
                           zFract="0.00425281"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50974"
                           xFract="0.76529373"
                           y3="1.32186"
                           yFract="0.22431696"
                           z3="1.46676"
                           zFract="0.26589315"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83246"
                           xFract="0.48066272"
                           y3="0.04054"
                           yFract="0.00687956"
                           z3="2.78112"
                           zFract="0.50415935"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.3976"
                           xFract="0.7462638"
                           y3="1.44925"
                           yFract="0.24593479"
                           z3="4.05626"
                           zFract="0.73531578"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94696"
                           xFract="0.50009314"
                           y3="2.86964"
                           yFract="0.48697209"
                           z3="0.13819"
                           zFract="0.02505098"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47035"
                           xFract="0.75860933"
                           y3="4.5770"
                           yFract="0.77670762"
                           z3="1.32474"
                           zFract="0.24014788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08882"
                           xFract="0.52416649"
                           y3="3.01949"
                           yFract="0.51240133"
                           z3="2.62864"
                           zFract="0.47651789"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32432"
                           xFract="0.73382833"
                           y3="4.37807"
                           yFract="0.7429496"
                           z3="4.22669"
                           zFract="0.7662112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3;s1;s2;s7s9;s2s4s10;s5s7s10s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.496">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05859"
                           xFract="0.0099426"
                           y3="5.85043"
                           yFract="0.99280611"
                           z3="5.4505"
                           zFract="0.98806256"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48715"
                           xFract="0.25236634"
                           y3="1.51264"
                           yFract="0.25669194"
                           z3="1.40726"
                           zFract="0.25510704"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.85576"
                           xFract="0.9937106"
                           y3="5.64443"
                           yFract="0.95784832"
                           z3="2.80734"
                           zFract="0.50891249"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56461"
                           xFract="0.26551114"
                           y3="1.61721"
                           yFract="0.27443726"
                           z3="4.13741"
                           zFract="0.75002659"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79626"
                           xFract="0.98361357"
                           y3="2.89561"
                           yFract="0.49137914"
                           z3="5.48236"
                           zFract="0.99383812"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5054"
                           xFract="0.25546333"
                           y3="4.41686"
                           yFract="0.74953219"
                           z3="1.30719"
                           zFract="0.23696642"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82817"
                           xFract="0.98902863"
                           y3="3.0951"
                           yFract="0.52523219"
                           z3="2.75342"
                           zFract="0.49913792"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4732"
                           xFract="0.24999905"
                           y3="4.33879"
                           yFract="0.73628386"
                           z3="4.14455"
                           zFract="0.75132092"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88947"
                           xFract="0.4903372"
                           y3="0.11538"
                           yFract="0.01957975"
                           z3="0.01994"
                           zFract="0.00361471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51031"
                           xFract="0.76539046"
                           y3="1.32669"
                           yFract="0.2251366"
                           z3="1.47696"
                           zFract="0.2677422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83145"
                           xFract="0.48049132"
                           y3="0.03415"
                           yFract="0.00579519"
                           z3="2.78049"
                           zFract="0.50404515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40198"
                           xFract="0.74700708"
                           y3="1.44917"
                           yFract="0.24592121"
                           z3="4.05148"
                           zFract="0.73444926"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96078"
                           xFract="0.50243836"
                           y3="2.87102"
                           yFract="0.48720627"
                           z3="0.13369"
                           zFract="0.02423522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.46309"
                           xFract="0.75737732"
                           y3="4.57799"
                           yFract="0.77687562"
                           z3="1.3206"
                           zFract="0.23939738"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08647"
                           xFract="0.5237677"
                           y3="3.01529"
                           yFract="0.5116886"
                           z3="2.63091"
                           zFract="0.47692939"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32271"
                           xFract="0.73355512"
                           y3="4.3818"
                           yFract="0.74358257"
                           z3="4.22671"
                           zFract="0.76621482"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3;s1;s2;s7s9;s2s4s10;s5s7s10s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.497">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06105"
                           xFract="0.01036006"
                           y3="5.85434"
                           yFract="0.99346963"
                           z3="5.44361"
                           zFract="0.98681354"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48341"
                           xFract="0.25173167"
                           y3="1.51182"
                           yFract="0.25655279"
                           z3="1.41591"
                           zFract="0.2566751"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86709"
                           xFract="0.99563328"
                           y3="5.64845"
                           yFract="0.95853051"
                           z3="2.80703"
                           zFract="0.5088563"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55588"
                           xFract="0.26402968"
                           y3="1.62052"
                           yFract="0.27499896"
                           z3="4.13344"
                           zFract="0.74930691"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79367"
                           xFract="0.98317405"
                           y3="2.89212"
                           yFract="0.4907869"
                           z3="5.4898"
                           zFract="0.99518683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50865"
                           xFract="0.25601485"
                           y3="4.41674"
                           yFract="0.74951182"
                           z3="1.3041"
                           zFract="0.23640627"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82872"
                           xFract="0.98912196"
                           y3="3.0921"
                           yFract="0.5247231"
                           z3="2.74834"
                           zFract="0.49821702"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46907"
                           xFract="0.2492982"
                           y3="4.34092"
                           yFract="0.73664532"
                           z3="4.15388"
                           zFract="0.75301226"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88484"
                           xFract="0.4895515"
                           y3="0.10969"
                           yFract="0.01861417"
                           z3="0.01603"
                           zFract="0.00290591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51103"
                           xFract="0.76551264"
                           y3="1.33189"
                           yFract="0.22601903"
                           z3="1.48681"
                           zFract="0.2695278"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83078"
                           xFract="0.48037763"
                           y3="0.02709"
                           yFract="0.00459712"
                           z3="2.77993"
                           zFract="0.50394363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40658"
                           xFract="0.74778769"
                           y3="1.44903"
                           yFract="0.24589745"
                           z3="4.04698"
                           zFract="0.7336335"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97558"
                           xFract="0.50494989"
                           y3="2.87266"
                           yFract="0.48748458"
                           z3="0.12858"
                           zFract="0.02330889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45472"
                           xFract="0.75595695"
                           y3="4.57827"
                           yFract="0.77692313"
                           z3="1.31592"
                           zFract="0.23854899"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08369"
                           xFract="0.52329594"
                           y3="3.0109"
                           yFract="0.51094362"
                           z3="2.63366"
                           zFract="0.47742791"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32064"
                           xFract="0.73320385"
                           y3="4.38602"
                           yFract="0.7442987"
                           z3="4.2268"
                           zFract="0.76623114"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3;s1;s2;s7s9;s2s4s10;s5s7s10s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.498">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06367"
                           xFract="0.01080467"
                           y3="5.85916"
                           yFract="0.99428757"
                           z3="5.43653"
                           zFract="0.98553009"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47839"
                           xFract="0.25087978"
                           y3="1.51097"
                           yFract="0.25640854"
                           z3="1.4250"
                           zFract="0.25832293"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87939"
                           xFract="0.99772056"
                           y3="5.65412"
                           yFract="0.9594927"
                           z3="2.80717"
                           zFract="0.50888168"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54632"
                           xFract="0.26240737"
                           y3="1.62372"
                           yFract="0.27554199"
                           z3="4.12892"
                           zFract="0.74848753"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79127"
                           xFract="0.98276677"
                           y3="2.88865"
                           yFract="0.49019805"
                           z3="5.49774"
                           zFract="0.99662619"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51169"
                           xFract="0.25653073"
                           y3="4.41636"
                           yFract="0.74944734"
                           z3="1.30116"
                           zFract="0.23587331"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82933"
                           xFract="0.98922548"
                           y3="3.08822"
                           yFract="0.52406467"
                           z3="2.74301"
                           zFract="0.4972508"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46594"
                           xFract="0.24876705"
                           y3="4.34267"
                           yFract="0.73694229"
                           z3="4.16361"
                           zFract="0.7547761"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88043"
                           xFract="0.48880313"
                           y3="0.10368"
                           yFract="0.01759429"
                           z3="0.01175"
                           zFract="0.00213003"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51186"
                           xFract="0.76565349"
                           y3="1.33734"
                           yFract="0.22694389"
                           z3="1.49622"
                           zFract="0.27123364"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83043"
                           xFract="0.48031823"
                           y3="0.01941"
                           yFract="0.00329384"
                           z3="2.77947"
                           zFract="0.50386024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41138"
                           xFract="0.74860224"
                           y3="1.44879"
                           yFract="0.24585672"
                           z3="4.04278"
                           zFract="0.73287213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99123"
                           xFract="0.50760567"
                           y3="2.87445"
                           yFract="0.48778834"
                           z3="0.12289"
                           zFract="0.02227741"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4454"
                           xFract="0.75437537"
                           y3="4.57793"
                           yFract="0.77686544"
                           z3="1.31078"
                           zFract="0.23761722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08048"
                           xFract="0.52275121"
                           y3="3.00638"
                           yFract="0.51017659"
                           z3="2.63689"
                           zFract="0.47801344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31821"
                           xFract="0.73279148"
                           y3="4.39073"
                           yFract="0.74509798"
                           z3="4.22688"
                           zFract="0.76624564"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3;s1;s2;s7s9;s2s4s10;s5s7s10s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.499">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06638"
                           xFract="0.01126455"
                           y3="5.86489"
                           yFract="0.99525994"
                           z3="5.42939"
                           zFract="0.98423575"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47223"
                           xFract="0.24983445"
                           y3="1.51013"
                           yFract="0.256266"
                           z3="1.4344"
                           zFract="0.26002696"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.89254"
                           xFract="0.99995209"
                           y3="5.66131"
                           yFract="0.96071283"
                           z3="2.80766"
                           zFract="0.5089705"/>
                     <atom elementType="Cu"
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                           x3="1.5360"
                           xFract="0.26065609"
                           y3="1.62679"
                           yFract="0.27606296"
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                     <atom elementType="Cu"
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                           x3="5.78906"
                           xFract="0.98239174"
                           y3="2.88522"
                           yFract="0.48961598"
                           z3="5.50615"
                           zFract="0.99815075"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51449"
                           xFract="0.25700588"
                           y3="4.41567"
                           yFract="0.74933024"
                           z3="1.29834"
                           zFract="0.2353621"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82999"
                           xFract="0.98933748"
                           y3="3.08361"
                           yFract="0.52328236"
                           z3="2.73748"
                           zFract="0.49624832"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4638"
                           xFract="0.24840389"
                           y3="4.34394"
                           yFract="0.73715781"
                           z3="4.17366"
                           zFract="0.75659796"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.87622"
                           xFract="0.4880887"
                           y3="0.09751"
                           yFract="0.01654725"
                           z3="0.00713"
                           zFract="0.00129252"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51278"
                           xFract="0.76580961"
                           y3="1.34293"
                           yFract="0.2278925"
                           z3="1.50512"
                           zFract="0.27284703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.8304"
                           xFract="0.48031314"
                           y3="0.01117"
                           yFract="0.00189553"
                           z3="2.77914"
                           zFract="0.50380042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41634"
                           xFract="0.74944394"
                           y3="1.44841"
                           yFract="0.24579224"
                           z3="4.03893"
                           zFract="0.73217421"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00755"
                           xFract="0.51037514"
                           y3="2.87625"
                           yFract="0.48809379"
                           z3="0.11669"
                           zFract="0.02115348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.43528"
                           xFract="0.75265802"
                           y3="4.57706"
                           yFract="0.7767178"
                           z3="1.30532"
                           zFract="0.23662743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07681"
                           xFract="0.52212842"
                           y3="3.00178"
                           yFract="0.50939598"
                           z3="2.64061"
                           zFract="0.4786878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31552"
                           xFract="0.73233499"
                           y3="4.39591"
                           yFract="0.74597701"
                           z3="4.22689"
                           zFract="0.76624745"/>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3;s1;s2;s7s9;s2s4s10;s5s7s10s11;s2s6s10;s3s7s13;s2s4s6s8s10s12s13s14;s3s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06912"
                           xFract="0.01172952"
                           y3="5.87148"
                           yFract="0.99637825"
                           z3="5.4223"
                           zFract="0.98295048"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46507"
                           xFract="0.24861941"
                           y3="1.50931"
                           yFract="0.25612685"
                           z3="1.44397"
                           zFract="0.2617618"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01357"
                           xFract="0.0023028"
                           y3="5.66988"
                           yFract="0.96216714"
                           z3="2.8084"
                           zFract="0.50910465"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52504"
                           xFract="0.2587962"
                           y3="1.62973"
                           yFract="0.27656188"
                           z3="4.11847"
                           zFract="0.74659316"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78703"
                           xFract="0.98204726"
                           y3="2.88188"
                           yFract="0.48904919"
                           z3="5.51497"
                           zFract="0.99974963"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51704"
                           xFract="0.25743861"
                           y3="4.41463"
                           yFract="0.74915376"
                           z3="1.29566"
                           zFract="0.23487627"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83071"
                           xFract="0.98945966"
                           y3="3.07845"
                           yFract="0.52240672"
                           z3="2.73181"
                           zFract="0.49522047"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46264"
                           xFract="0.24820704"
                           y3="4.34466"
                           yFract="0.73727999"
                           z3="4.18396"
                           zFract="0.75846514"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.87223"
                           xFract="0.48741161"
                           y3="0.09134"
                           yFract="0.01550021"
                           z3="0.00218"
                           zFract="0.00039519"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51374"
                           xFract="0.76597252"
                           y3="1.34854"
                           yFract="0.2288445"
                           z3="1.51341"
                           zFract="0.27434983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83067"
                           xFract="0.48035896"
                           y3="0.00245"
                           yFract="0.00041576"
                           z3="2.77897"
                           zFract="0.5037696"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42142"
                           xFract="0.75030601"
                           y3="1.44785"
                           yFract="0.24569721"
                           z3="4.03546"
                           zFract="0.73154517"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02435"
                           xFract="0.51322606"
                           y3="2.87791"
                           yFract="0.48837549"
                           z3="0.11004"
                           zFract="0.01994797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42455"
                           xFract="0.75083716"
                           y3="4.57576"
                           yFract="0.77649719"
                           z3="1.29966"
                           zFract="0.23560139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0727"
                           xFract="0.52143096"
                           y3="2.99717"
                           yFract="0.50861367"
                           z3="2.6448"
                           zFract="0.47944736"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3127"
                           xFract="0.73185644"
                           y3="4.40153"
                           yFract="0.74693072"
                           z3="4.22674"
                           zFract="0.76622026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" 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 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s3;;s1s3;s2;s7s9;s2s4s10;s5s7s10s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s5s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.501">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07181"
                           xFract="0.01218601"
                           y3="5.87891"
                           yFract="0.99763911"
                           z3="5.41538"
                           zFract="0.98169603"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45705"
                           xFract="0.24725843"
                           y3="1.5085"
                           yFract="0.25598939"
                           z3="1.45357"
                           zFract="0.26350208"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02798"
                           xFract="0.00474815"
                           y3="5.67967"
                           yFract="0.96382848"
                           z3="2.80933"
                           zFract="0.50927324"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51357"
                           xFract="0.25684976"
                           y3="1.63253"
                           yFract="0.27703703"
                           z3="4.11269"
                           zFract="0.74554536"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78517"
                           xFract="0.98173162"
                           y3="2.87869"
                           yFract="0.48850786"
                           z3="0.00776"
                           zFract="0.00140673"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5193"
                           xFract="0.25782213"
                           y3="4.4132"
                           yFract="0.74891109"
                           z3="1.29312"
                           zFract="0.23441583"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83146"
                           xFract="0.98958694"
                           y3="3.07292"
                           yFract="0.52146829"
                           z3="2.72607"
                           zFract="0.49417993"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46244"
                           xFract="0.2481731"
                           y3="4.34472"
                           yFract="0.73729017"
                           z3="4.1944"
                           zFract="0.76035769"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86843"
                           xFract="0.48676675"
                           y3="0.08535"
                           yFract="0.01448372"
                           z3="5.51331"
                           zFract="0.99944871"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51471"
                           xFract="0.76613713"
                           y3="1.35403"
                           yFract="0.22977615"
                           z3="1.52102"
                           zFract="0.27572937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83123"
                           xFract="0.48045399"
                           y3="5.88617"
                           yFract="0.99887111"
                           z3="2.77898"
                           zFract="0.50377141"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42658"
                           xFract="0.75118165"
                           y3="1.44711"
                           yFract="0.24557163"
                           z3="4.0324"
                           zFract="0.73099045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0414"
                           xFract="0.51611941"
                           y3="2.87932"
                           yFract="0.48861477"
                           z3="0.10302"
                           zFract="0.01867539"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4134"
                           xFract="0.74894503"
                           y3="4.57413"
                           yFract="0.77622059"
                           z3="1.29395"
                           zFract="0.23456629"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06815"
                           xFract="0.52065883"
                           y3="2.9926"
                           yFract="0.50783815"
                           z3="2.64945"
                           zFract="0.48029031"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30989"
                           xFract="0.73137959"
                           y3="4.40756"
                           yFract="0.74795399"
                           z3="4.22636"
                           zFract="0.76615138"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s3;;s1s3;s4;s5s7;s6s8;s7s9s10;s2s6s10;s5s7s11s13;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.502">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07438"
                           xFract="0.01262214"
                           y3="5.8871"
                           yFract="0.99902893"
                           z3="5.40876"
                           zFract="0.98049596"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44835"
                           xFract="0.24578206"
                           y3="1.50771"
                           yFract="0.25585533"
                           z3="1.46304"
                           zFract="0.2652188"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04279"
                           xFract="0.00726138"
                           y3="5.69047"
                           yFract="0.96566122"
                           z3="2.81035"
                           zFract="0.50945814"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50172"
                           xFract="0.25483884"
                           y3="1.63517"
                           yFract="0.27748503"
                           z3="4.10665"
                           zFract="0.74445044"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78348"
                           xFract="0.98144483"
                           y3="2.87568"
                           yFract="0.48799706"
                           z3="0.01716"
                           zFract="0.00311075"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52126"
                           xFract="0.25815474"
                           y3="4.41135"
                           yFract="0.74859715"
                           z3="1.29073"
                           zFract="0.23398257"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83224"
                           xFract="0.9897193"
                           y3="3.06721"
                           yFract="0.52049932"
                           z3="2.72035"
                           zFract="0.49314301"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46313"
                           xFract="0.24829019"
                           y3="4.34405"
                           yFract="0.73717648"
                           z3="4.20487"
                           zFract="0.76225568"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86484"
                           xFract="0.48615754"
                           y3="0.07973"
                           yFract="0.01353002"
                           z3="5.50788"
                           zFract="0.99846436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51563"
                           xFract="0.76629325"
                           y3="1.35927"
                           yFract="0.23066536"
                           z3="1.52784"
                           zFract="0.27696569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83204"
                           xFract="0.48059144"
                           y3="5.87681"
                           yFract="0.99728274"
                           z3="2.77918"
                           zFract="0.50380767"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43178"
                           xFract="0.75206408"
                           y3="1.44615"
                           yFract="0.24540872"
                           z3="4.02979"
                           zFract="0.73051731"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05847"
                           xFract="0.51901616"
                           y3="2.88033"
                           yFract="0.48878616"
                           z3="0.09571"
                           zFract="0.01735024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40207"
                           xFract="0.74702235"
                           y3="4.57228"
                           yFract="0.77590664"
                           z3="1.28832"
                           zFract="0.23354568"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06318"
                           xFract="0.51981543"
                           y3="2.98814"
                           yFract="0.5070813"
                           z3="2.65451"
                           zFract="0.48120759"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30722"
                           xFract="0.7309265"
                           y3="4.41396"
                           yFract="0.74904006"
                           z3="4.22566"
                           zFract="0.76602448"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s3;;s1s3;s4;s5s7;s6s8;s7s9s10;s2s6s10;s5s7s11s13;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.503">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07679"
                           xFract="0.01303111"
                           y3="0.00315"
                           yFract="0.00053455"
                           z3="5.40257"
                           zFract="0.97937384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43918"
                           xFract="0.24422593"
                           y3="1.50694"
                           yFract="0.25572466"
                           z3="1.47223"
                           zFract="0.26688475"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05781"
                           xFract="0.00981024"
                           y3="5.70208"
                           yFract="0.96763141"
                           z3="2.81141"
                           zFract="0.5096503"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48966"
                           xFract="0.25279228"
                           y3="1.63763"
                           yFract="0.27790249"
                           z3="4.10046"
                           zFract="0.74332832"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78195"
                           xFract="0.98118519"
                           y3="2.8729"
                           yFract="0.4875253"
                           z3="0.0267"
                           zFract="0.00484016"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52289"
                           xFract="0.25843134"
                           y3="4.40907"
                           yFract="0.74821024"
                           z3="1.28847"
                           zFract="0.23357288"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8330"
                           xFract="0.98984827"
                           y3="3.06153"
                           yFract="0.51953543"
                           z3="2.71472"
                           zFract="0.49212241"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46466"
                           xFract="0.24854983"
                           y3="4.34257"
                           yFract="0.73692532"
                           z3="4.21526"
                           zFract="0.76413918"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86142"
                           xFract="0.48557717"
                           y3="0.07465"
                           yFract="0.01266795"
                           z3="5.50228"
                           zFract="0.9974492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51644"
                           xFract="0.76643071"
                           y3="1.36413"
                           yFract="0.23149009"
                           z3="1.5338"
                           zFract="0.27804612"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83309"
                           xFract="0.48076963"
                           y3="5.86729"
                           yFract="0.99566721"
                           z3="2.77958"
                           zFract="0.50388018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43695"
                           xFract="0.75294142"
                           y3="1.44496"
                           yFract="0.24520678"
                           z3="4.02765"
                           zFract="0.73012938"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07531"
                           xFract="0.52187387"
                           y3="2.88081"
                           yFract="0.48886761"
                           z3="0.08822"
                           zFract="0.01599246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39077"
                           xFract="0.74510476"
                           y3="4.57032"
                           yFract="0.77557404"
                           z3="1.28293"
                           zFract="0.23256859"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.05781"
                           xFract="0.51890416"
                           y3="2.98385"
                           yFract="0.50635329"
                           z3="2.65996"
                           zFract="0.48219556"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30484"
                           xFract="0.73052262"
                           y3="4.4207"
                           yFract="0.75018383"
                           z3="4.22458"
                           zFract="0.7658287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;;s3;s4;s5s7;s6s8;s7s9s10;s2s6s10;s5s7s11s13;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.504">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07898"
                           xFract="0.01340275"
                           y3="0.01258"
                           yFract="0.0021348"
                           z3="5.39693"
                           zFract="0.97835143"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42972"
                           xFract="0.24262058"
                           y3="1.50617"
                           yFract="0.25559399"
                           z3="1.48099"
                           zFract="0.26847276"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07288"
                           xFract="0.01236759"
                           y3="5.71428"
                           yFract="0.96970173"
                           z3="2.81245"
                           zFract="0.50983883"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47753"
                           xFract="0.25073384"
                           y3="1.63991"
                           yFract="0.2782894"
                           z3="4.0942"
                           zFract="0.74219351"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78059"
                           xFract="0.9809544"
                           y3="2.87041"
                           yFract="0.48710276"
                           z3="0.03629"
                           zFract="0.00657862"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52419"
                           xFract="0.25865195"
                           y3="4.40635"
                           yFract="0.74774866"
                           z3="1.28637"
                           zFract="0.23319219"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83372"
                           xFract="0.98997045"
                           y3="3.05611"
                           yFract="0.51861567"
                           z3="2.70928"
                           zFract="0.49113625"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46695"
                           xFract="0.24893844"
                           y3="4.34026"
                           yFract="0.73653332"
                           z3="4.22544"
                           zFract="0.7659846"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.85818"
                           xFract="0.48502735"
                           y3="0.07027"
                           yFract="0.01192468"
                           z3="5.49658"
                           zFract="0.99641591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5171"
                           xFract="0.76654271"
                           y3="1.36847"
                           yFract="0.23222658"
                           z3="1.53884"
                           zFract="0.27895976"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83433"
                           xFract="0.48098005"
                           y3="5.85776"
                           yFract="0.99404999"
                           z3="2.78016"
                           zFract="0.50398532"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44206"
                           xFract="0.75380857"
                           y3="1.44353"
                           yFract="0.24496411"
                           z3="4.0260"
                           zFract="0.72983027"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0917"
                           xFract="0.52465522"
                           y3="2.88067"
                           yFract="0.48884386"
                           z3="0.0806"
                           zFract="0.01461111"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3797"
                           xFract="0.74322621"
                           y3="4.56833"
                           yFract="0.77523634"
                           z3="1.27789"
                           zFract="0.23165494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.05208"
                           xFract="0.51793179"
                           y3="2.97978"
                           yFract="0.50566262"
                           z3="2.66575"
                           zFract="0.48324516"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30288"
                           xFract="0.73019001"
                           y3="4.42772"
                           yFract="0.75137511"
                           z3="4.22305"
                           zFract="0.76555134"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3;s4;s5s7;s6s8;s7s9s10;s2s5s6s10;s5s7s11s13;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.505">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0809"
                           xFract="0.01372857"
                           y3="0.02246"
                           yFract="0.00381142"
                           z3="5.39192"
                           zFract="0.97744322"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42017"
                           xFract="0.24099997"
                           y3="1.50541"
                           yFract="0.25546502"
                           z3="1.4892"
                           zFract="0.26996106"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08783"
                           xFract="0.01490457"
                           y3="5.72684"
                           yFract="0.97183313"
                           z3="2.81341"
                           zFract="0.51001286"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46549"
                           xFract="0.24869068"
                           y3="1.6420"
                           yFract="0.27864407"
                           z3="4.08799"
                           zFract="0.74106777"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7794"
                           xFract="0.98075246"
                           y3="2.86826"
                           yFract="0.48673791"
                           z3="0.04581"
                           zFract="0.0083044"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52513"
                           xFract="0.25881147"
                           y3="4.40319"
                           yFract="0.74721241"
                           z3="1.28443"
                           zFract="0.23284051"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83438"
                           xFract="0.99008245"
                           y3="3.05111"
                           yFract="0.51776718"
                           z3="2.70411"
                           zFract="0.49019904"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4699"
                           xFract="0.24943905"
                           y3="4.33708"
                           yFract="0.73599368"
                           z3="4.23533"
                           zFract="0.76777745"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.85509"
                           xFract="0.48450298"
                           y3="0.06673"
                           yFract="0.01132395"
                           z3="5.49084"
                           zFract="0.99537536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51753"
                           xFract="0.76661568"
                           y3="1.37219"
                           yFract="0.23285786"
                           z3="1.54291"
                           zFract="0.27969757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83572"
                           xFract="0.48121593"
                           y3="5.84834"
                           yFract="0.99245144"
                           z3="2.78091"
                           zFract="0.50412128"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44705"
                           xFract="0.75465537"
                           y3="1.44185"
                           yFract="0.24467902"
                           z3="4.02483"
                           zFract="0.72961817"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10741"
                           xFract="0.52732118"
                           y3="2.8798"
                           yFract="0.48869622"
                           z3="0.07295"
                           zFract="0.01322432"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36906"
                           xFract="0.74142062"
                           y3="4.5664"
                           yFract="0.77490882"
                           z3="1.27332"
                           zFract="0.2308265"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.04605"
                           xFract="0.51690851"
                           y3="2.97597"
                           yFract="0.50501607"
                           z3="2.67182"
                           zFract="0.48434553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30146"
                           xFract="0.72994904"
                           y3="4.43497"
                           yFract="0.75260542"
                           z3="4.22103"
                           zFract="0.76518516"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3;s4;s5s7;s6s8;s7s9s10;s2s5s6s10;s5s7s11s13;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.506">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08255"
                           xFract="0.01400857"
                           y3="0.03266"
                           yFract="0.00554234"
                           z3="5.38766"
                           zFract="0.97667097"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41075"
                           xFract="0.23940141"
                           y3="1.50463"
                           yFract="0.25533266"
                           z3="1.49672"
                           zFract="0.27132428"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10251"
                           xFract="0.01739574"
                           y3="5.73954"
                           yFract="0.9739883"
                           z3="2.81428"
                           zFract="0.51017057"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45368"
                           xFract="0.24668655"
                           y3="1.64392"
                           yFract="0.27896989"
                           z3="4.08191"
                           zFract="0.73996559"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77839"
                           xFract="0.98058106"
                           y3="2.86647"
                           yFract="0.48643415"
                           z3="0.05517"
                           zFract="0.01000118"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52573"
                           xFract="0.25891329"
                           y3="4.39959"
                           yFract="0.7466015"
                           z3="1.28264"
                           zFract="0.23251602"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83493"
                           xFract="0.99017579"
                           y3="3.04673"
                           yFract="0.5170239"
                           z3="2.69928"
                           zFract="0.48932346"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4734"
                           xFract="0.25003299"
                           y3="4.33302"
                           yFract="0.73530471"
                           z3="4.24481"
                           zFract="0.76949598"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.85212"
                           xFract="0.48399898"
                           y3="0.06416"
                           yFract="0.01088782"
                           z3="5.48513"
                           zFract="0.99434026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51768"
                           xFract="0.76664113"
                           y3="1.3752"
                           yFract="0.23336865"
                           z3="1.54599"
                           zFract="0.28025591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83721"
                           xFract="0.48146878"
                           y3="5.83915"
                           yFract="0.99089191"
                           z3="2.78183"
                           zFract="0.50428806"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45187"
                           xFract="0.75547331"
                           y3="1.43993"
                           yFract="0.2443532"
                           z3="4.02414"
                           zFract="0.72949309"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12225"
                           xFract="0.52983949"
                           y3="2.87815"
                           yFract="0.48841622"
                           z3="0.06532"
                           zFract="0.01184116"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35902"
                           xFract="0.73971685"
                           y3="4.5646"
                           yFract="0.77460336"
                           z3="1.26931"
                           zFract="0.23009957"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.03977"
                           xFract="0.5158428"
                           y3="2.97244"
                           yFract="0.50441704"
                           z3="2.67814"
                           zFract="0.48549121"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3007"
                           xFract="0.72982007"
                           y3="4.4424"
                           yFract="0.75386627"
                           z3="4.21848"
                           zFract="0.7647229"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3;s4;s5s7;s6s8;s7s9s10;s2s5s6s10;s5s7s11s13;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.507">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08391"
                           xFract="0.01423936"
                           y3="0.04304"
                           yFract="0.0073038"
                           z3="5.38419"
                           zFract="0.97604193"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40163"
                           xFract="0.23785377"
                           y3="1.50384"
                           yFract="0.2551986"
                           z3="1.50345"
                           zFract="0.27254429"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11681"
                           xFract="0.01982242"
                           y3="5.75216"
                           yFract="0.97612989"
                           z3="2.81505"
                           zFract="0.51031016"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44221"
                           xFract="0.24474011"
                           y3="1.64566"
                           yFract="0.27926516"
                           z3="4.07606"
                           zFract="0.7389051"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77753"
                           xFract="0.98043512"
                           y3="2.86508"
                           yFract="0.48619827"
                           z3="0.06426"
                           zFract="0.011649"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52599"
                           xFract="0.25895741"
                           y3="4.39558"
                           yFract="0.74592101"
                           z3="1.2810"
                           zFract="0.23221872"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83533"
                           xFract="0.99024367"
                           y3="3.04311"
                           yFract="0.5164096"
                           z3="2.69486"
                           zFract="0.4885222"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47735"
                           xFract="0.2507033"
                           y3="4.3281"
                           yFract="0.73446979"
                           z3="4.25383"
                           zFract="0.77113112"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.84926"
                           xFract="0.48351364"
                           y3="0.06265"
                           yFract="0.01063158"
                           z3="5.4795"
                           zFract="0.99331966"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5175"
                           xFract="0.76661059"
                           y3="1.3774"
                           yFract="0.23374199"
                           z3="1.54809"
                           zFract="0.2806366"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83877"
                           xFract="0.48173351"
                           y3="5.83031"
                           yFract="0.98939178"
                           z3="2.78287"
                           zFract="0.50447659"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45649"
                           xFract="0.75625732"
                           y3="1.43777"
                           yFract="0.24398665"
                           z3="4.02391"
                           zFract="0.72945139"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13607"
                           xFract="0.53218472"
                           y3="2.87567"
                           yFract="0.48799537"
                           z3="0.05776"
                           zFract="0.01047069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34971"
                           xFract="0.73813697"
                           y3="4.5630"
                           yFract="0.77433185"
                           z3="1.26595"
                           zFract="0.22949047"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0333"
                           xFract="0.51474486"
                           y3="2.96923"
                           yFract="0.50387231"
                           z3="2.68465"
                           zFract="0.48667134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3007"
                           xFract="0.72982007"
                           y3="4.44996"
                           yFract="0.75514919"
                           z3="4.21538"
                           zFract="0.76416093"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s6s8;s7s9s10;s2s5s6s10;s5s7s11s13;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.508">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08497"
                           xFract="0.01441924"
                           y3="0.05348"
                           yFract="0.00907545"
                           z3="5.38158"
                           zFract="0.97556879"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39298"
                           xFract="0.23638588"
                           y3="1.50303"
                           yFract="0.25506114"
                           z3="1.50927"
                           zFract="0.27359934"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13063"
                           xFract="0.02216765"
                           y3="5.76451"
                           yFract="0.97822566"
                           z3="2.81571"
                           zFract="0.5104298"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43121"
                           xFract="0.24287343"
                           y3="1.64726"
                           yFract="0.27953668"
                           z3="4.07051"
                           zFract="0.737899"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77685"
                           xFract="0.98031973"
                           y3="2.86413"
                           yFract="0.48603705"
                           z3="0.07301"
                           zFract="0.0132352"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52593"
                           xFract="0.25894723"
                           y3="4.39119"
                           yFract="0.74517604"
                           z3="1.27951"
                           zFract="0.23194861"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83554"
                           xFract="0.9902793"
                           y3="3.04038"
                           yFract="0.51594632"
                           z3="2.69091"
                           zFract="0.48780615"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48164"
                           xFract="0.2514313"
                           y3="4.32236"
                           yFract="0.73349573"
                           z3="4.2623"
                           zFract="0.77266655"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.84648"
                           xFract="0.48304188"
                           y3="0.06226"
                           yFract="0.0105654"
                           z3="5.47401"
                           zFract="0.99232443"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51693"
                           xFract="0.76651386"
                           y3="1.37876"
                           yFract="0.23397278"
                           z3="1.5492"
                           zFract="0.28083782"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84033"
                           xFract="0.48199824"
                           y3="5.82192"
                           yFract="0.98796802"
                           z3="2.78404"
                           zFract="0.50468869"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46088"
                           xFract="0.75700229"
                           y3="1.43539"
                           yFract="0.24358277"
                           z3="4.0241"
                           zFract="0.72948583"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14876"
                           xFract="0.53433819"
                           y3="2.87232"
                           yFract="0.48742688"
                           z3="0.05034"
                           zFract="0.0091256"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34123"
                           xFract="0.73669793"
                           y3="4.56165"
                           yFract="0.77410275"
                           z3="1.26328"
                           zFract="0.22900645"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.02667"
                           xFract="0.51361976"
                           y3="2.96633"
                           yFract="0.50338019"
                           z3="2.6913"
                           zFract="0.48787685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30154"
                           xFract="0.72996261"
                           y3="4.4576"
                           yFract="0.75644568"
                           z3="4.21174"
                           zFract="0.76350107"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s6s8;s7s9s10;s2s5s6s10;s5s7s11s13;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.509">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08576"
                           xFract="0.0145533"
                           y3="0.06386"
                           yFract="0.01083691"
                           z3="5.37986"
                           zFract="0.97525699"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38497"
                           xFract="0.2350266"
                           y3="1.5022"
                           yFract="0.25492029"
                           z3="1.51412"
                           zFract="0.27447854"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14386"
                           xFract="0.02441275"
                           y3="5.77639"
                           yFract="0.98024167"
                           z3="2.81627"
                           zFract="0.51053132"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42077"
                           xFract="0.24110179"
                           y3="1.64872"
                           yFract="0.27978444"
                           z3="4.06534"
                           zFract="0.73696179"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77632"
                           xFract="0.98022979"
                           y3="2.86363"
                           yFract="0.4859522"
                           z3="0.08134"
                           zFract="0.01474525"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52556"
                           xFract="0.25888444"
                           y3="4.38645"
                           yFract="0.74437167"
                           z3="1.27816"
                           zFract="0.23170389"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83551"
                           xFract="0.99027421"
                           y3="3.03865"
                           yFract="0.51565274"
                           z3="2.68746"
                           zFract="0.48718074"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48618"
                           xFract="0.25220173"
                           y3="4.31582"
                           yFract="0.7323859"
                           z3="4.2702"
                           zFract="0.77409866"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.84376"
                           xFract="0.48258031"
                           y3="0.06305"
                           yFract="0.01069946"
                           z3="5.4687"
                           zFract="0.99136184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51593"
                           xFract="0.76634416"
                           y3="1.37924"
                           yFract="0.23405423"
                           z3="1.54938"
                           zFract="0.28087045"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84186"
                           xFract="0.48225788"
                           y3="5.81404"
                           yFract="0.9866308"
                           z3="2.7853"
                           zFract="0.5049171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46501"
                           xFract="0.75770314"
                           y3="1.4328"
                           yFract="0.24314325"
                           z3="4.02466"
                           zFract="0.72958735"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16021"
                           xFract="0.53628123"
                           y3="2.8681"
                           yFract="0.48671075"
                           z3="0.04307"
                           zFract="0.0078077"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33366"
                           xFract="0.73541331"
                           y3="4.56058"
                           yFract="0.77392118"
                           z3="1.26133"
                           zFract="0.22865296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.01996"
                           xFract="0.51248109"
                           y3="2.96375"
                           yFract="0.50294236"
                           z3="2.69805"
                           zFract="0.48910048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30326"
                           xFract="0.7302545"
                           y3="4.46528"
                           yFract="0.75774896"
                           z3="4.20757"
                           zFract="0.76274514"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s6s8;s7s9s10;s2s5s6s10;s5s7s11s13;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.510">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0863"
                           xFract="0.01464493"
                           y3="0.07406"
                           yFract="0.01256783"
                           z3="5.37906"
                           zFract="0.97511197"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3777"
                           xFract="0.2337929"
                           y3="1.50139"
                           yFract="0.25478284"
                           z3="1.51793"
                           zFract="0.27516921"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15644"
                           xFract="0.02654755"
                           y3="5.78764"
                           yFract="0.98215077"
                           z3="2.81674"
                           zFract="0.51061652"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41095"
                           xFract="0.23943535"
                           y3="1.6501"
                           yFract="0.28001862"
                           z3="4.06062"
                           zFract="0.73610615"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77593"
                           xFract="0.98016361"
                           y3="2.86359"
                           yFract="0.48594542"
                           z3="0.08919"
                           zFract="0.0161683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52492"
                           xFract="0.25877583"
                           y3="4.38139"
                           yFract="0.743513"
                           z3="1.27695"
                           zFract="0.23148454"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83519"
                           xFract="0.99021991"
                           y3="3.03799"
                           yFract="0.51554074"
                           z3="2.68454"
                           zFract="0.4866514"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49087"
                           xFract="0.25299762"
                           y3="4.30854"
                           yFract="0.7311505"
                           z3="4.27748"
                           zFract="0.77541837"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.84108"
                           xFract="0.48212551"
                           y3="0.06503"
                           yFract="0.01103546"
                           z3="5.46361"
                           zFract="0.99043913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51445"
                           xFract="0.76609301"
                           y3="1.37881"
                           yFract="0.23398126"
                           z3="1.54866"
                           zFract="0.28073993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84331"
                           xFract="0.48250394"
                           y3="5.80676"
                           yFract="0.9853954"
                           z3="2.78664"
                           zFract="0.50516001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46886"
                           xFract="0.75835648"
                           y3="1.43001"
                           yFract="0.2426698"
                           z3="4.02554"
                           zFract="0.72974688"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17038"
                           xFract="0.53800706"
                           y3="2.86302"
                           yFract="0.48584869"
                           z3="0.03597"
                           zFract="0.00652061"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32704"
                           xFract="0.73428991"
                           y3="4.55982"
                           yFract="0.77379221"
                           z3="1.26011"
                           zFract="0.2284318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0132"
                           xFract="0.51133393"
                           y3="2.96148"
                           yFract="0.50255715"
                           z3="2.70487"
                           zFract="0.49033681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30593"
                           xFract="0.73070759"
                           y3="4.47296"
                           yFract="0.75905224"
                           z3="4.2029"
                           zFract="0.76189856"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s5s6s10;s5s7s11s13;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.511">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08661"
                           xFract="0.01469754"
                           y3="0.08396"
                           yFract="0.01424784"
                           z3="5.37919"
                           zFract="0.97513554"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37131"
                           xFract="0.23270853"
                           y3="1.5006"
                           yFract="0.25464878"
                           z3="1.52063"
                           zFract="0.27565867"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16831"
                           xFract="0.02856187"
                           y3="5.7981"
                           yFract="0.98392581"
                           z3="2.81713"
                           zFract="0.51068722"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40183"
                           xFract="0.23788771"
                           y3="1.65141"
                           yFract="0.28024093"
                           z3="4.05639"
                           zFract="0.73533934"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77567"
                           xFract="0.98011949"
                           y3="2.86404"
                           yFract="0.48602178"
                           z3="0.09651"
                           zFract="0.01749526"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52404"
                           xFract="0.2586265"
                           y3="4.37604"
                           yFract="0.74260511"
                           z3="1.27587"
                           zFract="0.23128876"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83455"
                           xFract="0.9901113"
                           y3="3.03846"
                           yFract="0.5156205"
                           z3="2.68217"
                           zFract="0.48622177"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49562"
                           xFract="0.25380368"
                           y3="4.30057"
                           yFract="0.72979801"
                           z3="4.28415"
                           zFract="0.7766275"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.83841"
                           xFract="0.48167242"
                           y3="0.0682"
                           yFract="0.0115734"
                           z3="5.45877"
                           zFract="0.98956174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51247"
                           xFract="0.76575701"
                           y3="1.37746"
                           yFract="0.23375217"
                           z3="1.5471"
                           zFract="0.28045713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84463"
                           xFract="0.48272794"
                           y3="5.80011"
                           yFract="0.9842669"
                           z3="2.78803"
                           zFract="0.50541199"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47244"
                           xFract="0.758964"
                           y3="1.42703"
                           yFract="0.2421641"
                           z3="4.0267"
                           zFract="0.72995716"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17925"
                           xFract="0.53951228"
                           y3="2.8571"
                           yFract="0.48484408"
                           z3="0.02907"
                           zFract="0.00526979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32138"
                           xFract="0.73332942"
                           y3="4.55938"
                           yFract="0.77371754"
                           z3="1.25962"
                           zFract="0.22834297"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.00646"
                           xFract="0.51019017"
                           y3="2.9595"
                           yFract="0.50222115"
                           z3="2.71172"
                           zFract="0.49157857"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30957"
                           xFract="0.73132529"
                           y3="4.4806"
                           yFract="0.76034873"
                           z3="4.19776"
                           zFract="0.76096679"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s5s6s10;s5s7s11s13;s2s4s6s8s10s12s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.512">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08674"
                           xFract="0.0147196"
                           y3="0.09348"
                           yFract="0.01586337"
                           z3="5.38027"
                           zFract="0.97533132"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36588"
                           xFract="0.23178707"
                           y3="1.49988"
                           yFract="0.25452659"
                           z3="1.52218"
                           zFract="0.27593965"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.17942"
                           xFract="0.03044721"
                           y3="5.80765"
                           yFract="0.98554643"
                           z3="2.81748"
                           zFract="0.51075066"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39345"
                           xFract="0.23646564"
                           y3="1.6527"
                           yFract="0.28045984"
                           z3="4.0527"
                           zFract="0.73467042"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77552"
                           xFract="0.98009403"
                           y3="2.86498"
                           yFract="0.4861813"
                           z3="0.10327"
                           zFract="0.01872071"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52297"
                           xFract="0.25844492"
                           y3="4.37045"
                           yFract="0.7416565"
                           z3="1.27491"
                           zFract="0.23111473"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83354"
                           xFract="0.98993991"
                           y3="3.04008"
                           yFract="0.51589541"
                           z3="2.68037"
                           zFract="0.48589547"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50038"
                           xFract="0.25461144"
                           y3="4.29197"
                           yFract="0.72833861"
                           z3="4.29019"
                           zFract="0.77772243"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.83573"
                           xFract="0.48121763"
                           y3="0.07254"
                           yFract="0.01230989"
                           z3="5.4542"
                           zFract="0.98873329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50997"
                           xFract="0.76533276"
                           y3="1.37521"
                           yFract="0.23337035"
                           z3="1.54476"
                           zFract="0.28003294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84577"
                           xFract="0.4829214"
                           y3="5.79414"
                           yFract="0.98325381"
                           z3="2.78944"
                           zFract="0.50566759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47574"
                           xFract="0.759524"
                           y3="1.42389"
                           yFract="0.24163125"
                           z3="4.02806"
                           zFract="0.7302037"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1868"
                           xFract="0.5407935"
                           y3="2.85037"
                           yFract="0.48370201"
                           z3="0.02236"
                           zFract="0.0040534"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31668"
                           xFract="0.73253184"
                           y3="4.55926"
                           yFract="0.77369718"
                           z3="1.25984"
                           zFract="0.22838285"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9998"
                           xFract="0.50905998"
                           y3="2.9578"
                           yFract="0.50193266"
                           z3="2.71857"
                           zFract="0.49282033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3142"
                           xFract="0.73211099"
                           y3="4.48816"
                           yFract="0.76163165"
                           z3="4.1922"
                           zFract="0.75995888"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s5s6s10;s5s7s11s13;s2s4s6s8s10s12s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.513">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0867"
                           xFract="0.01471281"
                           y3="0.10252"
                           yFract="0.01739744"
                           z3="5.38231"
                           zFract="0.97570113"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3615"
                           xFract="0.23104379"
                           y3="1.49926"
                           yFract="0.25442138"
                           z3="1.52257"
                           zFract="0.27601035"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.18973"
                           xFract="0.0321968"
                           y3="5.81617"
                           yFract="0.98699225"
                           z3="2.8178"
                           zFract="0.51080867"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38582"
                           xFract="0.23517084"
                           y3="1.65401"
                           yFract="0.28068214"
                           z3="4.0496"
                           zFract="0.73410846"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77545"
                           xFract="0.98008215"
                           y3="2.86641"
                           yFract="0.48642396"
                           z3="0.10943"
                           zFract="0.01983739"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52174"
                           xFract="0.25823619"
                           y3="4.36465"
                           yFract="0.74067225"
                           z3="1.27406"
                           zFract="0.23096064"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8321"
                           xFract="0.98969554"
                           y3="3.04287"
                           yFract="0.51636887"
                           z3="2.67914"
                           zFract="0.48567249"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50507"
                           xFract="0.25540733"
                           y3="4.2828"
                           yFract="0.72678247"
                           z3="4.29563"
                           zFract="0.77870859"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.83304"
                           xFract="0.48076114"
                           y3="0.07803"
                           yFract="0.01324153"
                           z3="5.44991"
                           zFract="0.9879556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50692"
                           xFract="0.76481518"
                           y3="1.37205"
                           yFract="0.2328341"
                           z3="1.54171"
                           zFract="0.27948003"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.8467"
                           xFract="0.48307922"
                           y3="5.78887"
                           yFract="0.9823595"
                           z3="2.79087"
                           zFract="0.50592682"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47875"
                           xFract="0.76003479"
                           y3="1.42058"
                           yFract="0.24106955"
                           z3="4.02956"
                           zFract="0.73047562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19305"
                           xFract="0.54185411"
                           y3="2.84289"
                           yFract="0.48243267"
                           z3="0.01585"
                           zFract="0.00287328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3129"
                           xFract="0.73189038"
                           y3="4.55946"
                           yFract="0.77373112"
                           z3="1.26073"
                           zFract="0.22854419"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.99326"
                           xFract="0.50795015"
                           y3="2.95636"
                           yFract="0.5016883"
                           z3="2.72539"
                           zFract="0.49405666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31984"
                           xFract="0.73306809"
                           y3="4.49563"
                           yFract="0.76289929"
                           z3="4.18627"
                           zFract="0.75888389"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s5s6s10;s5s7s11s13;s2s4s6s8s10s12s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.514">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08655"
                           xFract="0.01468736"
                           y3="0.11099"
                           yFract="0.01883478"
                           z3="5.38529"
                           zFract="0.97624134"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35824"
                           xFract="0.23049057"
                           y3="1.4988"
                           yFract="0.25434332"
                           z3="1.52176"
                           zFract="0.27586351"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.19922"
                           xFract="0.03380723"
                           y3="5.82357"
                           yFract="0.98824802"
                           z3="2.81811"
                           zFract="0.51086487"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37897"
                           xFract="0.23400841"
                           y3="1.65537"
                           yFract="0.28091293"
                           z3="4.04709"
                           zFract="0.73365344"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77544"
                           xFract="0.98008046"
                           y3="2.86834"
                           yFract="0.48675148"
                           z3="0.11497"
                           zFract="0.02084168"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5204"
                           xFract="0.2580088"
                           y3="4.35868"
                           yFract="0.73965916"
                           z3="1.27331"
                           zFract="0.23082468"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83021"
                           xFract="0.98937481"
                           y3="3.04681"
                           yFract="0.51703748"
                           z3="2.67848"
                           zFract="0.48555285"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50966"
                           xFract="0.25618624"
                           y3="4.27313"
                           yFract="0.7251415"
                           z3="4.30047"
                           zFract="0.77958598"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.8303"
                           xFract="0.48029617"
                           y3="0.08462"
                           yFract="0.01435984"
                           z3="5.44591"
                           zFract="0.98723049"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50332"
                           xFract="0.76420427"
                           y3="1.36802"
                           yFract="0.23215022"
                           z3="1.53801"
                           zFract="0.2788093"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84735"
                           xFract="0.48318952"
                           y3="5.78432"
                           yFract="0.98158737"
                           z3="2.7923"
                           zFract="0.50618605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48149"
                           xFract="0.76049976"
                           y3="1.41712"
                           yFract="0.24048239"
                           z3="4.03114"
                           zFract="0.73076204"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1980"
                           xFract="0.54269411"
                           y3="2.8347"
                           yFract="0.48104284"
                           z3="0.00953"
                           zFract="0.00172759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31003"
                           xFract="0.73140335"
                           y3="4.55997"
                           yFract="0.77381766"
                           z3="1.26226"
                           zFract="0.22882155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9869"
                           xFract="0.50687087"
                           y3="2.95517"
                           yFract="0.50148636"
                           z3="2.73216"
                           zFract="0.49528392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3265"
                           xFract="0.73419828"
                           y3="4.50299"
                           yFract="0.76414827"
                           z3="4.18003"
                           zFract="0.75775271"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s5s6s10;s5s7s11s13;s2s4s6s8s10s12s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.515">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08631"
                           xFract="0.01464663"
                           y3="0.11881"
                           yFract="0.02016182"
                           z3="5.38923"
                           zFract="0.97695558"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35616"
                           xFract="0.2301376"
                           y3="1.49854"
                           yFract="0.2542992"
                           z3="1.51975"
                           zFract="0.27549914"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.20787"
                           xFract="0.03527512"
                           y3="5.82973"
                           yFract="0.98929336"
                           z3="2.81842"
                           zFract="0.51092107"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37291"
                           xFract="0.23298004"
                           y3="1.65681"
                           yFract="0.2811573"
                           z3="4.04522"
                           zFract="0.73331445"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77546"
                           xFract="0.98008385"
                           y3="2.87077"
                           yFract="0.48716385"
                           z3="0.11987"
                           zFract="0.02172994"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51898"
                           xFract="0.25776783"
                           y3="4.35258"
                           yFract="0.738624"
                           z3="1.27265"
                           zFract="0.23070504"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82782"
                           xFract="0.98896924"
                           y3="3.05188"
                           yFract="0.51789785"
                           z3="2.67838"
                           zFract="0.48553472"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5141"
                           xFract="0.2569397"
                           y3="4.26302"
                           yFract="0.72342585"
                           z3="4.30473"
                           zFract="0.78035823"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.82751"
                           xFract="0.47982271"
                           y3="0.09225"
                           yFract="0.01565464"
                           z3="5.4422"
                           zFract="0.98655794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49916"
                           xFract="0.76349833"
                           y3="1.36312"
                           yFract="0.2313187"
                           z3="1.53375"
                           zFract="0.27803705"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84767"
                           xFract="0.48324382"
                           y3="5.78052"
                           yFract="0.98094252"
                           z3="2.79371"
                           zFract="0.50644166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48397"
                           xFract="0.76092062"
                           y3="1.41353"
                           yFract="0.23987317"
                           z3="4.03272"
                           zFract="0.73104846"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20169"
                           xFract="0.5433203"
                           y3="2.82586"
                           yFract="0.47954271"
                           z3="0.00341"
                           zFract="0.00061816"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30801"
                           xFract="0.73106056"
                           y3="4.56077"
                           yFract="0.77395342"
                           z3="1.26437"
                           zFract="0.22920405"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98076"
                           xFract="0.50582893"
                           y3="2.9542"
                           yFract="0.50132175"
                           z3="2.73887"
                           zFract="0.4965003"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33418"
                           xFract="0.73550156"
                           y3="4.51021"
                           yFract="0.76537349"
                           z3="4.17353"
                           zFract="0.75657439"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s5s6s10;s5s7s11s13;s2s4s6s8s10s12s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.516">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08602"
                           xFract="0.01459742"
                           y3="0.12589"
                           yFract="0.02136328"
                           z3="5.39412"
                           zFract="0.97784203"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35531"
                           xFract="0.22999336"
                           y3="1.49854"
                           yFract="0.2542992"
                           z3="1.51654"
                           zFract="0.27491724"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.21566"
                           xFract="0.03659706"
                           y3="5.83458"
                           yFract="0.99011639"
                           z3="2.81876"
                           zFract="0.5109827"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36764"
                           xFract="0.23208573"
                           y3="1.65836"
                           yFract="0.28142033"
                           z3="4.0440"
                           zFract="0.73309329"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77546"
                           xFract="0.98008385"
                           y3="2.8737"
                           yFract="0.48766106"
                           z3="0.1241"
                           zFract="0.02249676"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51755"
                           xFract="0.25752516"
                           y3="4.34638"
                           yFract="0.73757187"
                           z3="1.27209"
                           zFract="0.23060352"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82491"
                           xFract="0.98847541"
                           y3="3.05804"
                           yFract="0.51894319"
                           z3="2.67881"
                           zFract="0.48561267"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51837"
                           xFract="0.25766431"
                           y3="4.25255"
                           yFract="0.72164911"
                           z3="4.30844"
                           zFract="0.78103078"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.82465"
                           xFract="0.47933738"
                           y3="0.10087"
                           yFract="0.01711743"
                           z3="5.43879"
                           zFract="0.98593978"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49443"
                           xFract="0.76269566"
                           y3="1.35739"
                           yFract="0.23034633"
                           z3="1.52898"
                           zFract="0.27717235"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84761"
                           xFract="0.48323364"
                           y3="5.77748"
                           yFract="0.98042664"
                           z3="2.7951"
                           zFract="0.50669363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4862"
                           xFract="0.76129904"
                           y3="1.4098"
                           yFract="0.2392402"
                           z3="4.03423"
                           zFract="0.73132219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20414"
                           xFract="0.54373606"
                           y3="2.81646"
                           yFract="0.47794755"
                           z3="5.51384"
                           zFract="0.99954479"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30683"
                           xFract="0.73086032"
                           y3="4.56184"
                           yFract="0.774135"
                           z3="1.26703"
                           zFract="0.22968625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97492"
                           xFract="0.50483789"
                           y3="2.95343"
                           yFract="0.50119108"
                           z3="2.74547"
                           zFract="0.49769675"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34288"
                           xFract="0.73697793"
                           y3="4.51728"
                           yFract="0.76657326"
                           z3="4.16686"
                           zFract="0.75536526"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s4s8s12;s5s7s11;s2s4s6s8s10s12s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.517">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08572"
                           xFract="0.01454651"
                           y3="0.13216"
                           yFract="0.02242728"
                           z3="5.39995"
                           zFract="0.97889889"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35572"
                           xFract="0.23006293"
                           y3="1.49888"
                           yFract="0.2543569"
                           z3="1.51214"
                           zFract="0.27411961"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.22258"
                           xFract="0.03777137"
                           y3="5.83805"
                           yFract="0.99070525"
                           z3="2.81911"
                           zFract="0.51104615"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36315"
                           xFract="0.23132379"
                           y3="1.66005"
                           yFract="0.28170712"
                           z3="4.04343"
                           zFract="0.73298996"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77539"
                           xFract="0.98007197"
                           y3="2.87711"
                           yFract="0.48823973"
                           z3="0.12767"
                           zFract="0.02314392"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51615"
                           xFract="0.25728758"
                           y3="4.34011"
                           yFract="0.73650787"
                           z3="1.27161"
                           zFract="0.23051651"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82143"
                           xFract="0.98788487"
                           y3="3.06523"
                           yFract="0.52016332"
                           z3="2.67977"
                           zFract="0.4857867"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52243"
                           xFract="0.25835328"
                           y3="4.24179"
                           yFract="0.71982316"
                           z3="4.31163"
                           zFract="0.78160906"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.82171"
                           xFract="0.47883846"
                           y3="0.1104"
                           yFract="0.01873466"
                           z3="5.43567"
                           zFract="0.98537419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48916"
                           xFract="0.76180135"
                           y3="1.35086"
                           yFract="0.2292382"
                           z3="1.52378"
                           zFract="0.2762297"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84714"
                           xFract="0.48315388"
                           y3="5.77521"
                           yFract="0.98004143"
                           z3="2.79646"
                           zFract="0.50694017"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48821"
                           xFract="0.76164014"
                           y3="1.40595"
                           yFract="0.23858686"
                           z3="4.0356"
                           zFract="0.73157055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20538"
                           xFract="0.54394649"
                           y3="2.80657"
                           yFract="0.47626924"
                           z3="5.50813"
                           zFract="0.99850968"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30641"
                           xFract="0.73078904"
                           y3="4.56317"
                           yFract="0.7743607"
                           z3="1.27017"
                           zFract="0.23025547"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96943"
                           xFract="0.50390625"
                           y3="2.95284"
                           yFract="0.50109096"
                           z3="2.75196"
                           zFract="0.49887325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35256"
                           xFract="0.73862061"
                           y3="4.52419"
                           yFract="0.76774587"
                           z3="4.16007"
                           zFract="0.75413437"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s4s8s12;s5s7s11;s2s4s6s8s10s12s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.518">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08545"
                           xFract="0.01450069"
                           y3="0.13754"
                           yFract="0.02334026"
                           z3="5.40672"
                           zFract="0.98012615"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35742"
                           xFract="0.23035142"
                           y3="1.49961"
                           yFract="0.25448078"
                           z3="1.5066"
                           zFract="0.27311532"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.22864"
                           xFract="0.03879974"
                           y3="5.84009"
                           yFract="0.99105143"
                           z3="2.81948"
                           zFract="0.51111322"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35941"
                           xFract="0.23068912"
                           y3="1.66189"
                           yFract="0.28201936"
                           z3="4.04352"
                           zFract="0.73300628"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7752"
                           xFract="0.98003973"
                           y3="2.8810"
                           yFract="0.48889986"
                           z3="0.13056"
                           zFract="0.02366782"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51483"
                           xFract="0.25706358"
                           y3="4.33383"
                           yFract="0.73544216"
                           z3="1.27121"
                           zFract="0.230444"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.81738"
                           xFract="0.98719759"
                           y3="3.07337"
                           yFract="0.52154466"
                           z3="2.68122"
                           zFract="0.48604955"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52627"
                           xFract="0.25900492"
                           y3="4.23084"
                           yFract="0.71796497"
                           z3="4.31433"
                           zFract="0.78209851"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.81867"
                           xFract="0.47832258"
                           y3="0.12075"
                           yFract="0.02049103"
                           z3="5.43284"
                           zFract="0.98486117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48334"
                           xFract="0.76081371"
                           y3="1.34358"
                           yFract="0.2280028"
                           z3="1.5182"
                           zFract="0.27521816"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84619"
                           xFract="0.48299267"
                           y3="5.77372"
                           yFract="0.97978858"
                           z3="2.7978"
                           zFract="0.50718309"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49002"
                           xFract="0.76194729"
                           y3="1.40199"
                           yFract="0.23791486"
                           z3="4.03676"
                           zFract="0.73178083"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20545"
                           xFract="0.54395836"
                           y3="2.79629"
                           yFract="0.47452474"
                           z3="5.50264"
                           zFract="0.99751446"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30673"
                           xFract="0.73084335"
                           y3="4.56474"
                           yFract="0.77462712"
                           z3="1.27375"
                           zFract="0.23090445"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96437"
                           xFract="0.50304758"
                           y3="2.95243"
                           yFract="0.50102138"
                           z3="2.75829"
                           zFract="0.50002075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3632"
                           xFract="0.74042619"
                           y3="4.53092"
                           yFract="0.76888794"
                           z3="4.15324"
                           zFract="0.75289624"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s4s8s12;s5s7s11;s2s4s6s8s10s12s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.519">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08524"
                           xFract="0.01446506"
                           y3="0.14195"
                           yFract="0.02408863"
                           z3="5.41443"
                           zFract="0.98152382"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36042"
                           xFract="0.23086052"
                           y3="1.5008"
                           yFract="0.25468272"
                           z3="1.49995"
                           zFract="0.27190981"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.23384"
                           xFract="0.03968217"
                           y3="5.84068"
                           yFract="0.99115155"
                           z3="2.81986"
                           zFract="0.51118211"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3564"
                           xFract="0.23017833"
                           y3="1.66388"
                           yFract="0.28235706"
                           z3="4.04426"
                           zFract="0.73314042"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77483"
                           xFract="0.97997694"
                           y3="2.88535"
                           yFract="0.48963804"
                           z3="0.13276"
                           zFract="0.02406663"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51365"
                           xFract="0.25686334"
                           y3="4.32756"
                           yFract="0.73437816"
                           z3="1.27087"
                           zFract="0.23038236"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.81274"
                           xFract="0.98641019"
                           y3="3.08236"
                           yFract="0.52307024"
                           z3="2.68314"
                           zFract="0.48639761"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52987"
                           xFract="0.25961584"
                           y3="4.2198"
                           yFract="0.7160915"
                           z3="4.31656"
                           zFract="0.78250276"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.81553"
                           xFract="0.47778973"
                           y3="0.13181"
                           yFract="0.02236789"
                           z3="5.4303"
                           zFract="0.98440072"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47701"
                           xFract="0.75973952"
                           y3="1.33559"
                           yFract="0.22664691"
                           z3="1.51233"
                           zFract="0.27415405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84472"
                           xFract="0.48274322"
                           y3="5.77302"
                           yFract="0.97966979"
                           z3="2.7991"
                           zFract="0.50741875"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49167"
                           xFract="0.76222729"
                           y3="1.39791"
                           yFract="0.23722249"
                           z3="4.03764"
                           zFract="0.73194036"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20438"
                           xFract="0.54377679"
                           y3="2.78572"
                           yFract="0.47273103"
                           z3="5.49738"
                           zFract="0.99656093"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30772"
                           xFract="0.73101135"
                           y3="4.56652"
                           yFract="0.77492918"
                           z3="1.2777"
                           zFract="0.2316205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95981"
                           xFract="0.50227375"
                           y3="2.95216"
                           yFract="0.50097557"
                           z3="2.76444"
                           zFract="0.50113561"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37477"
                           xFract="0.7423896"
                           y3="4.53748"
                           yFract="0.77000115"
                           z3="4.14645"
                           zFract="0.75166535"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.520">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08512"
                           xFract="0.01444469"
                           y3="0.14532"
                           yFract="0.02466051"
                           z3="5.42303"
                           zFract="0.98308282"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3647"
                           xFract="0.23158682"
                           y3="1.50251"
                           yFract="0.2549729"
                           z3="1.49227"
                           zFract="0.27051759"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.23819"
                           xFract="0.04042036"
                           y3="5.8398"
                           yFract="0.99100222"
                           z3="2.82022"
                           zFract="0.51124737"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35406"
                           xFract="0.22978124"
                           y3="1.66601"
                           yFract="0.28271852"
                           z3="4.04564"
                           zFract="0.73339059"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7742"
                           xFract="0.97987003"
                           y3="2.89012"
                           yFract="0.4904475"
                           z3="0.13427"
                           zFract="0.02434037"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51267"
                           xFract="0.25669703"
                           y3="4.32135"
                           yFract="0.73332433"
                           z3="1.2706"
                           zFract="0.23033342"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.80752"
                           xFract="0.98552437"
                           y3="3.09209"
                           yFract="0.5247214"
                           z3="2.68548"
                           zFract="0.4868218"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5332"
                           xFract="0.26018093"
                           y3="4.20877"
                           yFract="0.71421973"
                           z3="4.31835"
                           zFract="0.78282725"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.81228"
                           xFract="0.47723821"
                           y3="0.14348"
                           yFract="0.02434827"
                           z3="5.42803"
                           zFract="0.98398921"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47019"
                           xFract="0.75858218"
                           y3="1.32696"
                           yFract="0.22518242"
                           z3="1.50623"
                           zFract="0.27304825"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84269"
                           xFract="0.48239873"
                           y3="5.77311"
                           yFract="0.97968506"
                           z3="2.80039"
                           zFract="0.5076526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49319"
                           xFract="0.76248523"
                           y3="1.39372"
                           yFract="0.23651146"
                           z3="4.03816"
                           zFract="0.73203462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20221"
                           xFract="0.54340854"
                           y3="2.77498"
                           yFract="0.47090848"
                           z3="5.49239"
                           zFract="0.99565635"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30932"
                           xFract="0.73128287"
                           y3="4.56849"
                           yFract="0.77526349"
                           z3="1.28197"
                           zFract="0.23239456"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95585"
                           xFract="0.50160175"
                           y3="2.95203"
                           yFract="0.5009535"
                           z3="2.77035"
                           zFract="0.50220697"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38719"
                           xFract="0.74449725"
                           y3="4.54384"
                           yFract="0.77108043"
                           z3="4.13978"
                           zFract="0.75045622"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.521">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08515"
                           xFract="0.01444978"
                           y3="0.14757"
                           yFract="0.02504233"
                           z3="5.43249"
                           zFract="0.98479772"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37023"
                           xFract="0.23252525"
                           y3="1.50481"
                           yFract="0.25536321"
                           z3="1.48365"
                           zFract="0.26895496"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24172"
                           xFract="0.04101939"
                           y3="5.83748"
                           yFract="0.99060852"
                           z3="2.82053"
                           zFract="0.51130357"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35233"
                           xFract="0.22948766"
                           y3="1.66828"
                           yFract="0.28310373"
                           z3="4.04762"
                           zFract="0.73374952"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77326"
                           xFract="0.97971051"
                           y3="2.89529"
                           yFract="0.49132484"
                           z3="0.13507"
                           zFract="0.02448539"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51196"
                           xFract="0.25657655"
                           y3="4.31523"
                           yFract="0.73228578"
                           z3="1.27038"
                           zFract="0.23029354"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.80172"
                           xFract="0.98454012"
                           y3="3.10244"
                           yFract="0.52647778"
                           z3="2.68821"
                           zFract="0.4873167"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53626"
                           xFract="0.26070021"
                           y3="4.19789"
                           yFract="0.71237342"
                           z3="4.31974"
                           zFract="0.78307923"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.80893"
                           xFract="0.47666972"
                           y3="0.15559"
                           yFract="0.02640331"
                           z3="5.42603"
                           zFract="0.98362666"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46293"
                           xFract="0.75735017"
                           y3="1.31776"
                           yFract="0.2236212"
                           z3="1.49999"
                           zFract="0.27191706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84005"
                           xFract="0.48195073"
                           y3="5.77398"
                           yFract="0.9798327"
                           z3="2.80166"
                           zFract="0.50788283"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49464"
                           xFract="0.76273129"
                           y3="1.38942"
                           yFract="0.23578176"
                           z3="4.03828"
                           zFract="0.73205637"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19899"
                           xFract="0.54286212"
                           y3="2.76416"
                           yFract="0.46907235"
                           z3="5.48768"
                           zFract="0.99480252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31147"
                           xFract="0.73164772"
                           y3="4.57064"
                           yFract="0.77562834"
                           z3="1.28649"
                           zFract="0.23321394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95256"
                           xFract="0.50104344"
                           y3="2.95203"
                           yFract="0.5009535"
                           z3="2.7760"
                           zFract="0.5032312"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40039"
                           xFract="0.74673726"
                           y3="4.55002"
                           yFract="0.77212917"
                           z3="4.13333"
                           zFract="0.74928697"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.522">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08534"
                           xFract="0.01448202"
                           y3="0.14864"
                           yFract="0.02522391"
                           z3="5.44278"
                           zFract="0.98666308"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37699"
                           xFract="0.23367241"
                           y3="1.50776"
                           yFract="0.25586381"
                           z3="1.47421"
                           zFract="0.26724368"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24446"
                           xFract="0.04148437"
                           y3="5.83377"
                           yFract="0.98997894"
                           z3="2.82076"
                           zFract="0.51134526"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35116"
                           xFract="0.22928911"
                           y3="1.67063"
                           yFract="0.28350252"
                           z3="4.05016"
                           zFract="0.73420997"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77192"
                           xFract="0.97948312"
                           y3="2.90081"
                           yFract="0.49226157"
                           z3="0.13516"
                           zFract="0.0245017"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51158"
                           xFract="0.25651206"
                           y3="4.30924"
                           yFract="0.73126929"
                           z3="1.27024"
                           zFract="0.23026816"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.79539"
                           xFract="0.98346593"
                           y3="3.11324"
                           yFract="0.52831051"
                           z3="2.69128"
                           zFract="0.48787322"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53903"
                           xFract="0.26117027"
                           y3="4.18729"
                           yFract="0.71057462"
                           z3="4.32075"
                           zFract="0.78326232"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.80547"
                           xFract="0.47608257"
                           y3="0.16801"
                           yFract="0.02851096"
                           z3="5.42426"
                           zFract="0.98330579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45528"
                           xFract="0.75605198"
                           y3="1.30807"
                           yFract="0.22197683"
                           z3="1.4937"
                           zFract="0.27077682"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83678"
                           xFract="0.48139581"
                           y3="5.77561"
                           yFract="0.9801093"
                           z3="2.80293"
                           zFract="0.50811305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49605"
                           xFract="0.76297057"
                           y3="1.38503"
                           yFract="0.23503678"
                           z3="4.03794"
                           zFract="0.73199474"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19478"
                           xFract="0.54214769"
                           y3="2.75341"
                           yFract="0.46724809"
                           z3="5.48328"
                           zFract="0.99400489"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31409"
                           xFract="0.73209232"
                           y3="4.57294"
                           yFract="0.77601864"
                           z3="1.2912"
                           zFract="0.23406777"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95003"
                           xFract="0.50061411"
                           y3="2.95213"
                           yFract="0.50097047"
                           z3="2.78132"
                           zFract="0.50419561"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41424"
                           xFract="0.74908758"
                           y3="4.55601"
                           yFract="0.77314566"
                           z3="4.12718"
                           zFract="0.7481721"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.523">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08572"
                           xFract="0.01454651"
                           y3="0.14849"
                           yFract="0.02519845"
                           z3="5.45383"
                           zFract="0.98866622"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3849"
                           xFract="0.23501472"
                           y3="1.51139"
                           yFract="0.25647982"
                           z3="1.46409"
                           zFract="0.26540914"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24649"
                           xFract="0.04182885"
                           y3="5.82874"
                           yFract="0.98912536"
                           z3="2.82085"
                           zFract="0.51136158"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35044"
                           xFract="0.22916693"
                           y3="1.67304"
                           yFract="0.2839115"
                           z3="4.05321"
                           zFract="0.73476287"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77011"
                           xFract="0.97917597"
                           y3="2.90663"
                           yFract="0.49324922"
                           z3="0.13456"
                           zFract="0.02439294"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51159"
                           xFract="0.25651376"
                           y3="4.30344"
                           yFract="0.73028504"
                           z3="1.27015"
                           zFract="0.23025184"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.78855"
                           xFract="0.9823052"
                           y3="3.12432"
                           yFract="0.53019077"
                           z3="2.69463"
                           zFract="0.48848051"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5415"
                           xFract="0.26158942"
                           y3="4.17711"
                           yFract="0.7088471"
                           z3="4.3214"
                           zFract="0.78338016"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.80192"
                           xFract="0.47548014"
                           y3="0.18053"
                           yFract="0.03063557"
                           z3="5.42272"
                           zFract="0.98302662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44729"
                           xFract="0.75469609"
                           y3="1.2980"
                           yFract="0.22026797"
                           z3="1.48744"
                           zFract="0.26964201"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83285"
                           xFract="0.4807289"
                           y3="5.7780"
                           yFract="0.98051488"
                           z3="2.80421"
                           zFract="0.50834509"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49749"
                           xFract="0.76321493"
                           y3="1.38054"
                           yFract="0.23427484"
                           z3="4.03708"
                           zFract="0.73183884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18963"
                           xFract="0.54127374"
                           y3="2.74284"
                           yFract="0.46545439"
                           z3="5.47924"
                           zFract="0.99327252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31711"
                           xFract="0.73260481"
                           y3="4.57538"
                           yFract="0.77643271"
                           z3="1.29604"
                           zFract="0.23494516"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94837"
                           xFract="0.50033241"
                           y3="2.95232"
                           yFract="0.50100272"
                           z3="2.78626"
                           zFract="0.50509113"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42861"
                           xFract="0.75152614"
                           y3="4.56182"
                           yFract="0.7741316"
                           z3="4.12144"
                           zFract="0.74713156"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.524">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08634"
                           xFract="0.01465172"
                           y3="0.14706"
                           yFract="0.02495578"
                           z3="5.46556"
                           zFract="0.99079262"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39388"
                           xFract="0.23653861"
                           y3="1.51575"
                           yFract="0.2572197"
                           z3="1.45343"
                           zFract="0.2634767"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24785"
                           xFract="0.04205964"
                           y3="5.82249"
                           yFract="0.98806475"
                           z3="2.82077"
                           zFract="0.51134707"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35008"
                           xFract="0.22910584"
                           y3="1.67545"
                           yFract="0.28432047"
                           z3="4.0567"
                           zFract="0.73539554"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76775"
                           xFract="0.97877548"
                           y3="2.91267"
                           yFract="0.49427419"
                           z3="0.13327"
                           zFract="0.02415909"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51207"
                           xFract="0.25659521"
                           y3="4.29785"
                           yFract="0.72933643"
                           z3="1.27012"
                           zFract="0.2302464"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.78128"
                           xFract="0.98107149"
                           y3="3.1355"
                           yFract="0.53208799"
                           z3="2.69821"
                           zFract="0.48912949"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54365"
                           xFract="0.26195427"
                           y3="4.16753"
                           yFract="0.70722139"
                           z3="4.32174"
                           zFract="0.78344179"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.79829"
                           xFract="0.47486414"
                           y3="0.19296"
                           yFract="0.03274492"
                           z3="5.42135"
                           zFract="0.98277827"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43904"
                           xFract="0.75329609"
                           y3="1.28765"
                           yFract="0.21851159"
                           z3="1.4813"
                           zFract="0.26852895"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.82826"
                           xFract="0.47994999"
                           y3="5.78109"
                           yFract="0.98103925"
                           z3="2.80553"
                           zFract="0.50858438"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49901"
                           xFract="0.76347287"
                           y3="1.37596"
                           yFract="0.23349762"
                           z3="4.03568"
                           zFract="0.73158505"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18364"
                           xFract="0.54025725"
                           y3="2.73262"
                           yFract="0.46372007"
                           z3="5.4756"
                           zFract="0.99261267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32043"
                           xFract="0.73316821"
                           y3="4.57794"
                           yFract="0.77686713"
                           z3="1.30094"
                           zFract="0.23583343"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94766"
                           xFract="0.50021192"
                           y3="2.95261"
                           yFract="0.50105193"
                           z3="2.79076"
                           zFract="0.50590688"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.44334"
                           xFract="0.75402579"
                           y3="4.56746"
                           yFract="0.7750887"
                           z3="4.1162"
                           zFract="0.74618165"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.525">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08721"
                           xFract="0.01479936"
                           y3="0.14434"
                           yFract="0.02449421"
                           z3="5.47788"
                           zFract="0.99302598"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40381"
                           xFract="0.23822371"
                           y3="1.52086"
                           yFract="0.25808686"
                           z3="1.44243"
                           zFract="0.26148263"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24865"
                           xFract="0.0421954"
                           y3="5.81516"
                           yFract="0.98682086"
                           z3="2.82044"
                           zFract="0.51128725"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34996"
                           xFract="0.22908547"
                           y3="1.6778"
                           yFract="0.28471926"
                           z3="4.06056"
                           zFract="0.73609528"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7648"
                           xFract="0.97827487"
                           y3="2.91887"
                           yFract="0.49532632"
                           z3="0.13131"
                           zFract="0.02380378"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51305"
                           xFract="0.25676152"
                           y3="4.29253"
                           yFract="0.72843364"
                           z3="1.27015"
                           zFract="0.23025184"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77364"
                           xFract="0.979775"
                           y3="3.14656"
                           yFract="0.53396485"
                           z3="2.70193"
                           zFract="0.48980385"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54548"
                           xFract="0.26226482"
                           y3="4.1587"
                           yFract="0.70572296"
                           z3="4.32177"
                           zFract="0.78344723"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.79461"
                           xFract="0.47423965"
                           y3="0.20506"
                           yFract="0.03479827"
                           z3="5.42013"
                           zFract="0.98255711"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43061"
                           xFract="0.75186553"
                           y3="1.27714"
                           yFract="0.21672807"
                           z3="1.47537"
                           zFract="0.26745397"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.82302"
                           xFract="0.47906077"
                           y3="5.78485"
                           yFract="0.98167731"
                           z3="2.8069"
                           zFract="0.50883273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50066"
                           xFract="0.76375288"
                           y3="1.37132"
                           yFract="0.23271022"
                           z3="4.03372"
                           zFract="0.73122974"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17691"
                           xFract="0.53911518"
                           y3="2.72289"
                           yFract="0.46206891"
                           z3="5.47238"
                           zFract="0.99202895"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32397"
                           xFract="0.73376894"
                           y3="4.5806"
                           yFract="0.77731853"
                           z3="1.30584"
                           zFract="0.2367217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94798"
                           xFract="0.50026623"
                           y3="2.95296"
                           yFract="0.50111132"
                           z3="2.79476"
                           zFract="0.506632"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45823"
                           xFract="0.75655259"
                           y3="4.57294"
                           yFract="0.77601864"
                           z3="4.1116"
                           zFract="0.74534777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.526">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08837"
                           xFract="0.01499621"
                           y3="0.14033"
                           yFract="0.02381372"
                           z3="5.49069"
                           zFract="0.99534817"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41456"
                           xFract="0.24004796"
                           y3="1.52676"
                           yFract="0.25908808"
                           z3="1.43125"
                           zFract="0.25945593"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24897"
                           xFract="0.0422497"
                           y3="5.8069"
                           yFract="0.98541915"
                           z3="2.81981"
                           zFract="0.51117305"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34997"
                           xFract="0.22908717"
                           y3="1.68002"
                           yFract="0.28509599"
                           z3="4.06468"
                           zFract="0.73684215"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76118"
                           xFract="0.97766056"
                           y3="2.92515"
                           yFract="0.49639202"
                           z3="0.12871"
                           zFract="0.02333245"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51458"
                           xFract="0.25702115"
                           y3="4.28751"
                           yFract="0.72758175"
                           z3="1.27024"
                           zFract="0.23026816"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76574"
                           xFract="0.97843439"
                           y3="3.15729"
                           yFract="0.53578571"
                           z3="2.7057"
                           zFract="0.49048727"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54696"
                           xFract="0.26251597"
                           y3="4.15077"
                           yFract="0.70437725"
                           z3="4.32152"
                           zFract="0.78340191"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.79091"
                           xFract="0.47361177"
                           y3="0.21662"
                           yFract="0.03675997"
                           z3="5.41901"
                           zFract="0.98235407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42207"
                           xFract="0.75041631"
                           y3="1.2666"
                           yFract="0.21493945"
                           z3="1.46975"
                           zFract="0.26643518"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.81713"
                           xFract="0.47806125"
                           y3="5.78922"
                           yFract="0.98241889"
                           z3="2.80835"
                           zFract="0.50909559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50249"
                           xFract="0.76406342"
                           y3="1.36661"
                           yFract="0.23191095"
                           z3="4.03118"
                           zFract="0.73076929"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16955"
                           xFract="0.53786621"
                           y3="2.71381"
                           yFract="0.46052805"
                           z3="5.46962"
                           zFract="0.99152862"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3276"
                           xFract="0.73438494"
                           y3="4.58334"
                           yFract="0.7777835"
                           z3="1.31067"
                           zFract="0.23759728"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94943"
                           xFract="0.50051229"
                           y3="2.95336"
                           yFract="0.5011792"
                           z3="2.79821"
                           zFract="0.50725741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47306"
                           xFract="0.75906921"
                           y3="4.57828"
                           yFract="0.77692483"
                           z3="4.10774"
                           zFract="0.74464803"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.527">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08985"
                           xFract="0.01524736"
                           y3="0.13503"
                           yFract="0.02291432"
                           z3="5.50389"
                           zFract="0.99774106"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42597"
                           xFract="0.24198422"
                           y3="1.53346"
                           yFract="0.26022505"
                           z3="1.4201"
                           zFract="0.25743466"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24892"
                           xFract="0.04224122"
                           y3="5.79789"
                           yFract="0.98389018"
                           z3="2.81882"
                           zFract="0.51099358"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34998"
                           xFract="0.22908887"
                           y3="1.68205"
                           yFract="0.28544047"
                           z3="4.06898"
                           zFract="0.73762165"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75686"
                           xFract="0.97692747"
                           y3="2.93143"
                           yFract="0.49745773"
                           z3="0.12551"
                           zFract="0.02275236"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51672"
                           xFract="0.25738431"
                           y3="4.28281"
                           yFract="0.72678417"
                           z3="1.2704"
                           zFract="0.23029716"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75769"
                           xFract="0.97706832"
                           y3="3.16746"
                           yFract="0.53751154"
                           z3="2.70945"
                           zFract="0.49116707"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54809"
                           xFract="0.26270773"
                           y3="4.1439"
                           yFract="0.70321143"
                           z3="4.32102"
                           zFract="0.78331127"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.78722"
                           xFract="0.47298558"
                           y3="0.22736"
                           yFract="0.03858253"
                           z3="5.41795"
                           zFract="0.98216192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41351"
                           xFract="0.7489637"
                           y3="1.25616"
                           yFract="0.2131678"
                           z3="1.4645"
                           zFract="0.26548346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.81062"
                           xFract="0.47695651"
                           y3="5.79415"
                           yFract="0.98325551"
                           z3="2.8099"
                           zFract="0.50937657"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50457"
                           xFract="0.76441639"
                           y3="1.36188"
                           yFract="0.23110827"
                           z3="4.02808"
                           zFract="0.73020733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1617"
                           xFract="0.53653408"
                           y3="2.70553"
                           yFract="0.45912295"
                           z3="5.46734"
                           zFract="0.9911153"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33123"
                           xFract="0.73500095"
                           y3="4.58615"
                           yFract="0.77826035"
                           z3="1.31538"
                           zFract="0.2384511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95206"
                           xFract="0.5009586"
                           y3="2.95382"
                           yFract="0.50125726"
                           z3="2.80107"
                           zFract="0.50777587"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48759"
                           xFract="0.76153492"
                           y3="4.5835"
                           yFract="0.77781066"
                           z3="4.10475"
                           zFract="0.74410601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s13s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.528">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09167"
                           xFract="0.01555621"
                           y3="0.1285"
                           yFract="0.02180619"
                           z3="0.00102"
                           zFract="0.0001849"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43787"
                           xFract="0.24400362"
                           y3="1.54096"
                           yFract="0.26149779"
                           z3="1.40917"
                           zFract="0.25545328"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24861"
                           xFract="0.04218861"
                           y3="5.78833"
                           yFract="0.98226786"
                           z3="2.81739"
                           zFract="0.51073435"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34987"
                           xFract="0.2290702"
                           y3="1.68383"
                           yFract="0.28574254"
                           z3="4.07335"
                           zFract="0.73841384"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75181"
                           xFract="0.97607049"
                           y3="2.93762"
                           yFract="0.49850816"
                           z3="0.12176"
                           zFract="0.02207256"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51948"
                           xFract="0.25785267"
                           y3="4.27845"
                           yFract="0.72604429"
                           z3="1.27063"
                           zFract="0.23033885"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74962"
                           xFract="0.97569885"
                           y3="3.17684"
                           yFract="0.53910331"
                           z3="2.71307"
                           zFract="0.4918233"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54884"
                           xFract="0.26283501"
                           y3="4.13821"
                           yFract="0.70224585"
                           z3="4.32027"
                           zFract="0.78317531"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.78358"
                           xFract="0.47236788"
                           y3="0.23706"
                           yFract="0.0402286"
                           z3="5.41689"
                           zFract="0.98196976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40502"
                           xFract="0.74752296"
                           y3="1.24596"
                           yFract="0.21143689"
                           z3="1.45971"
                           zFract="0.26461514"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.80353"
                           xFract="0.47575336"
                           y3="5.79956"
                           yFract="0.98417357"
                           z3="2.81158"
                           zFract="0.50968112"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50692"
                           xFract="0.76481518"
                           y3="1.35712"
                           yFract="0.23030051"
                           z3="4.02446"
                           zFract="0.7295511"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15352"
                           xFract="0.53514595"
                           y3="2.69821"
                           yFract="0.45788077"
                           z3="5.46556"
                           zFract="0.99079262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33474"
                           xFract="0.73559659"
                           y3="4.5890"
                           yFract="0.77874399"
                           z3="1.3199"
                           zFract="0.23927048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95592"
                           xFract="0.50161363"
                           y3="2.95431"
                           yFract="0.50134042"
                           z3="2.80331"
                           zFract="0.50818194"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50157"
                           xFract="0.7639073"
                           y3="4.58863"
                           yFract="0.77868121"
                           z3="4.10275"
                           zFract="0.74374345"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.529">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09386"
                           xFract="0.01592785"
                           y3="0.12079"
                           yFract="0.02049782"
                           z3="0.01466"
                           zFract="0.00265755"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45006"
                           xFract="0.24607224"
                           y3="1.54924"
                           yFract="0.26290289"
                           z3="1.39864"
                           zFract="0.25354441"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24814"
                           xFract="0.04210885"
                           y3="5.77839"
                           yFract="0.98058106"
                           z3="2.81548"
                           zFract="0.51038811"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3495"
                           xFract="0.22900741"
                           y3="1.68529"
                           yFract="0.2859903"
                           z3="4.07769"
                           zFract="0.73920059"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74601"
                           xFract="0.97508624"
                           y3="2.94365"
                           yFract="0.49953144"
                           z3="0.1175"
                           zFract="0.02130031"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52289"
                           xFract="0.25843134"
                           y3="4.27444"
                           yFract="0.7253638"
                           z3="1.27093"
                           zFract="0.23039324"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74165"
                           xFract="0.97434636"
                           y3="3.18521"
                           yFract="0.54052368"
                           z3="2.71648"
                           zFract="0.49244146"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54924"
                           xFract="0.26290289"
                           y3="4.13382"
                           yFract="0.70150087"
                           z3="4.31928"
                           zFract="0.78299584"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.78004"
                           xFract="0.47176715"
                           y3="0.24547"
                           yFract="0.04165576"
                           z3="5.41576"
                           zFract="0.98176492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39668"
                           xFract="0.74610768"
                           y3="1.23614"
                           yFract="0.20977045"
                           z3="1.45544"
                           zFract="0.26384107"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.79592"
                           xFract="0.47446195"
                           y3="5.80539"
                           yFract="0.98516291"
                           z3="2.8134"
                           zFract="0.51001105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50961"
                           xFract="0.76527167"
                           y3="1.35235"
                           yFract="0.22949105"
                           z3="4.02034"
                           zFract="0.72880422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14517"
                           xFract="0.53372897"
                           y3="2.69198"
                           yFract="0.45682355"
                           z3="5.46426"
                           zFract="0.99055696"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33801"
                           xFract="0.7361515"
                           y3="4.59188"
                           yFract="0.77923272"
                           z3="1.32419"
                           zFract="0.24004817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96106"
                           xFract="0.50248588"
                           y3="2.95484"
                           yFract="0.50143036"
                           z3="2.80492"
                           zFract="0.5084738"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51475"
                           xFract="0.76614392"
                           y3="4.5937"
                           yFract="0.77954157"
                           z3="4.10184"
                           zFract="0.74357848"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s3;s5;s3s4;s4;s5s7;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.530">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09645"
                           xFract="0.01636737"
                           y3="0.11195"
                           yFract="0.01899769"
                           z3="0.02838"
                           zFract="0.00514471"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46236"
                           xFract="0.24815953"
                           y3="1.55831"
                           yFract="0.26444205"
                           z3="1.38867"
                           zFract="0.25173706"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24763"
                           xFract="0.04202231"
                           y3="5.76829"
                           yFract="0.97886712"
                           z3="2.81301"
                           zFract="0.50994035"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34877"
                           xFract="0.22888353"
                           y3="1.68638"
                           yFract="0.28617527"
                           z3="4.0819"
                           zFract="0.73996378"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73948"
                           xFract="0.97397812"
                           y3="2.94944"
                           yFract="0.50051399"
                           z3="0.11281"
                           zFract="0.02045011"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52695"
                           xFract="0.25912032"
                           y3="4.27078"
                           yFract="0.72474271"
                           z3="1.27131"
                           zFract="0.23046212"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7339"
                           xFract="0.9730312"
                           y3="3.19237"
                           yFract="0.54173872"
                           z3="2.71958"
                           zFract="0.49300343"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54927"
                           xFract="0.26290798"
                           y3="4.13082"
                           yFract="0.70099178"
                           z3="4.31807"
                           zFract="0.7827765"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.77662"
                           xFract="0.47118678"
                           y3="0.25238"
                           yFract="0.04282837"
                           z3="5.4145"
                           zFract="0.98153651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38857"
                           xFract="0.74473143"
                           y3="1.22681"
                           yFract="0.20818717"
                           z3="1.45175"
                           zFract="0.26317215"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.78782"
                           xFract="0.4730874"
                           y3="5.81158"
                           yFract="0.98621334"
                           z3="2.81537"
                           zFract="0.51036817"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51265"
                           xFract="0.76578755"
                           y3="1.34761"
                           yFract="0.22868668"
                           z3="4.01578"
                           zFract="0.72797759"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13683"
                           xFract="0.53231369"
                           y3="2.68696"
                           yFract="0.45597166"
                           z3="5.46344"
                           zFract="0.99040831"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34092"
                           xFract="0.73664532"
                           y3="4.59477"
                           yFract="0.77972315"
                           z3="1.3282"
                           zFract="0.2407751"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96748"
                           xFract="0.50357534"
                           y3="2.9554"
                           yFract="0.50152539"
                           z3="2.8059"
                           zFract="0.50865145"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.52689"
                           xFract="0.76820405"
                           y3="4.59875"
                           yFract="0.78039855"
                           z3="4.10214"
                           zFract="0.74363287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s3;s5;s3s4;s4;s5;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.531">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09947"
                           xFract="0.01687986"
                           y3="0.10209"
                           yFract="0.01732447"
                           z3="0.04209"
                           zFract="0.00763004"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47456"
                           xFract="0.25022984"
                           y3="1.56813"
                           yFract="0.26610848"
                           z3="1.37945"
                           zFract="0.25006566"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24716"
                           xFract="0.04194255"
                           y3="5.75821"
                           yFract="0.97715656"
                           z3="2.80992"
                           zFract="0.50938019"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34756"
                           xFract="0.2286782"
                           y3="1.68706"
                           yFract="0.28629066"
                           z3="4.08587"
                           zFract="0.74068345"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7322"
                           xFract="0.97274272"
                           y3="2.95494"
                           yFract="0.50144733"
                           z3="0.10773"
                           zFract="0.01952921"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53167"
                           xFract="0.25992129"
                           y3="4.26744"
                           yFract="0.72417591"
                           z3="1.27177"
                           zFract="0.23054551"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.72648"
                           xFract="0.97177204"
                           y3="3.19812"
                           yFract="0.54271448"
                           z3="2.7223"
                           zFract="0.49349651"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54894"
                           xFract="0.26285198"
                           y3="4.12925"
                           yFract="0.70072535"
                           z3="4.31662"
                           zFract="0.78251364"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.77339"
                           xFract="0.47063866"
                           y3="0.25759"
                           yFract="0.0437125"
                           z3="5.41306"
                           zFract="0.98127546"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38077"
                           xFract="0.74340779"
                           y3="1.21809"
                           yFract="0.2067074"
                           z3="1.44867"
                           zFract="0.26261381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.7793"
                           xFract="0.47164157"
                           y3="5.81806"
                           yFract="0.98731298"
                           z3="2.81752"
                           zFract="0.51075792"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51607"
                           xFract="0.76636792"
                           y3="1.34289"
                           yFract="0.22788571"
                           z3="4.01085"
                           zFract="0.72708388"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12865"
                           xFract="0.53092556"
                           y3="2.68327"
                           yFract="0.45534548"
                           z3="5.46306"
                           zFract="0.99033943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34338"
                           xFract="0.73706278"
                           y3="4.59764"
                           yFract="0.78021018"
                           z3="1.3319"
                           zFract="0.24144583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97519"
                           xFract="0.50488371"
                           y3="2.95598"
                           yFract="0.50162381"
                           z3="2.80626"
                           zFract="0.50871671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.53779"
                           xFract="0.77005376"
                           y3="4.60381"
                           yFract="0.78125722"
                           z3="4.10373"
                           zFract="0.7439211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s3;s5;s3s4;s4;s5;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.532">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10295"
                           xFract="0.01747041"
                           y3="0.09128"
                           yFract="0.01549003"
                           z3="0.05571"
                           zFract="0.01009907"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48649"
                           xFract="0.25225434"
                           y3="1.57869"
                           yFract="0.26790049"
                           z3="1.37109"
                           zFract="0.24855017"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24683"
                           xFract="0.04188655"
                           y3="5.74831"
                           yFract="0.97547655"
                           z3="2.80618"
                           zFract="0.50870221"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34578"
                           xFract="0.22837614"
                           y3="1.68732"
                           yFract="0.28633478"
                           z3="4.08953"
                           zFract="0.74134694"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.72422"
                           xFract="0.97138853"
                           y3="2.96007"
                           yFract="0.50231788"
                           z3="0.10233"
                           zFract="0.01855031"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53703"
                           xFract="0.26083087"
                           y3="4.2644"
                           yFract="0.72366003"
                           z3="1.27231"
                           zFract="0.2306434"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7195"
                           xFract="0.97058755"
                           y3="3.20231"
                           yFract="0.54342551"
                           z3="2.72456"
                           zFract="0.4939062"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54826"
                           xFract="0.26273658"
                           y3="4.12916"
                           yFract="0.70071008"
                           z3="4.31493"
                           zFract="0.78220728"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.77038"
                           xFract="0.47012787"
                           y3="0.26095"
                           yFract="0.04428269"
                           z3="5.41136"
                           zFract="0.98096729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37334"
                           xFract="0.74214693"
                           y3="1.2101"
                           yFract="0.20535152"
                           z3="1.44623"
                           zFract="0.26217149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.77041"
                           xFract="0.47013296"
                           y3="5.82477"
                           yFract="0.98845166"
                           z3="2.81985"
                           zFract="0.5111803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51989"
                           xFract="0.76701617"
                           y3="1.33822"
                           yFract="0.22709322"
                           z3="4.00563"
                           zFract="0.72613761"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12083"
                           xFract="0.52959852"
                           y3="2.6810"
                           yFract="0.45496026"
                           z3="5.46309"
                           zFract="0.99034486"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34527"
                           xFract="0.73738351"
                           y3="4.60048"
                           yFract="0.78069213"
                           z3="1.33527"
                           zFract="0.24205675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98417"
                           xFract="0.5064076"
                           y3="2.95659"
                           yFract="0.50172733"
                           z3="2.80605"
                           zFract="0.50867864"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.54722"
                           xFract="0.77165401"
                           y3="4.60893"
                           yFract="0.78212607"
                           z3="4.1067"
                           zFract="0.7444595"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s4;s5;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.533">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1069"
                           xFract="0.01814071"
                           y3="0.07964"
                           yFract="0.01351475"
                           z3="0.06917"
                           zFract="0.01253909"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49795"
                           xFract="0.25419908"
                           y3="1.58994"
                           yFract="0.26980959"
                           z3="1.36372"
                           zFract="0.24721414"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.2467"
                           xFract="0.04186449"
                           y3="5.73875"
                           yFract="0.97385424"
                           z3="2.80174"
                           zFract="0.50789733"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34337"
                           xFract="0.22796716"
                           y3="1.68714"
                           yFract="0.28630424"
                           z3="4.09279"
                           zFract="0.74193791"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.71557"
                           xFract="0.96992064"
                           y3="2.96479"
                           yFract="0.50311885"
                           z3="0.09667"
                           zFract="0.01752427"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54303"
                           xFract="0.26184906"
                           y3="4.26163"
                           yFract="0.72318997"
                           z3="1.27295"
                           zFract="0.23075942"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.71305"
                           xFract="0.969493"
                           y3="3.20482"
                           yFract="0.54385145"
                           z3="2.72628"
                           zFract="0.494218"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54725"
                           xFract="0.26256519"
                           y3="4.13054"
                           yFract="0.70094426"
                           z3="4.31299"
                           zFract="0.7818556"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76763"
                           xFract="0.4696612"
                           y3="0.26232"
                           yFract="0.04451517"
                           z3="5.40937"
                           zFract="0.98060654"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36637"
                           xFract="0.74096413"
                           y3="1.2029"
                           yFract="0.20412969"
                           z3="1.44446"
                           zFract="0.26185063"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.76121"
                           xFract="0.46857174"
                           y3="5.83165"
                           yFract="0.98961918"
                           z3="2.82237"
                           zFract="0.51163712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52412"
                           xFract="0.76773399"
                           y3="1.3336"
                           yFract="0.22630922"
                           z3="4.00018"
                           zFract="0.72514963"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11353"
                           xFract="0.52835973"
                           y3="2.68023"
                           yFract="0.4548296"
                           z3="5.46345"
                           zFract="0.99041012"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3465"
                           xFract="0.73759224"
                           y3="4.60327"
                           yFract="0.78116558"
                           z3="1.33827"
                           zFract="0.24260058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.99439"
                           xFract="0.50814191"
                           y3="2.95723"
                           yFract="0.50183593"
                           z3="2.80531"
                           zFract="0.5085445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.55501"
                           xFract="0.77297596"
                           y3="4.61411"
                           yFract="0.78300511"
                           z3="4.11108"
                           zFract="0.7452535"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s4;s5;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.534">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11136"
                           xFract="0.01889757"
                           y3="0.06728"
                           yFract="0.01141728"
                           z3="0.08243"
                           zFract="0.01494285"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50879"
                           xFract="0.2560386"
                           y3="1.60183"
                           yFract="0.2718273"
                           z3="1.35743"
                           zFract="0.24607389"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24685"
                           xFract="0.04188994"
                           y3="5.72968"
                           yFract="0.97231508"
                           z3="2.79657"
                           zFract="0.50696012"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34025"
                           xFract="0.22743771"
                           y3="1.68652"
                           yFract="0.28619902"
                           z3="4.0956"
                           zFract="0.7424473"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70629"
                           xFract="0.96834584"
                           y3="2.96906"
                           yFract="0.50384346"
                           z3="0.0908"
                           zFract="0.01646016"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54964"
                           xFract="0.26297077"
                           y3="4.25911"
                           yFract="0.72276233"
                           z3="1.27367"
                           zFract="0.23088994"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70719"
                           xFract="0.96849857"
                           y3="3.20554"
                           yFract="0.54397364"
                           z3="2.72744"
                           zFract="0.49442828"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54591"
                           xFract="0.26233779"
                           y3="4.13339"
                           yFract="0.7014279"
                           z3="4.31078"
                           zFract="0.78145497"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76518"
                           xFract="0.46924544"
                           y3="0.26163"
                           yFract="0.04439808"
                           z3="5.40705"
                           zFract="0.98018597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35989"
                           xFract="0.73986449"
                           y3="1.19659"
                           yFract="0.2030589"
                           z3="1.44335"
                           zFract="0.26164941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.75176"
                           xFract="0.46696809"
                           y3="5.83867"
                           yFract="0.99081046"
                           z3="2.82508"
                           zFract="0.51212839"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52876"
                           xFract="0.76852139"
                           y3="1.32904"
                           yFract="0.22553539"
                           z3="3.9946"
                           zFract="0.7241381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1069"
                           xFract="0.52723463"
                           y3="2.68099"
                           yFract="0.45495857"
                           z3="5.46406"
                           zFract="0.99052071"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34696"
                           xFract="0.7376703"
                           y3="4.60598"
                           yFract="0.78162547"
                           z3="1.34091"
                           zFract="0.24307916"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.00581"
                           xFract="0.51007986"
                           y3="2.95789"
                           yFract="0.50194793"
                           z3="2.80411"
                           zFract="0.50832696"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.56103"
                           xFract="0.77399754"
                           y3="4.61939"
                           yFract="0.78390112"
                           z3="4.1169"
                           zFract="0.74630855"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s4;s5;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.535">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11636"
                           xFract="0.01974606"
                           y3="0.05431"
                           yFract="0.0092163"
                           z3="0.09542"
                           zFract="0.01729767"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51881"
                           xFract="0.25773898"
                           y3="1.61428"
                           yFract="0.27394004"
                           z3="1.35232"
                           zFract="0.24514756"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24729"
                           xFract="0.04196461"
                           y3="5.72122"
                           yFract="0.97087943"
                           z3="2.79066"
                           zFract="0.50588876"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3364"
                           xFract="0.22678437"
                           y3="1.68548"
                           yFract="0.28602254"
                           z3="4.09792"
                           zFract="0.74286787"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.69646"
                           xFract="0.96667771"
                           y3="2.97284"
                           yFract="0.50448492"
                           z3="0.0848"
                           zFract="0.01537248"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55685"
                           xFract="0.26419429"
                           y3="4.25677"
                           yFract="0.72236524"
                           z3="1.27451"
                           zFract="0.23104222"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70199"
                           xFract="0.96761614"
                           y3="3.20442"
                           yFract="0.54378358"
                           z3="2.72799"
                           zFract="0.49452798"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54427"
                           xFract="0.26205949"
                           y3="4.13765"
                           yFract="0.70215081"
                           z3="4.30829"
                           zFract="0.78100358"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76304"
                           xFract="0.46888228"
                           y3="0.25882"
                           yFract="0.04392123"
                           z3="5.40438"
                           zFract="0.97970196"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35397"
                           xFract="0.73885988"
                           y3="1.19121"
                           yFract="0.20214592"
                           z3="1.44288"
                           zFract="0.26156421"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.74214"
                           xFract="0.4653356"
                           y3="5.84576"
                           yFract="0.99201362"
                           z3="2.82798"
                           zFract="0.5126541"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53381"
                           xFract="0.76937836"
                           y3="1.32453"
                           yFract="0.22477005"
                           z3="3.98897"
                           zFract="0.72311749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10111"
                           xFract="0.52625208"
                           y3="2.68333"
                           yFract="0.45535566"
                           z3="5.46485"
                           zFract="0.99066392"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34658"
                           xFract="0.73760581"
                           y3="4.6086"
                           yFract="0.78207007"
                           z3="1.34319"
                           zFract="0.24349248"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.01836"
                           xFract="0.51220957"
                           y3="2.95857"
                           yFract="0.50206333"
                           z3="2.80252"
                           zFract="0.50803873"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.56514"
                           xFract="0.774695"
                           y3="4.62478"
                           yFract="0.78481579"
                           z3="4.12414"
                           zFract="0.74762101"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s4;s5;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.536">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1219"
                           xFract="0.02068618"
                           y3="0.04089"
                           yFract="0.00693895"
                           z3="0.10811"
                           zFract="0.0195981"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52787"
                           xFract="0.25927644"
                           y3="1.62721"
                           yFract="0.27613424"
                           z3="1.34845"
                           zFract="0.24444601"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24805"
                           xFract="0.04209358"
                           y3="5.71345"
                           yFract="0.96956088"
                           z3="2.7840"
                           zFract="0.50468144"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3318"
                           xFract="0.22600376"
                           y3="1.68405"
                           yFract="0.28577987"
                           z3="4.09971"
                           zFract="0.74319236"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.68614"
                           xFract="0.96492643"
                           y3="2.9761"
                           yFract="0.50503813"
                           z3="0.07872"
                           zFract="0.0142703"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56463"
                           xFract="0.26551454"
                           y3="4.25459"
                           yFract="0.7219953"
                           z3="1.27545"
                           zFract="0.23121262"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69747"
                           xFract="0.96684911"
                           y3="3.20146"
                           yFract="0.54328127"
                           z3="2.72792"
                           zFract="0.49451529"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54233"
                           xFract="0.26173027"
                           y3="4.14325"
                           yFract="0.70310112"
                           z3="4.30548"
                           zFract="0.78049419"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76124"
                           xFract="0.46857683"
                           y3="0.25391"
                           yFract="0.04308801"
                           z3="5.40133"
                           zFract="0.97914906"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34865"
                           xFract="0.73795709"
                           y3="1.18681"
                           yFract="0.20139925"
                           z3="1.44302"
                           zFract="0.26158959"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.73242"
                           xFract="0.46368613"
                           y3="5.85289"
                           yFract="0.99322356"
                           z3="2.83106"
                           zFract="0.51321244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53925"
                           xFract="0.77030152"
                           y3="1.32009"
                           yFract="0.2240166"
                           z3="3.98339"
                           zFract="0.72210596"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09629"
                           xFract="0.52543413"
                           y3="2.68724"
                           yFract="0.45601918"
                           z3="5.4657"
                           zFract="0.990818"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34529"
                           xFract="0.7373869"
                           y3="4.6111"
                           yFract="0.78249432"
                           z3="1.3451"
                           zFract="0.24383872"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.03197"
                           xFract="0.51451916"
                           y3="2.95928"
                           yFract="0.50218381"
                           z3="2.80062"
                           zFract="0.5076943"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.56728"
                           xFract="0.77505815"
                           y3="4.63027"
                           yFract="0.78574743"
                           z3="4.13276"
                           zFract="0.74918364"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s4;s5;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.537">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1280"
                           xFract="0.02172134"
                           y3="0.02714"
                           yFract="0.0046056"
                           z3="0.12045"
                           zFract="0.02183509"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53584"
                           xFract="0.26062893"
                           y3="1.64048"
                           yFract="0.27838613"
                           z3="1.34585"
                           zFract="0.24397468"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.2491"
                           xFract="0.04227176"
                           y3="5.70645"
                           yFract="0.96837299"
                           z3="2.77661"
                           zFract="0.50334178"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32647"
                           xFract="0.22509927"
                           y3="1.68226"
                           yFract="0.28547611"
                           z3="4.10096"
                           zFract="0.74341896"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.67543"
                           xFract="0.96310896"
                           y3="2.97881"
                           yFract="0.50549802"
                           z3="0.07262"
                           zFract="0.0131645"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57294"
                           xFract="0.26692473"
                           y3="4.25251"
                           yFract="0.72164232"
                           z3="1.2765"
                           zFract="0.23140296"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69366"
                           xFract="0.96620256"
                           y3="3.19669"
                           yFract="0.54247181"
                           z3="2.72723"
                           zFract="0.49439021"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54012"
                           xFract="0.26135524"
                           y3="4.15009"
                           yFract="0.70426186"
                           z3="4.30235"
                           zFract="0.77992679"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.7598"
                           xFract="0.46833246"
                           y3="0.24695"
                           yFract="0.04190691"
                           z3="5.39794"
                           zFract="0.97853452"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34396"
                           xFract="0.7371612"
                           y3="1.18343"
                           yFract="0.20082567"
                           z3="1.44374"
                           zFract="0.26172011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72269"
                           xFract="0.46203497"
                           y3="5.86002"
                           yFract="0.99443351"
                           z3="2.83429"
                           zFract="0.51379797"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54504"
                           xFract="0.77128407"
                           y3="1.31571"
                           yFract="0.22327332"
                           z3="3.97795"
                           zFract="0.7211198"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09257"
                           xFract="0.52480286"
                           y3="2.69271"
                           yFract="0.45694743"
                           z3="5.46652"
                           zFract="0.99096665"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34302"
                           xFract="0.73700169"
                           y3="4.61345"
                           yFract="0.78289311"
                           z3="1.34667"
                           zFract="0.24412333"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.04652"
                           xFract="0.51698827"
                           y3="2.96003"
                           yFract="0.50231109"
                           z3="2.79849"
                           zFract="0.50730817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.56741"
                           xFract="0.77508021"
                           y3="4.63585"
                           yFract="0.78669434"
                           z3="4.14266"
                           zFract="0.7509783"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s4;s5;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.538">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13465"
                           xFract="0.02284983"
                           y3="0.01324"
                           yFract="0.0022468"
                           z3="0.13238"
                           zFract="0.02399775"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54258"
                           xFract="0.2617727"
                           y3="1.65398"
                           yFract="0.28067705"
                           z3="1.34454"
                           zFract="0.2437372"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25041"
                           xFract="0.04249407"
                           y3="5.70026"
                           yFract="0.96732256"
                           z3="2.76853"
                           zFract="0.50187705"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32044"
                           xFract="0.22407599"
                           y3="1.68018"
                           yFract="0.28512314"
                           z3="4.10167"
                           zFract="0.74354767"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66445"
                           xFract="0.96124568"
                           y3="2.98094"
                           yFract="0.50585947"
                           z3="0.06657"
                           zFract="0.01206776"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58173"
                           xFract="0.26841637"
                           y3="4.25049"
                           yFract="0.72129953"
                           z3="1.27768"
                           zFract="0.23161687"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69056"
                           xFract="0.96567649"
                           y3="3.19017"
                           yFract="0.54136538"
                           z3="2.72594"
                           zFract="0.49415636"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53766"
                           xFract="0.26093778"
                           y3="4.15804"
                           yFract="0.70561096"
                           z3="4.29888"
                           zFract="0.77929775"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75873"
                           xFract="0.46815089"
                           y3="0.23806"
                           yFract="0.0403983"
                           z3="5.39425"
                           zFract="0.9778656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33994"
                           xFract="0.73647902"
                           y3="1.1811"
                           yFract="0.20043027"
                           z3="1.44496"
                           zFract="0.26194127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.71304"
                           xFract="0.46039739"
                           y3="5.86711"
                           yFract="0.99563667"
                           z3="2.83764"
                           zFract="0.51440525"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55115"
                           xFract="0.77232093"
                           y3="1.31138"
                           yFract="0.22253853"
                           z3="3.97275"
                           zFract="0.72017715"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09004"
                           xFract="0.52437352"
                           y3="2.69966"
                           yFract="0.45812683"
                           z3="5.46718"
                           zFract="0.9910863"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33974"
                           xFract="0.73644508"
                           y3="4.61565"
                           yFract="0.78326644"
                           z3="1.34792"
                           zFract="0.24434993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06192"
                           xFract="0.51960161"
                           y3="2.96082"
                           yFract="0.50244515"
                           z3="2.79623"
                           zFract="0.50689848"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.56554"
                           xFract="0.77476288"
                           y3="4.64149"
                           yFract="0.78765144"
                           z3="4.15369"
                           zFract="0.75297781"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s4;s5;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.539">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14184"
                           xFract="0.02406996"
                           y3="5.89218"
                           yFract="0.999891"
                           z3="0.14382"
                           zFract="0.02607158"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5480"
                           xFract="0.26269246"
                           y3="1.66754"
                           yFract="0.28297816"
                           z3="1.34451"
                           zFract="0.24373177"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25191"
                           xFract="0.04274862"
                           y3="5.69494"
                           yFract="0.96641977"
                           z3="2.75981"
                           zFract="0.50029629"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31377"
                           xFract="0.2229441"
                           y3="1.67785"
                           yFract="0.28472774"
                           z3="4.10188"
                           zFract="0.74358573"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.65332"
                           xFract="0.95935694"
                           y3="2.98248"
                           yFract="0.50612081"
                           z3="0.06064"
                           zFract="0.01099277"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59095"
                           xFract="0.26998099"
                           y3="4.2485"
                           yFract="0.72096183"
                           z3="1.27899"
                           zFract="0.23185435"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68818"
                           xFract="0.96527261"
                           y3="3.18205"
                           yFract="0.53998743"
                           z3="2.72407"
                           zFract="0.49381737"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53494"
                           xFract="0.26047621"
                           y3="4.16694"
                           yFract="0.70712127"
                           z3="4.29507"
                           zFract="0.77860707"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75802"
                           xFract="0.4680304"
                           y3="0.22742"
                           yFract="0.03859271"
                           z3="5.3903"
                           zFract="0.97714955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33663"
                           xFract="0.73591732"
                           y3="1.17981"
                           yFract="0.20021136"
                           z3="1.44662"
                           zFract="0.26224219"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.70359"
                           xFract="0.45879374"
                           y3="5.87414"
                           yFract="0.99682965"
                           z3="2.84108"
                           zFract="0.51502885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55751"
                           xFract="0.7734002"
                           y3="1.3071"
                           yFract="0.22181222"
                           z3="3.9679"
                           zFract="0.71929794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.08877"
                           xFract="0.52415801"
                           y3="2.70799"
                           yFract="0.45954041"
                           z3="5.46759"
                           zFract="0.99116062"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33543"
                           xFract="0.73571368"
                           y3="4.61765"
                           yFract="0.78360584"
                           z3="1.34887"
                           zFract="0.24452214"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0780"
                           xFract="0.52233036"
                           y3="2.96165"
                           yFract="0.502586"
                           z3="2.79396"
                           zFract="0.50648698"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.56171"
                           xFract="0.77411294"
                           y3="4.64716"
                           yFract="0.78861363"
                           z3="4.16569"
                           zFract="0.75515316"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.540">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14951"
                           xFract="0.02537154"
                           y3="5.87849"
                           yFract="0.99756783"
                           z3="0.15472"
                           zFract="0.02804753"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55204"
                           xFract="0.26337804"
                           y3="1.68099"
                           yFract="0.28526059"
                           z3="1.34572"
                           zFract="0.24395111"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25349"
                           xFract="0.04301674"
                           y3="5.69048"
                           yFract="0.96566292"
                           z3="2.75055"
                           zFract="0.49861764"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30658"
                           xFract="0.22172398"
                           y3="1.67534"
                           yFract="0.2843018"
                           z3="4.10162"
                           zFract="0.7435386"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.64221"
                           xFract="0.9574716"
                           y3="2.98341"
                           yFract="0.50627863"
                           z3="0.0549"
                           zFract="0.00995223"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60051"
                           xFract="0.2716033"
                           y3="4.2465"
                           yFract="0.72062244"
                           z3="1.28043"
                           zFract="0.23211539"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.6865"
                           xFract="0.96498752"
                           y3="3.1725"
                           yFract="0.53836682"
                           z3="2.72168"
                           zFract="0.49338411"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5320"
                           xFract="0.25997729"
                           y3="4.1766"
                           yFract="0.70876055"
                           z3="4.2909"
                           zFract="0.77785114"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75767"
                           xFract="0.46797101"
                           y3="0.21527"
                           yFract="0.03653088"
                           z3="5.38621"
                           zFract="0.97640812"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33402"
                           xFract="0.73547441"
                           y3="1.17956"
                           yFract="0.20016894"
                           z3="1.44863"
                           zFract="0.26260656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.69447"
                           xFract="0.45724609"
                           y3="5.88107"
                           yFract="0.99800565"
                           z3="2.84455"
                           zFract="0.51565789"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56407"
                           xFract="0.77451342"
                           y3="1.30286"
                           yFract="0.2210927"
                           z3="3.96349"
                           zFract="0.7184985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0888"
                           xFract="0.5241631"
                           y3="2.71758"
                           yFract="0.46116782"
                           z3="5.46764"
                           zFract="0.99116968"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33012"
                           xFract="0.73481258"
                           y3="4.61943"
                           yFract="0.7839079"
                           z3="1.34956"
                           zFract="0.24464723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09457"
                           xFract="0.52514225"
                           y3="2.96252"
                           yFract="0.50273364"
                           z3="2.79178"
                           zFract="0.50609179"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.55602"
                           xFract="0.77314735"
                           y3="4.65281"
                           yFract="0.78957242"
                           z3="4.17842"
                           zFract="0.75746085"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.541">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1576"
                           xFract="0.0267444"
                           y3="5.86519"
                           yFract="0.99531085"
                           z3="0.16499"
                           zFract="0.02990926"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55466"
                           xFract="0.26382265"
                           y3="1.69415"
                           yFract="0.28749382"
                           z3="1.34808"
                           zFract="0.24437893"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25506"
                           xFract="0.04328316"
                           y3="5.68687"
                           yFract="0.96505031"
                           z3="2.74085"
                           zFract="0.49685924"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29896"
                           xFract="0.22043088"
                           y3="1.67271"
                           yFract="0.28385549"
                           z3="4.10096"
                           zFract="0.74341896"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.63128"
                           xFract="0.9556168"
                           y3="2.98373"
                           yFract="0.50633293"
                           z3="0.04945"
                           zFract="0.00896426"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61033"
                           xFract="0.27326974"
                           y3="4.24445"
                           yFract="0.72027456"
                           z3="1.28201"
                           zFract="0.23240181"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68551"
                           xFract="0.96481952"
                           y3="3.16174"
                           yFract="0.53654087"
                           z3="2.71882"
                           zFract="0.49286565"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52883"
                           xFract="0.25943935"
                           y3="4.18679"
                           yFract="0.71048977"
                           z3="4.28638"
                           zFract="0.77703176"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75766"
                           xFract="0.46796931"
                           y3="0.20189"
                           yFract="0.03426032"
                           z3="5.38206"
                           zFract="0.97565581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33214"
                           xFract="0.73515537"
                           y3="1.18032"
                           yFract="0.20029791"
                           z3="1.45089"
                           zFract="0.26301625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.6858"
                           xFract="0.45577481"
                           y3="5.88786"
                           yFract="0.9991579"
                           z3="2.84801"
                           zFract="0.51628512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57074"
                           xFract="0.77564531"
                           y3="1.29866"
                           yFract="0.22037997"
                           z3="3.95963"
                           zFract="0.71779876"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09012"
                           xFract="0.5243871"
                           y3="2.72824"
                           yFract="0.4629768"
                           z3="5.46724"
                           zFract="0.99109717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32384"
                           xFract="0.73374688"
                           y3="4.6210"
                           yFract="0.78417433"
                           z3="1.35002"
                           zFract="0.24473061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.11143"
                           xFract="0.52800336"
                           y3="2.96342"
                           yFract="0.50288636"
                           z3="2.78979"
                           zFract="0.50573104"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.54861"
                           xFract="0.77188989"
                           y3="4.65836"
                           yFract="0.79051425"
                           z3="4.19162"
                           zFract="0.75985373"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5;s3s6s8;s7s9s10;s4s8s9s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.542">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16603"
                           xFract="0.02817495"
                           y3="5.85247"
                           yFract="0.99315229"
                           z3="0.17455"
                           zFract="0.03164229"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55589"
                           xFract="0.26403138"
                           y3="1.70682"
                           yFract="0.28964389"
                           z3="1.3515"
                           zFract="0.24499891"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25649"
                           xFract="0.04352583"
                           y3="5.68411"
                           yFract="0.96458194"
                           z3="2.73085"
                           zFract="0.49504644"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29107"
                           xFract="0.21909196"
                           y3="1.67002"
                           yFract="0.28339901"
                           z3="4.09997"
                           zFract="0.74323949"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.62071"
                           xFract="0.95382309"
                           y3="2.98347"
                           yFract="0.50628881"
                           z3="0.04434"
                           zFract="0.00803792"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6203"
                           xFract="0.27496162"
                           y3="4.24235"
                           yFract="0.71991819"
                           z3="1.28375"
                           zFract="0.23271724"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68517"
                           xFract="0.96476182"
                           y3="3.15003"
                           yFract="0.5345537"
                           z3="2.71555"
                           zFract="0.49227287"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52546"
                           xFract="0.25886747"
                           y3="4.19729"
                           yFract="0.7122716"
                           z3="4.28153"
                           zFract="0.77615255"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75798"
                           xFract="0.46802361"
                           y3="0.18761"
                           yFract="0.03183704"
                           z3="5.37798"
                           zFract="0.97491619"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33097"
                           xFract="0.73495683"
                           y3="1.18203"
                           yFract="0.20058809"
                           z3="1.4533"
                           zFract="0.26345314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.67773"
                           xFract="0.45440535"
                           y3="0.00166"
                           yFract="0.0002817"
                           z3="2.85138"
                           zFract="0.51689603"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57743"
                           xFract="0.77678059"
                           y3="1.29451"
                           yFract="0.21967572"
                           z3="3.9564"
                           zFract="0.71721323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09266"
                           xFract="0.52481813"
                           y3="2.73976"
                           yFract="0.46493172"
                           z3="5.46633"
                           zFract="0.99093221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31668"
                           xFract="0.73253184"
                           y3="4.62233"
                           yFract="0.78440003"
                           z3="1.3503"
                           zFract="0.24478137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.12835"
                           xFract="0.53087465"
                           y3="2.96436"
                           yFract="0.50304588"
                           z3="2.78809"
                           zFract="0.50542287"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.53966"
                           xFract="0.7703711"
                           y3="4.66375"
                           yFract="0.79142892"
                           z3="4.2050"
                           zFract="0.76227925"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5;s2s4s9s10;s7s9s10s11;s4s8s9s12;s5s7;s2s4s6s7s8s10s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.543">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17467"
                           xFract="0.02964114"
                           y3="5.84051"
                           yFract="0.9911227"
                           z3="0.18332"
                           zFract="0.03323211"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55577"
                           xFract="0.26401101"
                           y3="1.71884"
                           yFract="0.29168366"
                           z3="1.35583"
                           zFract="0.24578385"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25768"
                           xFract="0.04372777"
                           y3="5.68214"
                           yFract="0.96424764"
                           z3="2.72068"
                           zFract="0.49320283"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28304"
                           xFract="0.21772929"
                           y3="1.66734"
                           yFract="0.28294422"
                           z3="4.09874"
                           zFract="0.74301652"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61068"
                           xFract="0.95212102"
                           y3="2.98263"
                           yFract="0.50614626"
                           z3="0.03964"
                           zFract="0.00718591"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63032"
                           xFract="0.276662"
                           y3="4.24016"
                           yFract="0.71954655"
                           z3="1.28564"
                           zFract="0.23305986"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68545"
                           xFract="0.96480934"
                           y3="3.13765"
                           yFract="0.53245284"
                           z3="2.71193"
                           zFract="0.49161664"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52191"
                           xFract="0.25826504"
                           y3="4.20783"
                           yFract="0.71406022"
                           z3="4.27638"
                           zFract="0.77521896"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75859"
                           xFract="0.46812713"
                           y3="0.17279"
                           yFract="0.02932211"
                           z3="5.37408"
                           zFract="0.9742092"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33049"
                           xFract="0.73487537"
                           y3="1.18461"
                           yFract="0.20102591"
                           z3="1.45574"
                           zFract="0.26389546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.67039"
                           xFract="0.45315977"
                           y3="0.00809"
                           yFract="0.00137286"
                           z3="2.8546"
                           zFract="0.51747975"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58405"
                           xFract="0.77790399"
                           y3="1.2904"
                           yFract="0.21897826"
                           z3="3.95387"
                           zFract="0.71675459"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09633"
                           xFract="0.52544092"
                           y3="2.75191"
                           yFract="0.46699355"
                           z3="5.46487"
                           zFract="0.99066754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30873"
                           xFract="0.73118274"
                           y3="4.62344"
                           yFract="0.78458839"
                           z3="1.35043"
                           zFract="0.24480494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.14509"
                           xFract="0.5337154"
                           y3="2.9653"
                           yFract="0.5032054"
                           z3="2.78676"
                           zFract="0.50518177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.5294"
                           xFract="0.76862999"
                           y3="4.66892"
                           yFract="0.79230626"
                           z3="4.21828"
                           zFract="0.76468664"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s9s12;s5s7;s2s4s6s7s8s10s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.544">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.18342"
                           xFract="0.031126"
                           y3="5.82946"
                           yFract="0.98924754"
                           z3="0.19124"
                           zFract="0.03466784"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5544"
                           xFract="0.26377853"
                           y3="1.73004"
                           yFract="0.29358428"
                           z3="1.36093"
                           zFract="0.24670837"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25849"
                           xFract="0.04386523"
                           y3="5.68093"
                           yFract="0.9640423"
                           z3="2.71049"
                           zFract="0.4913556"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27503"
                           xFract="0.21637001"
                           y3="1.66473"
                           yFract="0.28250131"
                           z3="4.09737"
                           zFract="0.74276817"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60133"
                           xFract="0.95053434"
                           y3="2.98127"
                           yFract="0.50591547"
                           z3="0.03541"
                           zFract="0.0064191"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64028"
                           xFract="0.27835219"
                           y3="4.23789"
                           yFract="0.71916134"
                           z3="1.2877"
                           zFract="0.23343329"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68631"
                           xFract="0.96495528"
                           y3="3.1249"
                           yFract="0.53028919"
                           z3="2.70802"
                           zFract="0.49090784"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51819"
                           xFract="0.25763376"
                           y3="4.21818"
                           yFract="0.71581659"
                           z3="4.27096"
                           zFract="0.77423643"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75944"
                           xFract="0.46827137"
                           y3="0.15779"
                           yFract="0.02677664"
                           z3="5.37049"
                           zFract="0.97355841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33068"
                           xFract="0.73490761"
                           y3="1.18796"
                           yFract="0.2015944"
                           z3="1.45811"
                           zFract="0.26432509"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.66388"
                           xFract="0.45205503"
                           y3="0.01431"
                           yFract="0.00242838"
                           z3="2.85761"
                           zFract="0.5180254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59051"
                           xFract="0.77900024"
                           y3="1.28633"
                           yFract="0.21828759"
                           z3="3.95211"
                           zFract="0.71643554"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10099"
                           xFract="0.52623171"
                           y3="2.76443"
                           yFract="0.46911817"
                           z3="5.46282"
                           zFract="0.99029592"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30015"
                           xFract="0.72972673"
                           y3="4.62433"
                           yFract="0.78473942"
                           z3="1.35046"
                           zFract="0.24481038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.1614"
                           xFract="0.53648317"
                           y3="2.96624"
                           yFract="0.50336491"
                           z3="2.7859"
                           zFract="0.50502587"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.51809"
                           xFract="0.76671071"
                           y3="4.67378"
                           yFract="0.79313099"
                           z3="4.23118"
                           zFract="0.76702514"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s9s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.545">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19215"
                           xFract="0.03260747"
                           y3="5.81945"
                           yFract="0.98754886"
                           z3="0.19826"
                           zFract="0.03594042"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5519"
                           xFract="0.26335428"
                           y3="1.74031"
                           yFract="0.29532708"
                           z3="1.36661"
                           zFract="0.24773804"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25885"
                           xFract="0.04392632"
                           y3="5.68039"
                           yFract="0.96395066"
                           z3="2.70043"
                           zFract="0.48953193"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26721"
                           xFract="0.21504297"
                           y3="1.66223"
                           yFract="0.28207706"
                           z3="4.09595"
                           zFract="0.74251075"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.59282"
                           xFract="0.94909021"
                           y3="2.97942"
                           yFract="0.50560153"
                           z3="0.03169"
                           zFract="0.00574474"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65006"
                           xFract="0.28001184"
                           y3="4.23554"
                           yFract="0.71876255"
                           z3="1.28992"
                           zFract="0.23383573"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.6877"
                           xFract="0.96519116"
                           y3="3.11206"
                           yFract="0.52811027"
                           z3="2.70389"
                           zFract="0.49015915"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5143"
                           xFract="0.25697364"
                           y3="4.22808"
                           yFract="0.7174966"
                           z3="4.2653"
                           zFract="0.77321039"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76049"
                           xFract="0.46844955"
                           y3="0.14296"
                           yFract="0.02426002"
                           z3="5.36731"
                           zFract="0.97298194"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33148"
                           xFract="0.73504337"
                           y3="1.19198"
                           yFract="0.20227659"
                           z3="1.46029"
                           zFract="0.26472028"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.65829"
                           xFract="0.45110642"
                           y3="0.0203"
                           yFract="0.00344487"
                           z3="2.86035"
                           zFract="0.51852211"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59671"
                           xFract="0.78005237"
                           y3="1.28229"
                           yFract="0.21760201"
                           z3="3.95116"
                           zFract="0.71626333"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10647"
                           xFract="0.52716166"
                           y3="2.77709"
                           yFract="0.47126654"
                           z3="5.4602"
                           zFract="0.98982097"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29109"
                           xFract="0.72818927"
                           y3="4.62504"
                           yFract="0.78485991"
                           z3="1.35044"
                           zFract="0.24480675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.17709"
                           xFract="0.53914573"
                           y3="2.96715"
                           yFract="0.50351934"
                           z3="2.78555"
                           zFract="0.50496242"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50598"
                           xFract="0.76465567"
                           y3="4.67828"
                           yFract="0.79389463"
                           z3="4.24345"
                           zFract="0.76924944"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s9s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.546">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20075"
                           xFract="0.03406687"
                           y3="5.81055"
                           yFract="0.98603855"
                           z3="0.20435"
                           zFract="0.03704441"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54843"
                           xFract="0.26276543"
                           y3="1.74955"
                           yFract="0.29689509"
                           z3="1.37271"
                           zFract="0.24884384"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25866"
                           xFract="0.04389408"
                           y3="5.68046"
                           yFract="0.96396254"
                           z3="2.69063"
                           zFract="0.48775539"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25969"
                           xFract="0.21376684"
                           y3="1.65989"
                           yFract="0.28167997"
                           z3="4.09456"
                           zFract="0.74225877"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.58527"
                           xFract="0.94780899"
                           y3="2.97717"
                           yFract="0.50521971"
                           z3="0.0285"
                           zFract="0.00516646"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65956"
                           xFract="0.28162397"
                           y3="4.2331"
                           yFract="0.71834849"
                           z3="1.29232"
                           zFract="0.2342708"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68957"
                           xFract="0.96550849"
                           y3="3.09938"
                           yFract="0.5259585"
                           z3="2.69958"
                           zFract="0.48937784"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51028"
                           xFract="0.25629145"
                           y3="4.23733"
                           yFract="0.71906631"
                           z3="4.25944"
                           zFract="0.77214809"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76168"
                           xFract="0.4686515"
                           y3="0.12865"
                           yFract="0.02183164"
                           z3="5.36467"
                           zFract="0.97250336"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33284"
                           xFract="0.73527416"
                           y3="1.19652"
                           yFract="0.20304702"
                           z3="1.46221"
                           zFract="0.26506833"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.65369"
                           xFract="0.45032581"
                           y3="0.02608"
                           yFract="0.00442572"
                           z3="2.86275"
                           zFract="0.51895718"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60259"
                           xFract="0.78105019"
                           y3="1.27827"
                           yFract="0.21691983"
                           z3="3.95103"
                           zFract="0.71623976"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11258"
                           xFract="0.52819851"
                           y3="2.78965"
                           yFract="0.47339795"
                           z3="5.45702"
                           zFract="0.9892445"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28172"
                           xFract="0.7265992"
                           y3="4.62559"
                           yFract="0.78495324"
                           z3="1.35039"
                           zFract="0.24479769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.19194"
                           xFract="0.54166575"
                           y3="2.96802"
                           yFract="0.50366698"
                           z3="2.78578"
                           zFract="0.50500411"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49334"
                           xFract="0.76251069"
                           y3="4.68236"
                           yFract="0.794587"
                           z3="4.25487"
                           zFract="0.77131965"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s9s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.547">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20908"
                           xFract="0.03548045"
                           y3="5.80282"
                           yFract="0.98472679"
                           z3="0.20946"
                           zFract="0.03797075"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54413"
                           xFract="0.26203573"
                           y3="1.7577"
                           yFract="0.29827813"
                           z3="1.37905"
                           zFract="0.24999315"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25789"
                           xFract="0.04376341"
                           y3="5.68105"
                           yFract="0.96406266"
                           z3="2.68118"
                           zFract="0.4860423"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25261"
                           xFract="0.21256538"
                           y3="1.65772"
                           yFract="0.28131172"
                           z3="4.09331"
                           zFract="0.74203217"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.57877"
                           xFract="0.94670596"
                           y3="2.97457"
                           yFract="0.5047785"
                           z3="0.02587"
                           zFract="0.00468969"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66871"
                           xFract="0.2831767"
                           y3="4.23059"
                           yFract="0.71792254"
                           z3="1.2949"
                           zFract="0.2347385"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69187"
                           xFract="0.9658988"
                           y3="3.0871"
                           yFract="0.52387461"
                           z3="2.69514"
                           zFract="0.48857296"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5061"
                           xFract="0.25558212"
                           y3="4.24578"
                           yFract="0.72050026"
                           z3="4.2534"
                           zFract="0.77105317"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76295"
                           xFract="0.46886701"
                           y3="0.11512"
                           yFract="0.01953563"
                           z3="5.36263"
                           zFract="0.97213355"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33472"
                           xFract="0.73559319"
                           y3="1.20149"
                           yFract="0.20389042"
                           z3="1.46378"
                           zFract="0.26535294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.65012"
                           xFract="0.44971999"
                           y3="0.03163"
                           yFract="0.00536755"
                           z3="2.86478"
                           zFract="0.51932517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60808"
                           xFract="0.78198183"
                           y3="1.27426"
                           yFract="0.21623934"
                           z3="3.95173"
                           zFract="0.71636666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11912"
                           xFract="0.52930834"
                           y3="2.8019"
                           yFract="0.47547675"
                           z3="5.45332"
                           zFract="0.98857377"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27222"
                           xFract="0.72498707"
                           y3="4.62603"
                           yFract="0.78502791"
                           z3="1.35036"
                           zFract="0.24479225"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.20579"
                           xFract="0.54401606"
                           y3="2.96882"
                           yFract="0.50380273"
                           z3="2.78661"
                           zFract="0.50515457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48043"
                           xFract="0.76031989"
                           y3="4.68599"
                           yFract="0.795203"
                           z3="4.26528"
                           zFract="0.77320676"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.548">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.21707"
                           xFract="0.03683634"
                           y3="5.79626"
                           yFract="0.98361357"
                           z3="0.21361"
                           zFract="0.03872306"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53916"
                           xFract="0.26119233"
                           y3="1.76473"
                           yFract="0.2994711"
                           z3="1.3855"
                           zFract="0.2511624"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25649"
                           xFract="0.04352583"
                           y3="5.6821"
                           yFract="0.96424085"
                           z3="2.67218"
                           zFract="0.48441079"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24606"
                           xFract="0.21145386"
                           y3="1.65574"
                           yFract="0.28097572"
                           z3="4.09224"
                           zFract="0.7418382"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.57338"
                           xFract="0.94579128"
                           y3="2.97171"
                           yFract="0.50429316"
                           z3="0.02379"
                           zFract="0.00431263"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67746"
                           xFract="0.28466156"
                           y3="4.22799"
                           yFract="0.71748133"
                           z3="1.29767"
                           zFract="0.23524065"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69456"
                           xFract="0.96635528"
                           y3="3.07542"
                           yFract="0.52189254"
                           z3="2.69062"
                           zFract="0.48775358"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50179"
                           xFract="0.25485072"
                           y3="4.25328"
                           yFract="0.72177299"
                           z3="4.24721"
                           zFract="0.76993105"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76423"
                           xFract="0.46908423"
                           y3="0.10263"
                           yFract="0.0174161"
                           z3="5.36128"
                           zFract="0.97188882"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33704"
                           xFract="0.73598689"
                           y3="1.20676"
                           yFract="0.20478472"
                           z3="1.46494"
                           zFract="0.26556323"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.64757"
                           xFract="0.44928726"
                           y3="0.03699"
                           yFract="0.00627713"
                           z3="2.86641"
                           zFract="0.51962066"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61311"
                           xFract="0.78283541"
                           y3="1.27026"
                           yFract="0.21556055"
                           z3="3.95325"
                           zFract="0.7166422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12591"
                           xFract="0.53046059"
                           y3="2.81367"
                           yFract="0.47747409"
                           z3="5.44914"
                           zFract="0.98781602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26273"
                           xFract="0.72337664"
                           y3="4.6264"
                           yFract="0.7850907"
                           z3="1.35038"
                           zFract="0.24479588"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.21853"
                           xFract="0.54617801"
                           y3="2.96953"
                           yFract="0.50392322"
                           z3="2.78806"
                           zFract="0.50541743"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.46748"
                           xFract="0.7581223"
                           y3="4.68911"
                           yFract="0.79573246"
                           z3="4.27453"
                           zFract="0.7748836"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.549">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.22463"
                           xFract="0.03811926"
                           y3="5.79086"
                           yFract="0.9826972"
                           z3="0.21679"
                           zFract="0.03929953"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53369"
                           xFract="0.26026408"
                           y3="1.77064"
                           yFract="0.30047402"
                           z3="1.39194"
                           zFract="0.25232984"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25445"
                           xFract="0.04317965"
                           y3="5.68352"
                           yFract="0.96448182"
                           z3="2.66369"
                           zFract="0.48287173"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24012"
                           xFract="0.21044585"
                           y3="1.65395"
                           yFract="0.28067196"
                           z3="4.09142"
                           zFract="0.74168955"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.56915"
                           xFract="0.94507346"
                           y3="2.96866"
                           yFract="0.50377558"
                           z3="0.02225"
                           zFract="0.00403346"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68573"
                           xFract="0.28606496"
                           y3="4.22534"
                           yFract="0.71703163"
                           z3="1.30062"
                           zFract="0.23577542"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69757"
                           xFract="0.96686607"
                           y3="3.06448"
                           yFract="0.52003604"
                           z3="2.68605"
                           zFract="0.48692513"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49733"
                           xFract="0.25409386"
                           y3="4.25975"
                           yFract="0.72287094"
                           z3="4.24088"
                           zFract="0.76878355"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76545"
                           xFract="0.46929126"
                           y3="0.09136"
                           yFract="0.01550361"
                           z3="5.36066"
                           zFract="0.97177643"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33976"
                           xFract="0.73644847"
                           y3="1.21224"
                           yFract="0.20571467"
                           z3="1.46564"
                           zFract="0.26569012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.64606"
                           xFract="0.44903102"
                           y3="0.04216"
                           yFract="0.00715447"
                           z3="2.86762"
                           zFract="0.51984001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61767"
                           xFract="0.78360923"
                           y3="1.26624"
                           yFract="0.21487836"
                           z3="3.95557"
                           zFract="0.71706277"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13278"
                           xFract="0.53162641"
                           y3="2.8248"
                           yFract="0.47936283"
                           z3="5.44454"
                           zFract="0.98698213"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25341"
                           xFract="0.72179505"
                           y3="4.62674"
                           yFract="0.7851484"
                           z3="1.35047"
                           zFract="0.24481219"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.23007"
                           xFract="0.54813633"
                           y3="2.97012"
                           yFract="0.50402334"
                           z3="2.79014"
                           zFract="0.50579449"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45472"
                           xFract="0.75595695"
                           y3="4.69172"
                           yFract="0.79617537"
                           z3="4.28253"
                           zFract="0.77633383"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.550">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.23169"
                           xFract="0.03931732"
                           y3="5.78658"
                           yFract="0.98197089"
                           z3="0.21902"
                           zFract="0.03970378"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52784"
                           xFract="0.25927135"
                           y3="1.77544"
                           yFract="0.30128857"
                           z3="1.39825"
                           zFract="0.25347371"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25177"
                           xFract="0.04272486"
                           y3="5.68525"
                           yFract="0.9647754"
                           z3="2.65574"
                           zFract="0.48143056"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23485"
                           xFract="0.20955154"
                           y3="1.65234"
                           yFract="0.28039875"
                           z3="4.09091"
                           zFract="0.7415971"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.56611"
                           xFract="0.94455758"
                           y3="2.96548"
                           yFract="0.50323594"
                           z3="0.02122"
                           zFract="0.00384675"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69349"
                           xFract="0.28738182"
                           y3="4.22264"
                           yFract="0.71657344"
                           z3="1.30376"
                           zFract="0.23634464"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70087"
                           xFract="0.96742608"
                           y3="3.05442"
                           yFract="0.51832888"
                           z3="2.68146"
                           zFract="0.48609306"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49274"
                           xFract="0.25331495"
                           y3="4.26513"
                           yFract="0.72378391"
                           z3="4.23441"
                           zFract="0.76761067"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76655"
                           xFract="0.46947792"
                           y3="0.08144"
                           yFract="0.0138202"
                           z3="5.36082"
                           zFract="0.97180544"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34282"
                           xFract="0.73696775"
                           y3="1.21785"
                           yFract="0.20666668"
                           z3="1.46584"
                           zFract="0.26572638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.64553"
                           xFract="0.44894108"
                           y3="0.04717"
                           yFract="0.00800465"
                           z3="2.8684"
                           zFract="0.5199814"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62173"
                           xFract="0.78429821"
                           y3="1.26221"
                           yFract="0.21419448"
                           z3="3.95866"
                           zFract="0.71762292"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13955"
                           xFract="0.53277527"
                           y3="2.83517"
                           yFract="0.4811226"
                           z3="5.43957"
                           zFract="0.98608118"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24438"
                           xFract="0.72026268"
                           y3="4.6271"
                           yFract="0.78520949"
                           z3="1.35067"
                           zFract="0.24484845"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.24037"
                           xFract="0.54988422"
                           y3="2.97057"
                           yFract="0.5040997"
                           z3="2.79285"
                           zFract="0.50628576"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.44231"
                           xFract="0.753851"
                           y3="4.69379"
                           yFract="0.79652664"
                           z3="4.28923"
                           zFract="0.7775484"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.551">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.23821"
                           xFract="0.04042375"
                           y3="5.78335"
                           yFract="0.98142277"
                           z3="0.22031"
                           zFract="0.03993763"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52174"
                           xFract="0.25823619"
                           y3="1.77916"
                           yFract="0.30191984"
                           z3="1.40435"
                           zFract="0.25457952"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24846"
                           xFract="0.04216316"
                           y3="5.68725"
                           yFract="0.96511479"
                           z3="2.64835"
                           zFract="0.4800909"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2303"
                           xFract="0.20877942"
                           y3="1.6509"
                           yFract="0.28015438"
                           z3="4.09073"
                           zFract="0.74156447"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.56424"
                           xFract="0.94424024"
                           y3="2.96226"
                           yFract="0.50268951"
                           z3="0.0207"
                           zFract="0.00375248"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70071"
                           xFract="0.28860704"
                           y3="4.2199"
                           yFract="0.71610847"
                           z3="1.30709"
                           zFract="0.2369483"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70439"
                           xFract="0.96802342"
                           y3="3.0453"
                           yFract="0.51678123"
                           z3="2.67688"
                           zFract="0.4852628"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4880"
                           xFract="0.25251058"
                           y3="4.26939"
                           yFract="0.72450683"
                           z3="4.22782"
                           zFract="0.76641604"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76745"
                           xFract="0.46963065"
                           y3="0.07298"
                           yFract="0.01238456"
                           z3="5.36176"
                           zFract="0.97197584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34618"
                           xFract="0.73753793"
                           y3="1.22351"
                           yFract="0.20762717"
                           z3="1.46553"
                           zFract="0.26567018"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.64596"
                           xFract="0.44901405"
                           y3="0.05204"
                           yFract="0.00883108"
                           z3="2.86875"
                           zFract="0.52004485"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62527"
                           xFract="0.78489894"
                           y3="1.25816"
                           yFract="0.2135072"
                           z3="3.96249"
                           zFract="0.71831722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14612"
                           xFract="0.53389018"
                           y3="2.8447"
                           yFract="0.48273982"
                           z3="5.43428"
                           zFract="0.98512221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23573"
                           xFract="0.71879479"
                           y3="4.6275"
                           yFract="0.78527737"
                           z3="1.35099"
                           zFract="0.24490646"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.24941"
                           xFract="0.55141829"
                           y3="2.97084"
                           yFract="0.50414552"
                           z3="2.79618"
                           zFract="0.50688942"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.43043"
                           xFract="0.75183499"
                           y3="4.69531"
                           yFract="0.79678459"
                           z3="4.29459"
                           zFract="0.77852006"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.552">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.24417"
                           xFract="0.04143515"
                           y3="5.78112"
                           yFract="0.98104434"
                           z3="0.2207"
                           zFract="0.04000833"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5155"
                           xFract="0.25717728"
                           y3="1.78183"
                           yFract="0.30237294"
                           z3="1.41018"
                           zFract="0.25563637"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24455"
                           xFract="0.04149964"
                           y3="5.68947"
                           yFract="0.96549152"
                           z3="2.64153"
                           zFract="0.47885458"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22649"
                           xFract="0.20813287"
                           y3="1.64962"
                           yFract="0.27993717"
                           z3="4.09092"
                           zFract="0.74159891"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.56354"
                           xFract="0.94412146"
                           y3="2.95904"
                           yFract="0.50214309"
                           z3="0.02065"
                           zFract="0.00374342"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70737"
                           xFract="0.28973723"
                           y3="4.21712"
                           yFract="0.71563671"
                           z3="1.31062"
                           zFract="0.23758821"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70809"
                           xFract="0.9686513"
                           y3="3.03719"
                           yFract="0.51540498"
                           z3="2.67231"
                           zFract="0.48443436"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48311"
                           xFract="0.25168076"
                           y3="4.27254"
                           yFract="0.72504137"
                           z3="4.2211"
                           zFract="0.76519785"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76809"
                           xFract="0.46973926"
                           y3="0.06604"
                           yFract="0.01120685"
                           z3="5.36352"
                           zFract="0.97229489"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34981"
                           xFract="0.73815394"
                           y3="1.22918"
                           yFract="0.20858935"
                           z3="1.46468"
                           zFract="0.26551609"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.64729"
                           xFract="0.44923974"
                           y3="0.05682"
                           yFract="0.00964224"
                           z3="2.86868"
                           zFract="0.52003216"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6283"
                           xFract="0.78541312"
                           y3="1.25407"
                           yFract="0.21281314"
                           z3="3.96704"
                           zFract="0.71914204"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15235"
                           xFract="0.5349474"
                           y3="2.85335"
                           yFract="0.48420771"
                           z3="5.42869"
                           zFract="0.98410886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22755"
                           xFract="0.71740666"
                           y3="4.62798"
                           yFract="0.78535882"
                           z3="1.35145"
                           zFract="0.24498984"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.25719"
                           xFract="0.55273854"
                           y3="2.97092"
                           yFract="0.5041591"
                           z3="2.80013"
                           zFract="0.50760547"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4192"
                           xFract="0.74992928"
                           y3="4.69628"
                           yFract="0.79694919"
                           z3="4.2986"
                           zFract="0.77924699"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.553">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.24954"
                           xFract="0.04234643"
                           y3="5.77981"
                           yFract="0.98082204"
                           z3="0.2202"
                           zFract="0.03991769"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50923"
                           xFract="0.25611327"
                           y3="1.78349"
                           yFract="0.30265464"
                           z3="1.41568"
                           zFract="0.25663341"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24005"
                           xFract="0.040736"
                           y3="5.69186"
                           yFract="0.9658971"
                           z3="2.63529"
                           zFract="0.4777234"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22345"
                           xFract="0.20761698"
                           y3="1.64848"
                           yFract="0.27974371"
                           z3="4.09149"
                           zFract="0.74170224"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.56402"
                           xFract="0.94420291"
                           y3="2.9559"
                           yFract="0.50161024"
                           z3="0.02104"
                           zFract="0.00381412"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71345"
                           xFract="0.29076899"
                           y3="4.21432"
                           yFract="0.71516156"
                           z3="1.31436"
                           zFract="0.2382662"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.71192"
                           xFract="0.96930124"
                           y3="3.03011"
                           yFract="0.51420352"
                           z3="2.66778"
                           zFract="0.48361316"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47808"
                           xFract="0.25082718"
                           y3="4.27457"
                           yFract="0.72538586"
                           z3="4.21422"
                           zFract="0.76395065"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.7684"
                           xFract="0.46979187"
                           y3="0.06066"
                           yFract="0.01029388"
                           z3="5.36611"
                           zFract="0.9727644"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35367"
                           xFract="0.73880897"
                           y3="1.23481"
                           yFract="0.20954475"
                           z3="1.4633"
                           zFract="0.26526593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.64947"
                           xFract="0.44960969"
                           y3="0.06153"
                           yFract="0.01044152"
                           z3="2.8682"
                           zFract="0.51994515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.63082"
                           xFract="0.78584076"
                           y3="1.24995"
                           yFract="0.21211398"
                           z3="3.97229"
                           zFract="0.72009376"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15815"
                           xFract="0.53593165"
                           y3="2.86106"
                           yFract="0.48551608"
                           z3="5.42284"
                           zFract="0.98304837"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21991"
                           xFract="0.71611017"
                           y3="4.62855"
                           yFract="0.78545555"
                           z3="1.35206"
                           zFract="0.24510042"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.26373"
                           xFract="0.55384836"
                           y3="2.97079"
                           yFract="0.50413704"
                           z3="2.8047"
                           zFract="0.50843392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40871"
                           xFract="0.74814915"
                           y3="4.69668"
                           yFract="0.79701707"
                           z3="4.30124"
                           zFract="0.77972557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.554">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.25432"
                           xFract="0.04315759"
                           y3="5.77936"
                           yFract="0.98074567"
                           z3="0.21883"
                           zFract="0.03966934"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50299"
                           xFract="0.25505436"
                           y3="1.78415"
                           yFract="0.30276664"
                           z3="1.42082"
                           zFract="0.25756519"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.2350"
                           xFract="0.03987902"
                           y3="5.69441"
                           yFract="0.96632983"
                           z3="2.62962"
                           zFract="0.47669554"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2212"
                           xFract="0.20723516"
                           y3="1.64746"
                           yFract="0.27957062"
                           z3="4.09244"
                           zFract="0.74187446"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.56563"
                           xFract="0.94447612"
                           y3="2.95288"
                           yFract="0.50109775"
                           z3="0.02186"
                           zFract="0.00396276"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71893"
                           xFract="0.29169894"
                           y3="4.21149"
                           yFract="0.71468131"
                           z3="1.3183"
                           zFract="0.23898044"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.71583"
                           xFract="0.96996476"
                           y3="3.02407"
                           yFract="0.51317855"
                           z3="2.66331"
                           zFract="0.48280284"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47291"
                           xFract="0.24994984"
                           y3="4.27554"
                           yFract="0.72555047"
                           z3="4.20719"
                           zFract="0.76267625"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76834"
                           xFract="0.46978168"
                           y3="0.05685"
                           yFract="0.00964733"
                           z3="5.36952"
                           zFract="0.97338256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35772"
                           xFract="0.73949625"
                           y3="1.24038"
                           yFract="0.21048997"
                           z3="1.46137"
                           zFract="0.26491606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.65245"
                           xFract="0.45011539"
                           y3="0.0662"
                           yFract="0.01123401"
                           z3="2.86732"
                           zFract="0.51978562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.63283"
                           xFract="0.78618186"
                           y3="1.2458"
                           yFract="0.21140973"
                           z3="3.97821"
                           zFract="0.72116693"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16345"
                           xFract="0.53683105"
                           y3="2.86782"
                           yFract="0.48666324"
                           z3="5.41677"
                           zFract="0.98194801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21286"
                           xFract="0.7149138"
                           y3="4.62923"
                           yFract="0.78557094"
                           z3="1.35284"
                           zFract="0.24524182"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.26905"
                           xFract="0.55475116"
                           y3="2.97041"
                           yFract="0.50407255"
                           z3="2.80987"
                           zFract="0.50937113"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39905"
                           xFract="0.74650986"
                           y3="4.69654"
                           yFract="0.79699331"
                           z3="4.30254"
                           zFract="0.77996123"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.555">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.2585"
                           xFract="0.04386693"
                           y3="5.7797"
                           yFract="0.98080337"
                           z3="0.2166"
                           zFract="0.03926509"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49689"
                           xFract="0.2540192"
                           y3="1.78384"
                           yFract="0.30271403"
                           z3="1.42556"
                           zFract="0.25842445"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.22944"
                           xFract="0.0389355"
                           y3="5.69707"
                           yFract="0.96678123"
                           z3="2.62452"
                           zFract="0.47577102"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.21974"
                           xFract="0.2069874"
                           y3="1.64653"
                           yFract="0.2794128"
                           z3="4.0938"
                           zFract="0.742121"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.56839"
                           xFract="0.94494449"
                           y3="2.95004"
                           yFract="0.50061581"
                           z3="0.02309"
                           zFract="0.00418574"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72381"
                           xFract="0.29252706"
                           y3="4.20865"
                           yFract="0.71419937"
                           z3="1.32246"
                           zFract="0.23973456"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.71978"
                           xFract="0.97063507"
                           y3="3.01911"
                           yFract="0.51233684"
                           z3="2.65891"
                           zFract="0.48200521"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4676"
                           xFract="0.24904874"
                           y3="4.27548"
                           yFract="0.72554029"
                           z3="4.19999"
                           zFract="0.76137104"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76784"
                           xFract="0.46969684"
                           y3="0.05461"
                           yFract="0.00926721"
                           z3="5.37374"
                           zFract="0.97414756"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36196"
                           xFract="0.74021577"
                           y3="1.24586"
                           yFract="0.21141992"
                           z3="1.45889"
                           zFract="0.26446649"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.65618"
                           xFract="0.45074836"
                           y3="0.07085"
                           yFract="0.0120231"
                           z3="2.86606"
                           zFract="0.51955721"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.63437"
                           xFract="0.78644319"
                           y3="1.24161"
                           yFract="0.2106987"
                           z3="3.98479"
                           zFract="0.72235975"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16817"
                           xFract="0.53763202"
                           y3="2.87359"
                           yFract="0.4876424"
                           z3="5.4105"
                           zFract="0.98081139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20646"
                           xFract="0.71382773"
                           y3="4.63003"
                           yFract="0.7857067"
                           z3="1.35377"
                           zFract="0.24541041"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27317"
                           xFract="0.55545031"
                           y3="2.96975"
                           yFract="0.50396055"
                           z3="2.81563"
                           zFract="0.5104153"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39028"
                           xFract="0.74502161"
                           y3="4.69584"
                           yFract="0.79687453"
                           z3="4.3025"
                           zFract="0.77995398"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.556">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26206"
                           xFract="0.04447105"
                           y3="5.78078"
                           yFract="0.98098664"
                           z3="0.21353"
                           zFract="0.03870856"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49096"
                           xFract="0.25301289"
                           y3="1.78256"
                           yFract="0.30249682"
                           z3="1.42987"
                           zFract="0.25920576"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.2234"
                           xFract="0.03791053"
                           y3="5.69985"
                           yFract="0.96725299"
                           z3="2.61998"
                           zFract="0.47494801"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.21908"
                           xFract="0.2068754"
                           y3="1.64569"
                           yFract="0.27927026"
                           z3="4.09555"
                           zFract="0.74243824"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.57226"
                           xFract="0.94560122"
                           y3="2.94743"
                           yFract="0.50017289"
                           z3="0.02471"
                           zFract="0.00447941"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72808"
                           xFract="0.29325167"
                           y3="4.20581"
                           yFract="0.71371743"
                           z3="1.32682"
                           zFract="0.24052494"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.72371"
                           xFract="0.97130198"
                           y3="3.01521"
                           yFract="0.51167502"
                           z3="2.6546"
                           zFract="0.4812239"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46217"
                           xFract="0.24812728"
                           y3="4.27444"
                           yFract="0.7253638"
                           z3="4.1926"
                           zFract="0.76003139"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76687"
                           xFract="0.46953223"
                           y3="0.05395"
                           yFract="0.00915521"
                           z3="5.37876"
                           zFract="0.97505758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36636"
                           xFract="0.74096244"
                           y3="1.25126"
                           yFract="0.21233628"
                           z3="1.45587"
                           zFract="0.26391902"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.66061"
                           xFract="0.45150012"
                           y3="0.07553"
                           yFract="0.01281729"
                           z3="2.86444"
                           zFract="0.51926354"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.63543"
                           xFract="0.78662307"
                           y3="1.23739"
                           yFract="0.20998257"
                           z3="3.99202"
                           zFract="0.7236704"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17227"
                           xFract="0.53832779"
                           y3="2.87837"
                           yFract="0.48845355"
                           z3="5.40406"
                           zFract="0.97964395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20074"
                           xFract="0.71285706"
                           y3="4.63094"
                           yFract="0.78586113"
                           z3="1.35488"
                           zFract="0.24561163"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27613"
                           xFract="0.55595262"
                           y3="2.96877"
                           yFract="0.50379425"
                           z3="2.82198"
                           zFract="0.51156642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38244"
                           xFract="0.74369118"
                           y3="4.69459"
                           yFract="0.7966624"
                           z3="4.30115"
                           zFract="0.77970925"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.557">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26502"
                           xFract="0.04497336"
                           y3="5.78253"
                           yFract="0.98128361"
                           z3="0.20963"
                           zFract="0.03800157"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48528"
                           xFract="0.252049"
                           y3="1.78032"
                           yFract="0.30211669"
                           z3="1.43372"
                           zFract="0.25990369"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.2169"
                           xFract="0.03680749"
                           y3="5.70272"
                           yFract="0.96774002"
                           z3="2.61599"
                           zFract="0.47422471"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.21925"
                           xFract="0.20690425"
                           y3="1.64491"
                           yFract="0.27913789"
                           z3="4.09769"
                           zFract="0.74282617"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.57724"
                           xFract="0.94644632"
                           y3="2.9451"
                           yFract="0.4997775"
                           z3="0.0267"
                           zFract="0.00484016"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73171"
                           xFract="0.29386768"
                           y3="4.20297"
                           yFract="0.71323549"
                           z3="1.3314"
                           zFract="0.24135519"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.72758"
                           xFract="0.97195871"
                           y3="3.01239"
                           yFract="0.51119647"
                           z3="2.65041"
                           zFract="0.48046434"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45661"
                           xFract="0.24718376"
                           y3="4.27247"
                           yFract="0.72502949"
                           z3="4.18502"
                           zFract="0.75865729"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.7654"
                           xFract="0.46928277"
                           y3="0.05483"
                           yFract="0.00930454"
                           z3="5.38456"
                           zFract="0.976109"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3709"
                           xFract="0.74173287"
                           y3="1.25657"
                           yFract="0.21323738"
                           z3="1.45231"
                           zFract="0.26327367"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.66569"
                           xFract="0.45236219"
                           y3="0.08023"
                           yFract="0.01361487"
                           z3="2.86249"
                           zFract="0.51891004"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.63604"
                           xFract="0.78672659"
                           y3="1.23317"
                           yFract="0.20926645"
                           z3="3.99989"
                           zFract="0.72509706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17569"
                           xFract="0.53890815"
                           y3="2.88214"
                           yFract="0.48909331"
                           z3="5.39749"
                           zFract="0.97845295"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19576"
                           xFract="0.71201196"
                           y3="4.63195"
                           yFract="0.78603252"
                           z3="1.35614"
                           zFract="0.24584004"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27795"
                           xFract="0.55626147"
                           y3="2.96745"
                           yFract="0.50357025"
                           z3="2.82888"
                           zFract="0.51281725"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37557"
                           xFract="0.74252536"
                           y3="4.69282"
                           yFract="0.79636204"
                           z3="4.29849"
                           zFract="0.77922705"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.558">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26737"
                           xFract="0.04537215"
                           y3="5.78491"
                           yFract="0.9816875"
                           z3="0.20489"
                           zFract="0.03714231"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4799"
                           xFract="0.25113603"
                           y3="1.77712"
                           yFract="0.30157366"
                           z3="1.4371"
                           zFract="0.26051641"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.20997"
                           xFract="0.03563148"
                           y3="5.70567"
                           yFract="0.96824063"
                           z3="2.61254"
                           zFract="0.47359929"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22025"
                           xFract="0.20707395"
                           y3="1.64419"
                           yFract="0.27901571"
                           z3="4.10022"
                           zFract="0.74328481"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.58329"
                           xFract="0.94747299"
                           y3="2.9431"
                           yFract="0.4994381"
                           z3="0.02907"
                           zFract="0.00526979"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73469"
                           xFract="0.29437338"
                           y3="4.20015"
                           yFract="0.71275694"
                           z3="1.33619"
                           zFract="0.24222352"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73131"
                           xFract="0.97259168"
                           y3="3.01064"
                           yFract="0.5108995"
                           z3="2.64638"
                           zFract="0.47973378"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45095"
                           xFract="0.24622327"
                           y3="4.26963"
                           yFract="0.72454755"
                           z3="4.17723"
                           zFract="0.75724513"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.7634"
                           xFract="0.46894338"
                           y3="0.05723"
                           yFract="0.00971181"
                           z3="5.39112"
                           zFract="0.9772982"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37557"
                           xFract="0.74252536"
                           y3="1.26181"
                           yFract="0.2141266"
                           z3="1.44819"
                           zFract="0.2625268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.67138"
                           xFract="0.45332777"
                           y3="0.08499"
                           yFract="0.01442263"
                           z3="2.86022"
                           zFract="0.51849854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.63622"
                           xFract="0.78675713"
                           y3="1.22895"
                           yFract="0.20855032"
                           z3="4.0084"
                           zFract="0.72663975"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1784"
                           xFract="0.53936803"
                           y3="2.88489"
                           yFract="0.48955998"
                           z3="5.39082"
                           zFract="0.97724381"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19153"
                           xFract="0.71129414"
                           y3="4.63305"
                           yFract="0.78621919"
                           z3="1.35756"
                           zFract="0.24609746"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27866"
                           xFract="0.55638195"
                           y3="2.96573"
                           yFract="0.50327837"
                           z3="2.83634"
                           zFract="0.51416959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36968"
                           xFract="0.74152583"
                           y3="4.69053"
                           yFract="0.79597343"
                           z3="4.29456"
                           zFract="0.77851462"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.559">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26911"
                           xFract="0.04566742"
                           y3="5.78783"
                           yFract="0.98218301"
                           z3="0.19933"
                           zFract="0.03613439"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47487"
                           xFract="0.25028245"
                           y3="1.77295"
                           yFract="0.30086602"
                           z3="1.43999"
                           zFract="0.26104031"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.20266"
                           xFract="0.03439099"
                           y3="5.70872"
                           yFract="0.96875821"
                           z3="2.60963"
                           zFract="0.47307177"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22208"
                           xFract="0.2073845"
                           y3="1.64351"
                           yFract="0.27890031"
                           z3="4.10311"
                           zFract="0.74380871"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.59041"
                           xFract="0.94868124"
                           y3="2.94149"
                           yFract="0.49916489"
                           z3="0.03178"
                           zFract="0.00576105"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73702"
                           xFract="0.29476877"
                           y3="4.19735"
                           yFract="0.71228178"
                           z3="1.34118"
                           zFract="0.24312811"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73487"
                           xFract="0.97319581"
                           y3="3.00995"
                           yFract="0.51078241"
                           z3="2.64252"
                           zFract="0.47903405"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44522"
                           xFract="0.2452509"
                           y3="4.26598"
                           yFract="0.72392816"
                           z3="4.16924"
                           zFract="0.75579671"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76086"
                           xFract="0.46851234"
                           y3="0.06109"
                           yFract="0.01036685"
                           z3="5.3984"
                           zFract="0.97861791"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38038"
                           xFract="0.7433416"
                           y3="1.26698"
                           yFract="0.21500394"
                           z3="1.44353"
                           zFract="0.26168204"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.67763"
                           xFract="0.45438838"
                           y3="0.08981"
                           yFract="0.01524057"
                           z3="2.85766"
                           zFract="0.51803446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.63598"
                           xFract="0.7867164"
                           y3="1.22477"
                           yFract="0.20784099"
                           z3="4.01754"
                           zFract="0.72829664"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18038"
                           xFract="0.53970404"
                           y3="2.88661"
                           yFract="0.48985186"
                           z3="5.3841"
                           zFract="0.97602562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.18809"
                           xFract="0.71071038"
                           y3="4.63422"
                           yFract="0.78641774"
                           z3="1.35913"
                           zFract="0.24638207"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27826"
                           xFract="0.55631407"
                           y3="2.96356"
                           yFract="0.50291012"
                           z3="2.8443"
                           zFract="0.51561257"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36478"
                           xFract="0.74069431"
                           y3="4.68775"
                           yFract="0.79550167"
                           z3="4.28937"
                           zFract="0.77757378"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.560">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.27022"
                           xFract="0.04585579"
                           y3="5.79126"
                           yFract="0.98276508"
                           z3="0.19294"
                           zFract="0.03497602"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47022"
                           xFract="0.24949335"
                           y3="1.76781"
                           yFract="0.29999377"
                           z3="1.44238"
                           zFract="0.26147357"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.19499"
                           xFract="0.03308941"
                           y3="5.71185"
                           yFract="0.96928936"
                           z3="2.60725"
                           zFract="0.47264033"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22476"
                           xFract="0.20783929"
                           y3="1.64285"
                           yFract="0.27878831"
                           z3="4.10634"
                           zFract="0.74439424"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.59857"
                           xFract="0.95006598"
                           y3="2.94033"
                           yFract="0.49896804"
                           z3="0.03483"
                           zFract="0.00631396"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73866"
                           xFract="0.29504708"
                           y3="4.19459"
                           yFract="0.71181342"
                           z3="1.34638"
                           zFract="0.24407076"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73817"
                           xFract="0.97375581"
                           y3="3.01034"
                           yFract="0.51084859"
                           z3="2.63888"
                           zFract="0.47837419"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43944"
                           xFract="0.24427005"
                           y3="4.26159"
                           yFract="0.72318318"
                           z3="4.16104"
                           zFract="0.75431022"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75779"
                           xFract="0.46799137"
                           y3="0.06637"
                           yFract="0.01126285"
                           z3="5.40637"
                           zFract="0.98006271"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3853"
                           xFract="0.74417652"
                           y3="1.27212"
                           yFract="0.21587618"
                           z3="1.43834"
                           zFract="0.2607412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.68441"
                           xFract="0.45553893"
                           y3="0.09469"
                           yFract="0.0160687"
                           z3="2.85483"
                           zFract="0.51752144"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.63534"
                           xFract="0.7866078"
                           y3="1.22066"
                           yFract="0.20714353"
                           z3="4.02731"
                           zFract="0.73006774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18159"
                           xFract="0.53990937"
                           y3="2.8873"
                           yFract="0.48996895"
                           z3="5.37738"
                           zFract="0.97480742"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.18546"
                           xFract="0.71026407"
                           y3="4.63541"
                           yFract="0.78661968"
                           z3="1.36083"
                           zFract="0.24669024"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27679"
                           xFract="0.55606462"
                           y3="2.96091"
                           yFract="0.50246042"
                           z3="2.85273"
                           zFract="0.51714076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36089"
                           xFract="0.74003419"
                           y3="4.68449"
                           yFract="0.79494845"
                           z3="4.28298"
                           zFract="0.77641541"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.561">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.2707"
                           xFract="0.04593724"
                           y3="5.79513"
                           yFract="0.98342181"
                           z3="0.18574"
                           zFract="0.03367081"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46601"
                           xFract="0.24877892"
                           y3="1.7617"
                           yFract="0.29895692"
                           z3="1.44425"
                           zFract="0.26181256"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.18699"
                           xFract="0.03173182"
                           y3="5.71507"
                           yFract="0.96983579"
                           z3="2.60541"
                           zFract="0.47230677"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22828"
                           xFract="0.20843663"
                           y3="1.64222"
                           yFract="0.2786814"
                           z3="4.10989"
                           zFract="0.74503778"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60773"
                           xFract="0.95162041"
                           y3="2.93968"
                           yFract="0.49885773"
                           z3="0.0382"
                           zFract="0.00692487"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73961"
                           xFract="0.29520829"
                           y3="4.19188"
                           yFract="0.71135354"
                           z3="1.35175"
                           zFract="0.24504423"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74116"
                           xFract="0.97426321"
                           y3="3.01179"
                           yFract="0.51109466"
                           z3="2.63551"
                           zFract="0.47776328"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43366"
                           xFract="0.24328919"
                           y3="4.25652"
                           yFract="0.72232281"
                           z3="4.15266"
                           zFract="0.7527911"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.7542"
                           xFract="0.46738215"
                           y3="0.07298"
                           yFract="0.01238456"
                           z3="5.41497"
                           zFract="0.98162171"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39033"
                           xFract="0.7450301"
                           y3="1.27722"
                           yFract="0.21674164"
                           z3="1.43261"
                           zFract="0.25970247"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.69166"
                           xFract="0.45676924"
                           y3="0.09965"
                           yFract="0.0169104"
                           z3="2.85176"
                           zFract="0.51696492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.63432"
                           xFract="0.78643471"
                           y3="1.21666"
                           yFract="0.20646473"
                           z3="4.03772"
                           zFract="0.73195486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18203"
                           xFract="0.53998404"
                           y3="2.88695"
                           yFract="0.48990956"
                           z3="5.37073"
                           zFract="0.97360191"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.18367"
                           xFract="0.70996031"
                           y3="4.6366"
                           yFract="0.78682162"
                           z3="1.36262"
                           zFract="0.24701473"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27424"
                           xFract="0.55563189"
                           y3="2.95772"
                           yFract="0.50191909"
                           z3="2.86157"
                           zFract="0.51874327"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3580"
                           xFract="0.73954376"
                           y3="4.6808"
                           yFract="0.79432227"
                           z3="4.27542"
                           zFract="0.77504494"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.562">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.27053"
                           xFract="0.04590839"
                           y3="5.79936"
                           yFract="0.98413963"
                           z3="0.17772"
                           zFract="0.03221695"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46228"
                           xFract="0.24814595"
                           y3="1.75463"
                           yFract="0.29775715"
                           z3="1.44561"
                           zFract="0.2620591"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.17873"
                           xFract="0.03033012"
                           y3="5.71837"
                           yFract="0.97039579"
                           z3="2.60409"
                           zFract="0.47206749"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23264"
                           xFract="0.20917651"
                           y3="1.6416"
                           yFract="0.27857619"
                           z3="4.11371"
                           zFract="0.74573027"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61784"
                           xFract="0.95333606"
                           y3="2.93959"
                           yFract="0.49884246"
                           z3="0.04186"
                           zFract="0.00758835"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73987"
                           xFract="0.29525241"
                           y3="4.18924"
                           yFract="0.71090553"
                           z3="1.35729"
                           zFract="0.24604851"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74377"
                           xFract="0.97470612"
                           y3="3.01427"
                           yFract="0.51151551"
                           z3="2.63245"
                           zFract="0.47720856"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42792"
                           xFract="0.24231513"
                           y3="4.25087"
                           yFract="0.72136402"
                           z3="4.1441"
                           zFract="0.75123934"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75013"
                           xFract="0.46669148"
                           y3="0.08086"
                           yFract="0.01372178"
                           z3="5.42415"
                           zFract="0.98328585"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39544"
                           xFract="0.74589725"
                           y3="1.28233"
                           yFract="0.2176088"
                           z3="1.42639"
                           zFract="0.25857491"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.69935"
                           xFract="0.45807422"
                           y3="0.10467"
                           yFract="0.01776229"
                           z3="2.84849"
                           zFract="0.51637213"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.63294"
                           xFract="0.78620052"
                           y3="1.21282"
                           yFract="0.20581309"
                           z3="4.04874"
                           zFract="0.73395256"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18169"
                           xFract="0.53992634"
                           y3="2.88559"
                           yFract="0.48967877"
                           z3="5.36423"
                           zFract="0.9724236"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.18271"
                           xFract="0.7097974"
                           y3="4.63773"
                           yFract="0.78701338"
                           z3="1.36449"
                           zFract="0.24735373"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27065"
                           xFract="0.55502267"
                           y3="2.95394"
                           yFract="0.50127763"
                           z3="2.87076"
                           zFract="0.52040922"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35608"
                           xFract="0.73921794"
                           y3="4.67671"
                           yFract="0.7936282"
                           z3="4.26675"
                           zFract="0.77347324"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.563">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.2697"
                           xFract="0.04576754"
                           y3="5.80388"
                           yFract="0.98490667"
                           z3="0.16894"
                           zFract="0.03062532"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45905"
                           xFract="0.24759783"
                           y3="1.74661"
                           yFract="0.29639618"
                           z3="1.44645"
                           zFract="0.26221137"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.17027"
                           xFract="0.02889447"
                           y3="5.72176"
                           yFract="0.97097107"
                           z3="2.60331"
                           zFract="0.47192609"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23782"
                           xFract="0.21005554"
                           y3="1.6410"
                           yFract="0.27847437"
                           z3="4.11774"
                           zFract="0.74646082"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.62886"
                           xFract="0.95520613"
                           y3="2.94014"
                           yFract="0.4989358"
                           z3="0.04578"
                           zFract="0.00829896"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73942"
                           xFract="0.29517605"
                           y3="4.18671"
                           yFract="0.7104762"
                           z3="1.36296"
                           zFract="0.24707637"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74593"
                           xFract="0.97507267"
                           y3="3.01775"
                           yFract="0.51210606"
                           z3="2.62973"
                           zFract="0.47671549"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42229"
                           xFract="0.24135973"
                           y3="4.24472"
                           yFract="0.72032038"
                           z3="4.13542"
                           zFract="0.74966584"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.74562"
                           xFract="0.46592615"
                           y3="0.08988"
                           yFract="0.01525245"
                           z3="5.43385"
                           zFract="0.98504426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40064"
                           xFract="0.74677968"
                           y3="1.28744"
                           yFract="0.21847596"
                           z3="1.41968"
                           zFract="0.25735853"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.70742"
                           xFract="0.45944368"
                           y3="0.10974"
                           yFract="0.01862266"
                           z3="2.84503"
                           zFract="0.51574491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.63123"
                           xFract="0.78591034"
                           y3="1.20919"
                           yFract="0.20519709"
                           z3="4.06035"
                           zFract="0.73605721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18057"
                           xFract="0.53973628"
                           y3="2.88323"
                           yFract="0.48927828"
                           z3="5.35796"
                           zFract="0.97128698"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.18261"
                           xFract="0.70978044"
                           y3="4.63875"
                           yFract="0.78718647"
                           z3="1.36638"
                           zFract="0.24769634"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.26603"
                           xFract="0.55423867"
                           y3="2.94953"
                           yFract="0.50052926"
                           z3="2.88018"
                           zFract="0.52211687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35513"
                           xFract="0.73905673"
                           y3="4.67224"
                           yFract="0.79286965"
                           z3="4.25705"
                           zFract="0.77171484"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.564">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.2682"
                           xFract="0.045513"
                           y3="5.80859"
                           yFract="0.98570594"
                           z3="0.15942"
                           zFract="0.02889954"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45634"
                           xFract="0.24713794"
                           y3="1.7377"
                           yFract="0.29488417"
                           z3="1.44679"
                           zFract="0.26227301"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16167"
                           xFract="0.02743507"
                           y3="5.72524"
                           yFract="0.97156162"
                           z3="2.60305"
                           zFract="0.47187895"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24378"
                           xFract="0.21106694"
                           y3="1.64042"
                           yFract="0.27837595"
                           z3="4.12193"
                           zFract="0.74722038"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.6407"
                           xFract="0.95721535"
                           y3="2.94137"
                           yFract="0.49914452"
                           z3="0.04993"
                           zFract="0.00905127"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73826"
                           xFract="0.2949792"
                           y3="4.1843"
                           yFract="0.71006722"
                           z3="1.36873"
                           zFract="0.24812235"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74757"
                           xFract="0.97535097"
                           y3="3.02218"
                           yFract="0.51285782"
                           z3="2.62741"
                           zFract="0.47629492"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41682"
                           xFract="0.24043148"
                           y3="4.23819"
                           yFract="0.71921225"
                           z3="4.12663"
                           zFract="0.7480724"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.74074"
                           xFract="0.46509802"
                           y3="0.09992"
                           yFract="0.01695622"
                           z3="5.44398"
                           zFract="0.98688062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40589"
                           xFract="0.7476706"
                           y3="1.2926"
                           yFract="0.2193516"
                           z3="1.41253"
                           zFract="0.25606238"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.71581"
                           xFract="0.46086745"
                           y3="0.11483"
                           yFract="0.01948642"
                           z3="2.84145"
                           zFract="0.51509593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62923"
                           xFract="0.78557094"
                           y3="1.20583"
                           yFract="0.20462691"
                           z3="4.07253"
                           zFract="0.73826519"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1787"
                           xFract="0.53941894"
                           y3="2.87991"
                           yFract="0.48871489"
                           z3="5.35204"
                           zFract="0.9702138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.18334"
                           xFract="0.70990431"
                           y3="4.6396"
                           yFract="0.78733071"
                           z3="1.36825"
                           zFract="0.24803534"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.26042"
                           xFract="0.55328666"
                           y3="2.94444"
                           yFract="0.4996655"
                           z3="2.88972"
                           zFract="0.52384628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3551"
                           xFract="0.73905164"
                           y3="4.66745"
                           yFract="0.7920568"
                           z3="4.24643"
                           zFract="0.76978965"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s10s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s13s14;s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.565">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26603"
                           xFract="0.04514475"
                           y3="5.81339"
                           yFract="0.98652049"
                           z3="0.14922"
                           zFract="0.02705049"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45417"
                           xFract="0.2467697"
                           y3="1.72796"
                           yFract="0.29323131"
                           z3="1.44666"
                           zFract="0.26224944"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15302"
                           xFract="0.02596718"
                           y3="5.72882"
                           yFract="0.97216914"
                           z3="2.60332"
                           zFract="0.4719279"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25047"
                           xFract="0.21220222"
                           y3="1.63987"
                           yFract="0.27828261"
                           z3="4.12618"
                           zFract="0.74799082"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.65327"
                           xFract="0.95934845"
                           y3="2.94334"
                           yFract="0.49947883"
                           z3="0.05426"
                           zFract="0.00983621"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73643"
                           xFract="0.29466865"
                           y3="4.18206"
                           yFract="0.7096871"
                           z3="1.37454"
                           zFract="0.24917558"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74864"
                           xFract="0.97553255"
                           y3="3.02746"
                           yFract="0.51375382"
                           z3="2.62552"
                           zFract="0.4759523"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41161"
                           xFract="0.23954735"
                           y3="4.23141"
                           yFract="0.7180617"
                           z3="4.11781"
                           zFract="0.74647351"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.73558"
                           xFract="0.46422238"
                           y3="0.11082"
                           yFract="0.01880593"
                           z3="5.45446"
                           zFract="0.98878042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41117"
                           xFract="0.7485666"
                           y3="1.2978"
                           yFract="0.22023403"
                           z3="1.40499"
                           zFract="0.25469554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72445"
                           xFract="0.46233364"
                           y3="0.11991"
                           yFract="0.02034848"
                           z3="2.83778"
                           zFract="0.51443063"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62695"
                           xFract="0.78518403"
                           y3="1.20281"
                           yFract="0.20411442"
                           z3="4.08521"
                           zFract="0.74056381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17609"
                           xFract="0.53897603"
                           y3="2.87569"
                           yFract="0.48799876"
                           z3="5.34657"
                           zFract="0.96922221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.18488"
                           xFract="0.71016565"
                           y3="4.64022"
                           yFract="0.78743592"
                           z3="1.37004"
                           zFract="0.24835983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.25384"
                           xFract="0.55217005"
                           y3="2.93863"
                           yFract="0.49867955"
                           z3="2.89923"
                           zFract="0.52557024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35597"
                           xFract="0.73919928"
                           y3="4.66238"
                           yFract="0.79119643"
                           z3="4.2350"
                           zFract="0.76771763"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.566">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.2632"
                           xFract="0.04466451"
                           y3="5.81818"
                           yFract="0.98733335"
                           z3="0.13844"
                           zFract="0.0250963"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45252"
                           xFract="0.2464897"
                           y3="1.71748"
                           yFract="0.29145287"
                           z3="1.44609"
                           zFract="0.26214611"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14441"
                           xFract="0.02450608"
                           y3="5.7325"
                           yFract="0.97279363"
                           z3="2.6041"
                           zFract="0.4720693"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25782"
                           xFract="0.2134495"
                           y3="1.63934"
                           yFract="0.27819267"
                           z3="4.13042"
                           zFract="0.74875944"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66645"
                           xFract="0.96158507"
                           y3="2.94609"
                           yFract="0.4999455"
                           z3="0.05874"
                           zFract="0.01064834"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73394"
                           xFract="0.2942461"
                           y3="4.18001"
                           yFract="0.70933922"
                           z3="1.38035"
                           zFract="0.25022881"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74907"
                           xFract="0.97560552"
                           y3="3.0335"
                           yFract="0.5147788"
                           z3="2.62409"
                           zFract="0.47569307"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40671"
                           xFract="0.23871583"
                           y3="4.22451"
                           yFract="0.71689078"
                           z3="4.10903"
                           zFract="0.74488188"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.73023"
                           xFract="0.46331449"
                           y3="0.12239"
                           yFract="0.02076933"
                           z3="5.46518"
                           zFract="0.99072374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41646"
                           xFract="0.74946431"
                           y3="1.30306"
                           yFract="0.22112664"
                           z3="1.39712"
                           zFract="0.25326887"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.73327"
                           xFract="0.46383038"
                           y3="0.12494"
                           yFract="0.02120206"
                           z3="2.83406"
                           zFract="0.51375627"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62444"
                           xFract="0.78475809"
                           y3="1.2002"
                           yFract="0.20367151"
                           z3="4.09832"
                           zFract="0.74294038"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17279"
                           xFract="0.53841603"
                           y3="2.87065"
                           yFract="0.48714348"
                           z3="5.3417"
                           zFract="0.96833938"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.18719"
                           xFract="0.71055765"
                           y3="4.64055"
                           yFract="0.78749192"
                           z3="1.37171"
                           zFract="0.24866256"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.24638"
                           xFract="0.5509041"
                           y3="2.9321"
                           yFract="0.49757142"
                           z3="2.90855"
                           zFract="0.52725977"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35769"
                           xFract="0.73949116"
                           y3="4.65708"
                           yFract="0.79029703"
                           z3="4.22291"
                           zFract="0.76552596"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.567">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.25972"
                           xFract="0.04407396"
                           y3="5.82282"
                           yFract="0.98812075"
                           z3="0.12716"
                           zFract="0.02305147"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45137"
                           xFract="0.24629455"
                           y3="1.7064"
                           yFract="0.28957262"
                           z3="1.44514"
                           zFract="0.2619739"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13596"
                           xFract="0.02307214"
                           y3="5.73627"
                           yFract="0.97343339"
                           z3="2.60538"
                           zFract="0.47230134"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26574"
                           xFract="0.21479351"
                           y3="1.63885"
                           yFract="0.27810952"
                           z3="4.13454"
                           zFract="0.74950632"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.68008"
                           xFract="0.96389806"
                           y3="2.94965"
                           yFract="0.50054962"
                           z3="0.06332"
                           zFract="0.0114786"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73084"
                           xFract="0.29372004"
                           y3="4.17821"
                           yFract="0.70903376"
                           z3="1.38609"
                           zFract="0.25126936"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74882"
                           xFract="0.9755631"
                           y3="3.04017"
                           yFract="0.51591068"
                           z3="2.62315"
                           zFract="0.47552267"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40223"
                           xFract="0.23795559"
                           y3="4.21764"
                           yFract="0.71572496"
                           z3="4.10038"
                           zFract="0.74331382"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.72481"
                           xFract="0.46239473"
                           y3="0.13441"
                           yFract="0.0228091"
                           z3="5.47602"
                           zFract="0.9926888"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42174"
                           xFract="0.75036031"
                           y3="1.30838"
                           yFract="0.22202943"
                           z3="1.38901"
                           zFract="0.25179869"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.74219"
                           xFract="0.46534408"
                           y3="0.12988"
                           yFract="0.02204037"
                           z3="2.83035"
                           zFract="0.51308373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62175"
                           xFract="0.7843016"
                           y3="1.19807"
                           yFract="0.20331005"
                           z3="4.11175"
                           zFract="0.74537496"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16884"
                           xFract="0.53774572"
                           y3="2.86489"
                           yFract="0.48616602"
                           z3="5.33754"
                           zFract="0.96758525"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19022"
                           xFract="0.71107184"
                           y3="4.64053"
                           yFract="0.78748853"
                           z3="1.37318"
                           zFract="0.24892904"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.2381"
                           xFract="0.549499"
                           y3="2.92482"
                           yFract="0.49633602"
                           z3="2.91748"
                           zFract="0.52887859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36017"
                           xFract="0.73991201"
                           y3="4.65159"
                           yFract="0.78936539"
                           z3="4.21033"
                           zFract="0.76324547"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.568">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.25564"
                           xFract="0.04338159"
                           y3="5.8272"
                           yFract="0.98886402"
                           z3="0.11553"
                           zFract="0.02094319"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45068"
                           xFract="0.24617745"
                           y3="1.69486"
                           yFract="0.2876143"
                           z3="1.44387"
                           zFract="0.26174367"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12778"
                           xFract="0.02168401"
                           y3="5.74015"
                           yFract="0.97409181"
                           z3="2.60714"
                           zFract="0.47262039"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27409"
                           xFract="0.21621049"
                           y3="1.63839"
                           yFract="0.27803146"
                           z3="4.13844"
                           zFract="0.7502133"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.69402"
                           xFract="0.96626365"
                           y3="2.95402"
                           yFract="0.5012912"
                           z3="0.06791"
                           zFract="0.01231067"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72719"
                           xFract="0.29310064"
                           y3="4.17668"
                           yFract="0.70877413"
                           z3="1.39169"
                           zFract="0.25228452"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74787"
                           xFract="0.97540188"
                           y3="3.04733"
                           yFract="0.51712572"
                           z3="2.6227"
                           zFract="0.47544109"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39823"
                           xFract="0.2372768"
                           y3="4.21097"
                           yFract="0.71459307"
                           z3="4.09196"
                           zFract="0.74178744"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.71943"
                           xFract="0.46148176"
                           y3="0.14664"
                           yFract="0.02488451"
                           z3="5.48686"
                           zFract="0.99465387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42697"
                           xFract="0.75124783"
                           y3="1.31376"
                           yFract="0.22294241"
                           z3="1.38074"
                           zFract="0.25029951"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.75113"
                           xFract="0.46686118"
                           y3="0.13466"
                           yFract="0.02285153"
                           z3="2.82669"
                           zFract="0.51242025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61891"
                           xFract="0.78381966"
                           y3="1.19647"
                           yFract="0.20303853"
                           z3="4.12539"
                           zFract="0.74784761"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16433"
                           xFract="0.53698038"
                           y3="2.85856"
                           yFract="0.48509184"
                           z3="5.33423"
                           zFract="0.96698522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19388"
                           xFract="0.71169293"
                           y3="4.64011"
                           yFract="0.78741726"
                           z3="1.37439"
                           zFract="0.24914839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.22911"
                           xFract="0.54797342"
                           y3="2.91681"
                           yFract="0.49497674"
                           z3="2.92585"
                           zFract="0.5303959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36334"
                           xFract="0.74044995"
                           y3="4.64596"
                           yFract="0.78840999"
                           z3="4.19742"
                           zFract="0.76090515"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.569">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.25099"
                           xFract="0.04259249"
                           y3="5.83117"
                           yFract="0.98953772"
                           z3="0.10365"
                           zFract="0.01878959"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45038"
                           xFract="0.24612654"
                           y3="1.68306"
                           yFract="0.28561187"
                           z3="1.44237"
                           zFract="0.26147175"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11997"
                           xFract="0.02035867"
                           y3="5.74413"
                           yFract="0.97476721"
                           z3="2.60935"
                           zFract="0.47302101"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28274"
                           xFract="0.21767838"
                           y3="1.63797"
                           yFract="0.27796019"
                           z3="4.14202"
                           zFract="0.75086228"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70809"
                           xFract="0.9686513"
                           y3="2.9592"
                           yFract="0.50217024"
                           z3="0.07247"
                           zFract="0.01313731"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72307"
                           xFract="0.29240148"
                           y3="4.17547"
                           yFract="0.70856879"
                           z3="1.39709"
                           zFract="0.25326343"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74618"
                           xFract="0.97511509"
                           y3="3.0548"
                           yFract="0.51839337"
                           z3="2.62274"
                           zFract="0.47544834"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39481"
                           xFract="0.23669643"
                           y3="4.20466"
                           yFract="0.71352228"
                           z3="4.08387"
                           zFract="0.7403209"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.71422"
                           xFract="0.46059763"
                           y3="0.15881"
                           yFract="0.02694973"
                           z3="5.49755"
                           zFract="0.99659175"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43213"
                           xFract="0.75212347"
                           y3="1.3192"
                           yFract="0.22386556"
                           z3="1.37241"
                           zFract="0.24878946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.76001"
                           xFract="0.4683681"
                           y3="0.13924"
                           yFract="0.02362875"
                           z3="2.82315"
                           zFract="0.51177852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61597"
                           xFract="0.78332075"
                           y3="1.19548"
                           yFract="0.20287053"
                           z3="4.13912"
                           zFract="0.75033657"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15932"
                           xFract="0.5361302"
                           y3="2.85179"
                           yFract="0.48394298"
                           z3="5.33189"
                           zFract="0.96656103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19807"
                           xFract="0.71240397"
                           y3="4.63925"
                           yFract="0.78727132"
                           z3="1.37529"
                           zFract="0.24931154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.21952"
                           xFract="0.54634602"
                           y3="2.90811"
                           yFract="0.49350037"
                           z3="2.93347"
                           zFract="0.53177724"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3671"
                           xFract="0.74108801"
                           y3="4.64024"
                           yFract="0.78743932"
                           z3="4.18437"
                           zFract="0.75853946"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.570">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.24586"
                           xFract="0.04172194"
                           y3="5.83462"
                           yFract="0.99012318"
                           z3="0.09168"
                           zFract="0.01661968"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45039"
                           xFract="0.24612824"
                           y3="1.67118"
                           yFract="0.28359586"
                           z3="1.44073"
                           zFract="0.26117446"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11265"
                           xFract="0.01911648"
                           y3="5.74822"
                           yFract="0.97546128"
                           z3="2.61197"
                           zFract="0.47349597"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29155"
                           xFract="0.21917342"
                           y3="1.6376"
                           yFract="0.2778974"
                           z3="4.14517"
                           zFract="0.75143331"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.72214"
                           xFract="0.97103555"
                           y3="2.96515"
                           yFract="0.50317994"
                           z3="0.07693"
                           zFract="0.01394581"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71856"
                           xFract="0.29163615"
                           y3="4.17463"
                           yFract="0.70842625"
                           z3="1.40223"
                           zFract="0.2541952"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74376"
                           xFract="0.97470442"
                           y3="3.06241"
                           yFract="0.51968477"
                           z3="2.62325"
                           zFract="0.4755408"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39204"
                           xFract="0.23622637"
                           y3="4.19886"
                           yFract="0.71253803"
                           z3="4.0762"
                           zFract="0.73893048"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.7093"
                           xFract="0.45976272"
                           y3="0.17068"
                           yFract="0.02896405"
                           z3="5.50799"
                           zFract="0.9984843"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4372"
                           xFract="0.75298384"
                           y3="1.32467"
                           yFract="0.22479381"
                           z3="1.36412"
                           zFract="0.24728665"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.76877"
                           xFract="0.46985465"
                           y3="0.14355"
                           yFract="0.02436014"
                           z3="2.81978"
                           zFract="0.51116761"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61296"
                           xFract="0.78280996"
                           y3="1.19513"
                           yFract="0.20281114"
                           z3="4.15279"
                           zFract="0.75281466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15391"
                           xFract="0.53521213"
                           y3="2.84475"
                           yFract="0.48274831"
                           z3="5.33062"
                           zFract="0.9663308"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2027"
                           xFract="0.71318967"
                           y3="4.63791"
                           yFract="0.78704392"
                           z3="1.37581"
                           zFract="0.24940581"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.20945"
                           xFract="0.54463716"
                           y3="2.89877"
                           yFract="0.49191539"
                           z3="2.94016"
                           zFract="0.53299"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37136"
                           xFract="0.74181093"
                           y3="4.63446"
                           yFract="0.78645846"
                           z3="4.17138"
                           zFract="0.75618464"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.571">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.24031"
                           xFract="0.04078012"
                           y3="5.83744"
                           yFract="0.99060173"
                           z3="0.07977"
                           zFract="0.01446065"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45061"
                           xFract="0.24616558"
                           y3="1.65942"
                           yFract="0.28160021"
                           z3="1.43904"
                           zFract="0.26086809"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10592"
                           xFract="0.01797441"
                           y3="5.75242"
                           yFract="0.97617401"
                           z3="2.61497"
                           zFract="0.4740398"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30035"
                           xFract="0.22066676"
                           y3="1.63726"
                           yFract="0.2778397"
                           z3="4.14781"
                           zFract="0.75191189"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73601"
                           xFract="0.97338926"
                           y3="2.97184"
                           yFract="0.50431522"
                           z3="0.08122"
                           zFract="0.0147235"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71374"
                           xFract="0.2908182"
                           y3="4.17418"
                           yFract="0.70834988"
                           z3="1.40705"
                           zFract="0.25506897"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74063"
                           xFract="0.97417327"
                           y3="3.06996"
                           yFract="0.52096599"
                           z3="2.62421"
                           zFract="0.47571482"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38997"
                           xFract="0.23587509"
                           y3="4.19371"
                           yFract="0.71166408"
                           z3="4.06904"
                           zFract="0.73763252"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.7048"
                           xFract="0.45899907"
                           y3="0.18197"
                           yFract="0.03087994"
                           z3="0.00169"
                           zFract="0.00030636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44214"
                           xFract="0.75382215"
                           y3="1.33017"
                           yFract="0.22572715"
                           z3="1.35598"
                           zFract="0.24581104"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.77733"
                           xFract="0.47130727"
                           y3="0.14753"
                           yFract="0.02503554"
                           z3="2.81661"
                           zFract="0.51059295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60993"
                           xFract="0.78229577"
                           y3="1.19546"
                           yFract="0.20286714"
                           z3="4.16627"
                           zFract="0.75525831"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14818"
                           xFract="0.53423976"
                           y3="2.83761"
                           yFract="0.48153666"
                           z3="5.3305"
                           zFract="0.96630905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20765"
                           xFract="0.71402967"
                           y3="4.63607"
                           yFract="0.78673168"
                           z3="1.37591"
                           zFract="0.24942393"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.19903"
                           xFract="0.5428689"
                           y3="2.88887"
                           yFract="0.49023538"
                           z3="2.94578"
                           zFract="0.53400879"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37599"
                           xFract="0.74259663"
                           y3="4.62865"
                           yFract="0.78547252"
                           z3="4.15862"
                           zFract="0.75387152"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4s6;s2;s5s7s9;s2s4s10;s7s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.572">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.23444"
                           xFract="0.03978399"
                           y3="5.83953"
                           yFract="0.9909564"
                           z3="0.06803"
                           zFract="0.01233243"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45092"
                           xFract="0.24621818"
                           y3="1.64798"
                           yFract="0.27965886"
                           z3="1.43741"
                           zFract="0.26057261"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09985"
                           xFract="0.01694434"
                           y3="5.75674"
                           yFract="0.9769071"
                           z3="2.61829"
                           zFract="0.47464165"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30897"
                           xFract="0.22212955"
                           y3="1.63696"
                           yFract="0.27778879"
                           z3="4.14986"
                           zFract="0.75228351"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74955"
                           xFract="0.97568698"
                           y3="2.97921"
                           yFract="0.5055659"
                           z3="0.08529"
                           zFract="0.01546131"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70872"
                           xFract="0.28996632"
                           y3="4.17417"
                           yFract="0.70834818"
                           z3="1.41151"
                           zFract="0.25587748"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73681"
                           xFract="0.97352502"
                           y3="3.07727"
                           yFract="0.52220648"
                           z3="2.62558"
                           zFract="0.47596318"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38866"
                           xFract="0.23565279"
                           y3="4.18934"
                           yFract="0.7109225"
                           z3="4.06246"
                           zFract="0.73643971"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.70083"
                           xFract="0.45832537"
                           y3="0.19246"
                           yFract="0.03266007"
                           z3="0.01125"
                           zFract="0.00203939"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44697"
                           xFract="0.75464179"
                           y3="1.33567"
                           yFract="0.22666049"
                           z3="1.34807"
                           zFract="0.24437712"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.78565"
                           xFract="0.47271916"
                           y3="0.15114"
                           yFract="0.02564815"
                           z3="2.81369"
                           zFract="0.51006362"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6069"
                           xFract="0.78178159"
                           y3="1.1965"
                           yFract="0.20304362"
                           z3="4.1794"
                           zFract="0.7576385"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14224"
                           xFract="0.53323176"
                           y3="2.83055"
                           yFract="0.48033859"
                           z3="5.33157"
                           zFract="0.96650302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2128"
                           xFract="0.71490362"
                           y3="4.63375"
                           yFract="0.78633798"
                           z3="1.37555"
                           zFract="0.24935867"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.18841"
                           xFract="0.54106671"
                           y3="2.87847"
                           yFract="0.48847052"
                           z3="2.95022"
                           zFract="0.53481367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38087"
                           xFract="0.74342476"
                           y3="4.62283"
                           yFract="0.78448488"
                           z3="4.14627"
                           zFract="0.75163272"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4s6;s2;s5s7s9;s2s4s10;s7s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.573">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.22833"
                           xFract="0.03874714"
                           y3="5.84081"
                           yFract="0.99117361"
                           z3="0.05659"
                           zFract="0.01025859"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45121"
                           xFract="0.24626739"
                           y3="1.63703"
                           yFract="0.27780067"
                           z3="1.43593"
                           zFract="0.26030432"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09449"
                           xFract="0.01603476"
                           y3="5.76119"
                           yFract="0.97766226"
                           z3="2.6219"
                           zFract="0.47529607"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31726"
                           xFract="0.22353635"
                           y3="1.63667"
                           yFract="0.27773958"
                           z3="4.15126"
                           zFract="0.7525373"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76264"
                           xFract="0.97790832"
                           y3="2.98718"
                           yFract="0.50691839"
                           z3="0.0891"
                           zFract="0.01615198"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70359"
                           xFract="0.28909577"
                           y3="4.1746"
                           yFract="0.70842115"
                           z3="1.41559"
                           zFract="0.2566171"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73234"
                           xFract="0.97276647"
                           y3="3.08417"
                           yFract="0.52337739"
                           z3="2.62732"
                           zFract="0.4762786"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38815"
                           xFract="0.23556624"
                           y3="4.18586"
                           yFract="0.71033195"
                           z3="4.05654"
                           zFract="0.73536653"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.69747"
                           xFract="0.45775519"
                           y3="0.20193"
                           yFract="0.03426711"
                           z3="0.02022"
                           zFract="0.00366547"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45168"
                           xFract="0.75544107"
                           y3="1.34116"
                           yFract="0.22759213"
                           z3="1.34049"
                           zFract="0.24300302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.7937"
                           xFract="0.47408522"
                           y3="0.15432"
                           yFract="0.02618779"
                           z3="2.81104"
                           zFract="0.50958323"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60391"
                           xFract="0.78127419"
                           y3="1.19826"
                           yFract="0.20334229"
                           z3="4.19208"
                           zFract="0.75993712"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13615"
                           xFract="0.5321983"
                           y3="2.82372"
                           yFract="0.47917956"
                           z3="5.33385"
                           zFract="0.96691633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21804"
                           xFract="0.71579283"
                           y3="4.63095"
                           yFract="0.78586282"
                           z3="1.3747"
                           zFract="0.24920459"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.17773"
                           xFract="0.53925434"
                           y3="2.86768"
                           yFract="0.48663948"
                           z3="2.95338"
                           zFract="0.53538651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3859"
                           xFract="0.74427834"
                           y3="4.61703"
                           yFract="0.78350063"
                           z3="4.13446"
                           zFract="0.74949181"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4s6;s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.574">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.22207"
                           xFract="0.03768483"
                           y3="5.84123"
                           yFract="0.99124489"
                           z3="0.04556"
                           zFract="0.00825908"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45136"
                           xFract="0.24629285"
                           y3="1.62673"
                           yFract="0.27605278"
                           z3="1.43469"
                           zFract="0.26007953"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08989"
                           xFract="0.01525415"
                           y3="5.76578"
                           yFract="0.97844117"
                           z3="2.62575"
                           zFract="0.47599399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32509"
                           xFract="0.22486509"
                           y3="1.6364"
                           yFract="0.27769376"
                           z3="4.15199"
                           zFract="0.75266964"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77518"
                           xFract="0.98003633"
                           y3="2.99567"
                           yFract="0.50835912"
                           z3="0.09259"
                           zFract="0.01678465"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69842"
                           xFract="0.28821843"
                           y3="4.17552"
                           yFract="0.70857728"
                           z3="1.41926"
                           zFract="0.25728239"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.72727"
                           xFract="0.9719061"
                           y3="3.09052"
                           yFract="0.52445498"
                           z3="2.6294"
                           zFract="0.47665566"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38848"
                           xFract="0.23562224"
                           y3="4.18333"
                           yFract="0.70990262"
                           z3="4.05129"
                           zFract="0.73441482"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.69482"
                           xFract="0.45730549"
                           y3="0.21019"
                           yFract="0.03566882"
                           z3="0.02854"
                           zFract="0.00517371"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45628"
                           xFract="0.75622168"
                           y3="1.34662"
                           yFract="0.22851868"
                           z3="1.33331"
                           zFract="0.24170144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.80147"
                           xFract="0.47540378"
                           y3="0.15705"
                           yFract="0.02665107"
                           z3="2.80869"
                           zFract="0.50915722"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60096"
                           xFract="0.78077358"
                           y3="1.20075"
                           yFract="0.20376484"
                           z3="4.20419"
                           zFract="0.76213241"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12999"
                           xFract="0.53115296"
                           y3="2.81729"
                           yFract="0.4780884"
                           z3="5.33735"
                           zFract="0.96755081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22327"
                           xFract="0.71668035"
                           y3="4.6277"
                           yFract="0.78531131"
                           z3="1.37334"
                           zFract="0.24895805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.1671"
                           xFract="0.53745045"
                           y3="2.85657"
                           yFract="0.48475414"
                           z3="2.95522"
                           zFract="0.53572007"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39094"
                           xFract="0.74513361"
                           y3="4.61124"
                           yFract="0.78251808"
                           z3="4.1233"
                           zFract="0.74746874"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" 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="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4s6;s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.575">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.21576"
                           xFract="0.03661403"
                           y3="5.84074"
                           yFract="0.99116173"
                           z3="0.03503"
                           zFract="0.00635021"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45124"
                           xFract="0.24627249"
                           y3="1.61721"
                           yFract="0.27443726"
                           z3="1.43375"
                           zFract="0.25990913"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08606"
                           xFract="0.01460421"
                           y3="5.77053"
                           yFract="0.97924724"
                           z3="2.6298"
                           zFract="0.47672817"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33231"
                           xFract="0.22609031"
                           y3="1.63611"
                           yFract="0.27764455"
                           z3="4.15201"
                           zFract="0.75267326"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7871"
                           xFract="0.98205913"
                           y3="3.00462"
                           yFract="0.50987792"
                           z3="0.09576"
                           zFract="0.0173593"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6933"
                           xFract="0.28734958"
                           y3="4.17692"
                           yFract="0.70881485"
                           z3="1.42252"
                           zFract="0.25787336"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.72168"
                           xFract="0.97095749"
                           y3="3.09616"
                           yFract="0.52541207"
                           z3="2.63176"
                           zFract="0.47708348"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38965"
                           xFract="0.23582079"
                           y3="4.18181"
                           yFract="0.70964468"
                           z3="4.04676"
                           zFract="0.73359362"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.69292"
                           xFract="0.45698306"
                           y3="0.21708"
                           yFract="0.03683804"
                           z3="0.03612"
                           zFract="0.00654781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46078"
                           xFract="0.75698532"
                           y3="1.35202"
                           yFract="0.22943505"
                           z3="1.3266"
                           zFract="0.24048505"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.80894"
                           xFract="0.47667142"
                           y3="0.15928"
                           yFract="0.02702949"
                           z3="2.80663"
                           zFract="0.50878378"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59807"
                           xFract="0.78028315"
                           y3="1.20397"
                           yFract="0.20431127"
                           z3="4.21562"
                           zFract="0.76420444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12381"
                           xFract="0.53010422"
                           y3="2.81137"
                           yFract="0.47708379"
                           z3="5.34204"
                           zFract="0.96840101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2284"
                           xFract="0.71755091"
                           y3="4.62403"
                           yFract="0.78468851"
                           z3="1.37145"
                           zFract="0.24861543"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.15665"
                           xFract="0.5356771"
                           y3="2.84524"
                           yFract="0.48283146"
                           z3="2.95571"
                           zFract="0.5358089"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39589"
                           xFract="0.74597362"
                           y3="4.60549"
                           yFract="0.78154231"
                           z3="4.1129"
                           zFract="0.74558343"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" 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="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4s6;s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.576">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20949"
                           xFract="0.03555003"
                           y3="5.83932"
                           yFract="0.99092076"
                           z3="0.02508"
                           zFract="0.00454648"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45075"
                           xFract="0.24618933"
                           y3="1.60858"
                           yFract="0.27297276"
                           z3="1.43319"
                           zFract="0.25980761"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08299"
                           xFract="0.01408323"
                           y3="5.77544"
                           yFract="0.98008046"
                           z3="2.63401"
                           zFract="0.47749136"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33881"
                           xFract="0.22719334"
                           y3="1.6358"
                           yFract="0.27759194"
                           z3="4.15134"
                           zFract="0.75255181"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79836"
                           xFract="0.98396993"
                           y3="3.01395"
                           yFract="0.5114612"
                           z3="0.09856"
                           zFract="0.01786688"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68829"
                           xFract="0.28649939"
                           y3="4.17883"
                           yFract="0.70913898"
                           z3="1.42538"
                           zFract="0.25839182"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.71564"
                           xFract="0.96993252"
                           y3="3.10101"
                           yFract="0.52623511"
                           z3="2.63437"
                           zFract="0.47755662"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3917"
                           xFract="0.23616867"
                           y3="4.18135"
                           yFract="0.70956662"
                           z3="4.04294"
                           zFract="0.73290114"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.69183"
                           xFract="0.45679809"
                           y3="0.22247"
                           yFract="0.03775271"
                           z3="0.04292"
                           zFract="0.00778051"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46521"
                           xFract="0.75773708"
                           y3="1.35736"
                           yFract="0.23034124"
                           z3="1.32041"
                           zFract="0.23936294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.81613"
                           xFract="0.47789155"
                           y3="0.1610"
                           yFract="0.02732137"
                           z3="2.80487"
                           zFract="0.50846473"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59524"
                           xFract="0.77980291"
                           y3="1.2079"
                           yFract="0.20497818"
                           z3="4.2263"
                           zFract="0.7661405"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11765"
                           xFract="0.52905888"
                           y3="2.8061"
                           yFract="0.47618948"
                           z3="5.34787"
                           zFract="0.96945787"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23337"
                           xFract="0.7183943"
                           y3="4.61997"
                           yFract="0.78399954"
                           z3="1.36904"
                           zFract="0.24817855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.14649"
                           xFract="0.53395297"
                           y3="2.83374"
                           yFract="0.48087993"
                           z3="2.95485"
                           zFract="0.535653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40062"
                           xFract="0.74677629"
                           y3="4.59976"
                           yFract="0.78056994"
                           z3="4.10332"
                           zFract="0.74384678"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" 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="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4s6;s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.577">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20334"
                           xFract="0.03450639"
                           y3="5.83695"
                           yFract="0.99051858"
                           z3="0.01574"
                           zFract="0.00285334"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44977"
                           xFract="0.24602303"
                           y3="1.60092"
                           yFract="0.27167288"
                           z3="1.43304"
                           zFract="0.25978042"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08069"
                           xFract="0.01369293"
                           y3="5.78053"
                           yFract="0.98094422"
                           z3="2.63835"
                           zFract="0.47827811"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34449"
                           xFract="0.22815723"
                           y3="1.63544"
                           yFract="0.27753085"
                           z3="4.14999"
                           zFract="0.75230708"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8089"
                           xFract="0.98575855"
                           y3="3.02359"
                           yFract="0.51309709"
                           z3="0.10097"
                           zFract="0.01830377"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68345"
                           xFract="0.28567805"
                           y3="4.18125"
                           yFract="0.70954965"
                           z3="1.42785"
                           zFract="0.25883958"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70921"
                           xFract="0.96884136"
                           y3="3.10496"
                           yFract="0.52690542"
                           z3="2.63721"
                           zFract="0.47807145"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39462"
                           xFract="0.23666419"
                           y3="4.18194"
                           yFract="0.70966674"
                           z3="4.03981"
                           zFract="0.73233373"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.69159"
                           xFract="0.45675736"
                           y3="0.22628"
                           yFract="0.03839926"
                           z3="0.04889"
                           zFract="0.00886274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4696"
                           xFract="0.75848206"
                           y3="1.3626"
                           yFract="0.23123046"
                           z3="1.31478"
                           zFract="0.23834233"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.82305"
                           xFract="0.47906586"
                           y3="0.1622"
                           yFract="0.02752501"
                           z3="2.80342"
                           zFract="0.50820188"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59247"
                           xFract="0.77933285"
                           y3="1.21255"
                           yFract="0.20576728"
                           z3="4.23616"
                           zFract="0.76792791"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11154"
                           xFract="0.52802203"
                           y3="2.80158"
                           yFract="0.47542244"
                           z3="5.35479"
                           zFract="0.97071232"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23811"
                           xFract="0.71919867"
                           y3="4.61556"
                           yFract="0.78325117"
                           z3="1.36612"
                           zFract="0.24764921"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.13669"
                           xFract="0.53228993"
                           y3="2.82218"
                           yFract="0.47891822"
                           z3="2.95268"
                           zFract="0.53525962"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40505"
                           xFract="0.74752805"
                           y3="4.59406"
                           yFract="0.77960267"
                           z3="4.09463"
                           zFract="0.74227146"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4s6;s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s11s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.578">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19738"
                           xFract="0.03349499"
                           y3="5.83363"
                           yFract="0.98995518"
                           z3="0.00707"
                           zFract="0.00128164"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44822"
                           xFract="0.24576"
                           y3="1.59427"
                           yFract="0.27054439"
                           z3="1.43334"
                           zFract="0.2598348"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07912"
                           xFract="0.0134265"
                           y3="5.7858"
                           yFract="0.98183853"
                           z3="2.64282"
                           zFract="0.47908843"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34928"
                           xFract="0.22897008"
                           y3="1.63499"
                           yFract="0.27745449"
                           z3="4.14799"
                           zFract="0.75194452"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81874"
                           xFract="0.98742838"
                           y3="3.03348"
                           yFract="0.5147754"
                           z3="0.1030"
                           zFract="0.01867176"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67882"
                           xFract="0.28489235"
                           y3="4.1842"
                           yFract="0.71005025"
                           z3="1.42998"
                           zFract="0.2592257"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70247"
                           xFract="0.96769759"
                           y3="3.10796"
                           yFract="0.52741451"
                           z3="2.64025"
                           zFract="0.47862254"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39842"
                           xFract="0.23730904"
                           y3="4.1836"
                           yFract="0.70994844"
                           z3="4.03737"
                           zFract="0.73189141"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.69219"
                           xFract="0.45685918"
                           y3="0.22843"
                           yFract="0.03876411"
                           z3="0.05401"
                           zFract="0.00979089"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47399"
                           xFract="0.75922703"
                           y3="1.36775"
                           yFract="0.2321044"
                           z3="1.30972"
                           zFract="0.23742506"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.82972"
                           xFract="0.48019775"
                           y3="0.16285"
                           yFract="0.02763531"
                           z3="2.80225"
                           zFract="0.50798978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58975"
                           xFract="0.77887127"
                           y3="1.2179"
                           yFract="0.20667516"
                           z3="4.24517"
                           zFract="0.76956124"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10549"
                           xFract="0.52699536"
                           y3="2.79789"
                           yFract="0.47479626"
                           z3="5.36273"
                           zFract="0.97215168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24258"
                           xFract="0.71995722"
                           y3="4.61084"
                           yFract="0.7824502"
                           z3="1.36269"
                           zFract="0.24702742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.12732"
                           xFract="0.53069986"
                           y3="2.8106"
                           yFract="0.47695312"
                           z3="2.94922"
                           zFract="0.53463239"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40908"
                           xFract="0.74821193"
                           y3="4.58838"
                           yFract="0.77863878"
                           z3="4.08685"
                           zFract="0.74086111"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s2s3;s5;s3s4s6;s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s11s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.579">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19165"
                           xFract="0.03252262"
                           y3="5.82939"
                           yFract="0.98923566"
                           z3="5.51543"
                           zFract="0.99983302"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44604"
                           xFract="0.24539006"
                           y3="1.58868"
                           yFract="0.26959577"
                           z3="1.4341"
                           zFract="0.25997257"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07825"
                           xFract="0.01327887"
                           y3="5.79126"
                           yFract="0.98276508"
                           z3="2.64737"
                           zFract="0.47991325"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3531"
                           xFract="0.22961833"
                           y3="1.63443"
                           yFract="0.27735946"
                           z3="4.14537"
                           zFract="0.75146957"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82784"
                           xFract="0.98897263"
                           y3="3.04356"
                           yFract="0.51648596"
                           z3="0.10461"
                           zFract="0.01896362"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67443"
                           xFract="0.28414738"
                           y3="4.18769"
                           yFract="0.7106425"
                           z3="1.43178"
                           zFract="0.25955201"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69553"
                           xFract="0.96651989"
                           y3="3.10994"
                           yFract="0.52775051"
                           z3="2.64347"
                           zFract="0.47920626"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40311"
                           xFract="0.23810492"
                           y3="4.18632"
                           yFract="0.71041001"
                           z3="4.03556"
                           zFract="0.73156329"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.69365"
                           xFract="0.45710694"
                           y3="0.22889"
                           yFract="0.03884217"
                           z3="0.05826"
                           zFract="0.01056133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47839"
                           xFract="0.7599737"
                           y3="1.37277"
                           yFract="0.23295629"
                           z3="1.30527"
                           zFract="0.23661837"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83619"
                           xFract="0.48129569"
                           y3="0.16296"
                           yFract="0.02765398"
                           z3="2.80136"
                           zFract="0.50782844"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58709"
                           xFract="0.77841987"
                           y3="1.22396"
                           yFract="0.20770353"
                           z3="4.25329"
                           zFract="0.77103323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09951"
                           xFract="0.52598056"
                           y3="2.79508"
                           yFract="0.47431941"
                           z3="5.37161"
                           zFract="0.97376144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24673"
                           xFract="0.72066147"
                           y3="4.60585"
                           yFract="0.7816034"
                           z3="1.35877"
                           zFract="0.24631681"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.11845"
                           xFract="0.52919464"
                           y3="2.7991"
                           yFract="0.47500159"
                           z3="2.94453"
                           zFract="0.53378219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41262"
                           xFract="0.74881267"
                           y3="4.58272"
                           yFract="0.77767829"
                           z3="4.08002"
                           zFract="0.73962297"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s2s3;s5;s1s3s4s6;s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s11s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.580">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.18622"
                           xFract="0.03160116"
                           y3="5.82422"
                           yFract="0.98835832"
                           z3="5.50813"
                           zFract="0.99850968"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44315"
                           xFract="0.24489963"
                           y3="1.58413"
                           yFract="0.26882365"
                           z3="1.43531"
                           zFract="0.26019192"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07806"
                           xFract="0.01324662"
                           y3="5.7969"
                           yFract="0.98372217"
                           z3="2.6520"
                           zFract="0.48075257"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35592"
                           xFract="0.23009687"
                           y3="1.63373"
                           yFract="0.27724067"
                           z3="4.14219"
                           zFract="0.7508931"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83623"
                           xFract="0.9903964"
                           y3="3.05377"
                           yFract="0.51821858"
                           z3="0.10579"
                           zFract="0.01917753"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6703"
                           xFract="0.28344652"
                           y3="4.19172"
                           yFract="0.71132638"
                           z3="1.43331"
                           zFract="0.25982936"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68845"
                           xFract="0.96531843"
                           y3="3.11087"
                           yFract="0.52790833"
                           z3="2.64686"
                           zFract="0.4798208"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40868"
                           xFract="0.23905014"
                           y3="4.19007"
                           yFract="0.71104638"
                           z3="4.03436"
                           zFract="0.73134576"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.69594"
                           xFract="0.45749555"
                           y3="0.22765"
                           yFract="0.03863174"
                           z3="0.06164"
                           zFract="0.01117405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48284"
                           xFract="0.76072886"
                           y3="1.37765"
                           yFract="0.23378441"
                           z3="1.30143"
                           zFract="0.23592226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84246"
                           xFract="0.4823597"
                           y3="0.16251"
                           yFract="0.02757762"
                           z3="2.80072"
                           zFract="0.50771242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58447"
                           xFract="0.77797526"
                           y3="1.23072"
                           yFract="0.20885069"
                           z3="4.2605"
                           zFract="0.77234025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09359"
                           xFract="0.52497595"
                           y3="2.7932"
                           yFract="0.47400038"
                           z3="5.38135"
                           zFract="0.9755271"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25054"
                           xFract="0.72130802"
                           y3="4.60063"
                           yFract="0.78071758"
                           z3="1.35438"
                           zFract="0.24552099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.11012"
                           xFract="0.52778106"
                           y3="2.78773"
                           yFract="0.47307213"
                           z3="2.93867"
                           zFract="0.5327199"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4156"
                           xFract="0.74931837"
                           y3="4.57707"
                           yFract="0.7767195"
                           z3="4.07416"
                           zFract="0.73856067"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s2s3;s5;s1s3s4s6;s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s11s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.581">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.18113"
                           xFract="0.03073739"
                           y3="5.81818"
                           yFract="0.98733335"
                           z3="5.50154"
                           zFract="0.99731505"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43953"
                           xFract="0.24428532"
                           y3="1.58061"
                           yFract="0.26822631"
                           z3="1.43695"
                           zFract="0.26048922"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07848"
                           xFract="0.0133179"
                           y3="5.80271"
                           yFract="0.98470812"
                           z3="2.6567"
                           zFract="0.48160459"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3577"
                           xFract="0.23039894"
                           y3="1.63287"
                           yFract="0.27709473"
                           z3="4.13851"
                           zFract="0.75022599"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8439"
                           xFract="0.99169798"
                           y3="3.06406"
                           yFract="0.51996477"
                           z3="0.10652"
                           zFract="0.01930987"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66645"
                           xFract="0.28279319"
                           y3="4.19631"
                           yFract="0.7121053"
                           z3="1.4346"
                           zFract="0.26006321"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68135"
                           xFract="0.96411357"
                           y3="3.11074"
                           yFract="0.52788627"
                           z3="2.65042"
                           zFract="0.48046615"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41514"
                           xFract="0.24014639"
                           y3="4.19481"
                           yFract="0.71185075"
                           z3="4.03373"
                           zFract="0.73123155"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.69903"
                           xFract="0.45801992"
                           y3="0.22471"
                           yFract="0.03813283"
                           z3="0.06415"
                           zFract="0.01162906"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48739"
                           xFract="0.76150098"
                           y3="1.38237"
                           yFract="0.23458539"
                           z3="1.29821"
                           zFract="0.23533854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84858"
                           xFract="0.48339825"
                           y3="0.16151"
                           yFract="0.02740792"
                           z3="2.80033"
                           zFract="0.50764173"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58191"
                           xFract="0.77754084"
                           y3="1.23818"
                           yFract="0.21011664"
                           z3="4.26678"
                           zFract="0.77347868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0877"
                           xFract="0.52397643"
                           y3="2.79229"
                           yFract="0.47384595"
                           z3="5.39186"
                           zFract="0.97743234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2540"
                           xFract="0.72189517"
                           y3="4.59521"
                           yFract="0.77979782"
                           z3="1.34955"
                           zFract="0.24464541"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10237"
                           xFract="0.5264659"
                           y3="2.77656"
                           yFract="0.4711766"
                           z3="2.93168"
                           zFract="0.53145276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41793"
                           xFract="0.74971376"
                           y3="4.57146"
                           yFract="0.77576749"
                           z3="4.06929"
                           zFract="0.73767784"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s2s3;s5;s1s3s4s6;s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s11s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.582">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1764"
                           xFract="0.02993472"
                           y3="5.8113"
                           yFract="0.98616583"
                           z3="5.49566"
                           zFract="0.99624913"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43514"
                           xFract="0.24354035"
                           y3="1.57809"
                           yFract="0.26779867"
                           z3="1.43897"
                           zFract="0.2608554"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07947"
                           xFract="0.0134859"
                           y3="5.80867"
                           yFract="0.98571952"
                           z3="2.66146"
                           zFract="0.48246748"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35842"
                           xFract="0.23052112"
                           y3="1.63183"
                           yFract="0.27691824"
                           z3="4.1344"
                           zFract="0.74948094"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85086"
                           xFract="0.99287908"
                           y3="3.07437"
                           yFract="0.52171435"
                           z3="0.10679"
                           zFract="0.01935881"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66287"
                           xFract="0.28218567"
                           y3="4.20147"
                           yFract="0.71298094"
                           z3="1.4357"
                           zFract="0.26026262"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.6743"
                           xFract="0.9629172"
                           y3="3.10953"
                           yFract="0.52768094"
                           z3="2.65413"
                           zFract="0.4811387"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42248"
                           xFract="0.24139197"
                           y3="4.20049"
                           yFract="0.71281463"
                           z3="4.0336"
                           zFract="0.73120799"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.70288"
                           xFract="0.45867325"
                           y3="0.22013"
                           yFract="0.03735561"
                           z3="0.06578"
                           zFract="0.01192455"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49205"
                           xFract="0.76229178"
                           y3="1.3869"
                           yFract="0.23535412"
                           z3="1.29561"
                           zFract="0.23486721"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.85456"
                           xFract="0.48441304"
                           y3="0.15995"
                           yFract="0.02714319"
                           z3="2.80015"
                           zFract="0.5076091"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5794"
                           xFract="0.77711489"
                           y3="1.24631"
                           yFract="0.21149628"
                           z3="4.27213"
                           zFract="0.77444853"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.08184"
                           xFract="0.522982"
                           y3="2.79235"
                           yFract="0.47385613"
                           z3="5.40306"
                           zFract="0.97946267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2571"
                           xFract="0.72242124"
                           y3="4.58965"
                           yFract="0.7788543"
                           z3="1.34431"
                           zFract="0.24369551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09524"
                           xFract="0.52525595"
                           y3="2.76565"
                           yFract="0.4693252"
                           z3="2.92364"
                           zFract="0.52999527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41955"
                           xFract="0.74998867"
                           y3="4.56588"
                           yFract="0.77482058"
                           z3="4.06541"
                           zFract="0.73697448"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s2s3;s5;s1s3s4s6;s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s11s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.583">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17206"
                           xFract="0.02919823"
                           y3="5.80363"
                           yFract="0.98486424"
                           z3="5.4905"
                           zFract="0.99531373"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42998"
                           xFract="0.24266471"
                           y3="1.57652"
                           yFract="0.26753225"
                           z3="1.44131"
                           zFract="0.2612796"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08097"
                           xFract="0.01374044"
                           y3="5.81475"
                           yFract="0.98675128"
                           z3="2.66627"
                           zFract="0.48333943"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35808"
                           xFract="0.23046342"
                           y3="1.6306"
                           yFract="0.27670951"
                           z3="4.12993"
                           zFract="0.74867062"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85713"
                           xFract="0.99394308"
                           y3="3.08464"
                           yFract="0.52345715"
                           z3="0.10659"
                           zFract="0.01932256"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65958"
                           xFract="0.28162736"
                           y3="4.20719"
                           yFract="0.71395161"
                           z3="1.43668"
                           zFract="0.26044027"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.66743"
                           xFract="0.96175138"
                           y3="3.10725"
                           yFract="0.52729402"
                           z3="2.65801"
                           zFract="0.48184206"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4307"
                           xFract="0.24278689"
                           y3="4.20708"
                           yFract="0.71393294"
                           z3="4.03393"
                           zFract="0.73126781"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.70745"
                           xFract="0.45944877"
                           y3="0.21397"
                           yFract="0.03631028"
                           z3="0.06656"
                           zFract="0.01206595"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49686"
                           xFract="0.76310802"
                           y3="1.39121"
                           yFract="0.23608552"
                           z3="1.29361"
                           zFract="0.23450465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.86044"
                           xFract="0.48541087"
                           y3="0.15784"
                           yFract="0.02678513"
                           z3="2.80017"
                           zFract="0.50761272"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57695"
                           xFract="0.77669913"
                           y3="1.25511"
                           yFract="0.21298962"
                           z3="4.27655"
                           zFract="0.77524978"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07598"
                           xFract="0.52198757"
                           y3="2.79338"
                           yFract="0.47403092"
                           z3="5.41483"
                           zFract="0.98159633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25982"
                           xFract="0.72288282"
                           y3="4.58396"
                           yFract="0.77788872"
                           z3="1.33871"
                           zFract="0.24268035"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08876"
                           xFract="0.52415631"
                           y3="2.75509"
                           yFract="0.46753319"
                           z3="2.91461"
                           zFract="0.52835832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4204"
                           xFract="0.75013292"
                           y3="4.56036"
                           yFract="0.77388384"
                           z3="4.06254"
                           zFract="0.73645421"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s2s3;s5;s1s3s4s6;s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s11s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.584">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16813"
                           xFract="0.02853132"
                           y3="5.79525"
                           yFract="0.98344217"
                           z3="5.48605"
                           zFract="0.99450704"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42407"
                           xFract="0.24166179"
                           y3="1.57584"
                           yFract="0.26741685"
                           z3="1.44389"
                           zFract="0.2617473"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08291"
                           xFract="0.01406966"
                           y3="5.82091"
                           yFract="0.98779662"
                           z3="2.67114"
                           zFract="0.48422226"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35669"
                           xFract="0.23022754"
                           y3="1.62916"
                           yFract="0.27646515"
                           z3="4.1252"
                           zFract="0.74781317"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86272"
                           xFract="0.99489169"
                           y3="3.09481"
                           yFract="0.52518298"
                           z3="0.10589"
                           zFract="0.01919566"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65656"
                           xFract="0.28111487"
                           y3="4.21348"
                           yFract="0.71501901"
                           z3="1.43759"
                           zFract="0.26060524"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.66084"
                           xFract="0.96063307"
                           y3="3.10392"
                           yFract="0.52672893"
                           z3="2.66205"
                           zFract="0.48257443"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43979"
                           xFract="0.24432944"
                           y3="4.2145"
                           yFract="0.7151921"
                           z3="4.03466"
                           zFract="0.73140014"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.71266"
                           xFract="0.4603329"
                           y3="0.20631"
                           yFract="0.03501039"
                           z3="0.0665"
                           zFract="0.01205507"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50182"
                           xFract="0.76394972"
                           y3="1.39526"
                           yFract="0.23677279"
                           z3="1.2922"
                           zFract="0.23424905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.86622"
                           xFract="0.48639172"
                           y3="0.1552"
                           yFract="0.02633713"
                           z3="2.80034"
                           zFract="0.50764354"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57458"
                           xFract="0.77629695"
                           y3="1.26455"
                           yFract="0.21459157"
                           z3="4.28004"
                           zFract="0.77588245"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07007"
                           xFract="0.52098465"
                           y3="2.79535"
                           yFract="0.47436523"
                           z3="5.42709"
                           zFract="0.98381881"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26217"
                           xFract="0.72328161"
                           y3="4.5782"
                           yFract="0.77691126"
                           z3="1.33281"
                           zFract="0.2416108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08294"
                           xFract="0.52316867"
                           y3="2.74495"
                           yFract="0.46581245"
                           z3="2.90467"
                           zFract="0.5265564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42041"
                           xFract="0.75013461"
                           y3="4.55489"
                           yFract="0.7729556"
                           z3="4.06067"
                           zFract="0.73611522"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s2s3;s5;s1s3s4s6;s2;s5s7s9;s2s4s10;s7s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s11s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.585">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16461"
                           xFract="0.02793398"
                           y3="5.78624"
                           yFract="0.98191319"
                           z3="5.48231"
                           zFract="0.99382905"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41742"
                           xFract="0.2405333"
                           y3="1.57596"
                           yFract="0.26743722"
                           z3="1.44662"
                           zFract="0.26224219"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08522"
                           xFract="0.01446166"
                           y3="5.82709"
                           yFract="0.98884536"
                           z3="2.67607"
                           zFract="0.48511597"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35427"
                           xFract="0.22981687"
                           y3="1.62751"
                           yFract="0.27618515"
                           z3="4.12028"
                           zFract="0.74692127"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86763"
                           xFract="0.99572491"
                           y3="3.10482"
                           yFract="0.52688166"
                           z3="0.10467"
                           zFract="0.0189745"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65381"
                           xFract="0.2806482"
                           y3="4.22034"
                           yFract="0.71618314"
                           z3="1.43847"
                           zFract="0.26076476"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65463"
                           xFract="0.95957924"
                           y3="3.09957"
                           yFract="0.52599074"
                           z3="2.66626"
                           zFract="0.48333762"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44975"
                           xFract="0.24601964"
                           y3="4.2227"
                           yFract="0.71658363"
                           z3="4.03574"
                           zFract="0.73159593"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.71844"
                           xFract="0.46131376"
                           y3="0.19727"
                           yFract="0.03347632"
                           z3="0.06563"
                           zFract="0.01189736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50696"
                           xFract="0.76482197"
                           y3="1.39901"
                           yFract="0.23740916"
                           z3="1.29135"
                           zFract="0.23409496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.87192"
                           xFract="0.487359"
                           y3="0.15204"
                           yFract="0.02580088"
                           z3="2.80066"
                           zFract="0.50770155"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5723"
                           xFract="0.77591004"
                           y3="1.27459"
                           yFract="0.21629534"
                           z3="4.28261"
                           zFract="0.77634833"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0641"
                           xFract="0.51997156"
                           y3="2.79822"
                           yFract="0.47485226"
                           z3="5.43973"
                           zFract="0.98611018"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26415"
                           xFract="0.72361761"
                           y3="4.57242"
                           yFract="0.7759304"
                           z3="1.32668"
                           zFract="0.24049956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07782"
                           xFract="0.52229981"
                           y3="2.73529"
                           yFract="0.46417317"
                           z3="2.8939"
                           zFract="0.52460402"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41954"
                           xFract="0.74998698"
                           y3="4.54951"
                           yFract="0.77204262"
                           z3="4.0598"
                           zFract="0.7359575"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s2s3;s5;s1s3s4s6;s2;s5s7s9;s2s4s10;s7s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s11s12s13;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.586">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16151"
                           xFract="0.02740792"
                           y3="5.77671"
                           yFract="0.98029597"
                           z3="5.47929"
                           zFract="0.99328159"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4101"
                           xFract="0.23929111"
                           y3="1.57681"
                           yFract="0.26758146"
                           z3="1.4494"
                           zFract="0.26274615"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08782"
                           xFract="0.01490288"
                           y3="5.83321"
                           yFract="0.98988391"
                           z3="2.68104"
                           zFract="0.48601692"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35087"
                           xFract="0.2292399"
                           y3="1.62565"
                           yFract="0.27586951"
                           z3="4.11529"
                           zFract="0.74601669"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87189"
                           xFract="0.99644783"
                           y3="3.11457"
                           yFract="0.52853621"
                           z3="0.10291"
                           zFract="0.01865545"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65131"
                           xFract="0.28022396"
                           y3="4.22775"
                           yFract="0.7174406"
                           z3="1.43939"
                           zFract="0.26093154"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.64892"
                           xFract="0.95861027"
                           y3="3.09426"
                           yFract="0.52508965"
                           z3="2.67065"
                           zFract="0.48413343"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46054"
                           xFract="0.24785068"
                           y3="4.23157"
                           yFract="0.71808885"
                           z3="4.03711"
                           zFract="0.73184428"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.72471"
                           xFract="0.46237776"
                           y3="0.18699"
                           yFract="0.03173182"
                           z3="0.06397"
                           zFract="0.01159643"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51227"
                           xFract="0.76572307"
                           y3="1.40239"
                           yFract="0.23798274"
                           z3="1.29102"
                           zFract="0.23403514"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.87754"
                           xFract="0.4883127"
                           y3="0.14841"
                           yFract="0.02518488"
                           z3="2.80107"
                           zFract="0.50777587"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57013"
                           xFract="0.77554179"
                           y3="1.28519"
                           yFract="0.21809414"
                           z3="4.28431"
                           zFract="0.77665651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05805"
                           xFract="0.51894488"
                           y3="2.80194"
                           yFract="0.47548354"
                           z3="5.45265"
                           zFract="0.98845231"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26577"
                           xFract="0.72389252"
                           y3="4.56665"
                           yFract="0.77495124"
                           z3="1.3204"
                           zFract="0.23936112"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0734"
                           xFract="0.52154975"
                           y3="2.72621"
                           yFract="0.46263231"
                           z3="2.8824"
                           zFract="0.52251931"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41775"
                           xFract="0.74968322"
                           y3="4.54424"
                           yFract="0.77114831"
                           z3="4.05991"
                           zFract="0.73597744"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s2s3;s5;s1s3s4s6;s2;s5s7s9;s2s4s10;s7s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s11s12s13;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.587">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15882"
                           xFract="0.02695143"
                           y3="5.76678"
                           yFract="0.97861087"
                           z3="5.47697"
                           zFract="0.99286102"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40217"
                           xFract="0.23794541"
                           y3="1.57828"
                           yFract="0.26783092"
                           z3="1.45212"
                           zFract="0.26323923"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09062"
                           xFract="0.01537803"
                           y3="5.83921"
                           yFract="0.9909021"
                           z3="2.68605"
                           zFract="0.48692513"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34657"
                           xFract="0.2285102"
                           y3="1.62362"
                           yFract="0.27552502"
                           z3="4.11031"
                           zFract="0.74511392"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87552"
                           xFract="0.99706383"
                           y3="3.12399"
                           yFract="0.53013477"
                           z3="0.1006"
                           zFract="0.01823669"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64905"
                           xFract="0.27984044"
                           y3="4.23568"
                           yFract="0.71878631"
                           z3="1.4404"
                           zFract="0.26111463"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.64379"
                           xFract="0.95773972"
                           y3="3.08807"
                           yFract="0.52403922"
                           z3="2.67522"
                           zFract="0.48496188"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47212"
                           xFract="0.24981578"
                           y3="4.24103"
                           yFract="0.71969419"
                           z3="4.0387"
                           zFract="0.73213251"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.73138"
                           xFract="0.46350965"
                           y3="0.17564"
                           yFract="0.02980575"
                           z3="0.06157"
                           zFract="0.01116136"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51775"
                           xFract="0.76665301"
                           y3="1.40536"
                           yFract="0.23848674"
                           z3="1.29116"
                           zFract="0.23406052"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.88306"
                           xFract="0.48924944"
                           y3="0.14434"
                           yFract="0.02449421"
                           z3="2.80156"
                           zFract="0.5078647"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56808"
                           xFract="0.77519391"
                           y3="1.2963"
                           yFract="0.21997948"
                           z3="4.28516"
                           zFract="0.7768106"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05189"
                           xFract="0.51789954"
                           y3="2.80643"
                           yFract="0.47624548"
                           z3="5.46571"
                           zFract="0.99081982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26705"
                           xFract="0.72410973"
                           y3="4.56095"
                           yFract="0.77398397"
                           z3="1.31406"
                           zFract="0.23821181"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06969"
                           xFract="0.52092017"
                           y3="2.71779"
                           yFract="0.46120345"
                           z3="2.87028"
                           zFract="0.52032221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41501"
                           xFract="0.74921824"
                           y3="4.53911"
                           yFract="0.77027776"
                           z3="4.06096"
                           zFract="0.73616779"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s2s3;s5;s1s3s4s6;s2;s5s7s9;s2s4s10;s7s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s11s12s13;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.588">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15653"
                           xFract="0.02656282"
                           y3="5.75659"
                           yFract="0.97688165"
                           z3="5.47533"
                           zFract="0.99256372"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39372"
                           xFract="0.23651146"
                           y3="1.58028"
                           yFract="0.26817031"
                           z3="1.45465"
                           zFract="0.26369786"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09352"
                           xFract="0.01587015"
                           y3="5.84498"
                           yFract="0.99188125"
                           z3="2.69111"
                           zFract="0.48784241"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34146"
                           xFract="0.22764304"
                           y3="1.62141"
                           yFract="0.27514999"
                           z3="4.10546"
                           zFract="0.74423471"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87853"
                           xFract="0.99757462"
                           y3="3.13299"
                           yFract="0.53166205"
                           z3="0.09772"
                           zFract="0.01771461"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6470"
                           xFract="0.27949256"
                           y3="4.24408"
                           yFract="0.72021177"
                           z3="1.44155"
                           zFract="0.2613231"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.63934"
                           xFract="0.95698456"
                           y3="3.08111"
                           yFract="0.52285812"
                           z3="2.67996"
                           zFract="0.48582114"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48445"
                           xFract="0.25190815"
                           y3="4.25095"
                           yFract="0.72137759"
                           z3="4.04045"
                           zFract="0.73244975"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.73837"
                           xFract="0.46469584"
                           y3="0.16341"
                           yFract="0.02773035"
                           z3="0.05845"
                           zFract="0.01059577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52338"
                           xFract="0.76760841"
                           y3="1.40786"
                           yFract="0.23891099"
                           z3="1.2917"
                           zFract="0.23415841"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.88849"
                           xFract="0.4901709"
                           y3="0.1399"
                           yFract="0.02374075"
                           z3="2.80208"
                           zFract="0.50795896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56616"
                           xFract="0.77486809"
                           y3="1.30783"
                           yFract="0.2219361"
                           z3="4.28522"
                           zFract="0.77682147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.04561"
                           xFract="0.51683384"
                           y3="2.81158"
                           yFract="0.47711942"
                           z3="5.47879"
                           zFract="0.99319095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26801"
                           xFract="0.72427264"
                           y3="4.55535"
                           yFract="0.77303366"
                           z3="1.30777"
                           zFract="0.23707157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06668"
                           xFract="0.52040938"
                           y3="2.71012"
                           yFract="0.45990187"
                           z3="2.85764"
                           zFract="0.51803084"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41132"
                           xFract="0.74859206"
                           y3="4.53413"
                           yFract="0.76943267"
                           z3="4.06293"
                           zFract="0.73652491"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s2s3;s5;s1s3s4s6;s2;s5s7s9;s2s4s10;s7s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s11s12s13;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.589">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1546"
                           xFract="0.02623531"
                           y3="5.7463"
                           yFract="0.97513546"
                           z3="5.47436"
                           zFract="0.99238788"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38484"
                           xFract="0.23500454"
                           y3="1.58269"
                           yFract="0.26857928"
                           z3="1.45688"
                           zFract="0.26410212"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09644"
                           xFract="0.01636567"
                           y3="5.85043"
                           yFract="0.99280611"
                           z3="2.69619"
                           zFract="0.4887633"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33566"
                           xFract="0.22665879"
                           y3="1.61907"
                           yFract="0.2747529"
                           z3="4.10085"
                           zFract="0.74339902"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88097"
                           xFract="0.99798868"
                           y3="3.14149"
                           yFract="0.53310448"
                           z3="0.09428"
                           zFract="0.01709101"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64513"
                           xFract="0.27917522"
                           y3="4.25292"
                           yFract="0.7217119"
                           z3="1.44289"
                           zFract="0.26156602"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.63565"
                           xFract="0.95635838"
                           y3="3.0735"
                           yFract="0.52156672"
                           z3="2.68488"
                           zFract="0.48671304"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49747"
                           xFract="0.25411762"
                           y3="4.26122"
                           yFract="0.72312039"
                           z3="4.04232"
                           zFract="0.73278874"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.74558"
                           xFract="0.46591936"
                           y3="0.15049"
                           yFract="0.02553785"
                           z3="0.05466"
                           zFract="0.00990872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52912"
                           xFract="0.76858248"
                           y3="1.40984"
                           yFract="0.23924699"
                           z3="1.29258"
                           zFract="0.23431793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89378"
                           xFract="0.4910686"
                           y3="0.13516"
                           yFract="0.02293638"
                           z3="2.80259"
                           zFract="0.50805142"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56441"
                           xFract="0.77457112"
                           y3="1.3197"
                           yFract="0.22395041"
                           z3="4.28455"
                           zFract="0.77670002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03921"
                           xFract="0.51574777"
                           y3="2.81728"
                           yFract="0.4780867"
                           z3="5.49175"
                           zFract="0.99554033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26869"
                           xFract="0.72438804"
                           y3="4.54992"
                           yFract="0.7721122"
                           z3="1.30165"
                           zFract="0.23596214"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06435"
                           xFract="0.52001398"
                           y3="2.70326"
                           yFract="0.45873774"
                           z3="2.84461"
                           zFract="0.51566877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40669"
                           xFract="0.74780636"
                           y3="4.52932"
                           yFract="0.76861642"
                           z3="4.06576"
                           zFract="0.73703793"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s2s3;s5;s1s3s4s6;s2;s5s7s9;s2s4s10;s7s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s11s12s13;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.590">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15302"
                           xFract="0.02596718"
                           y3="5.73606"
                           yFract="0.97339775"
                           z3="5.47402"
                           zFract="0.99232625"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37564"
                           xFract="0.23344332"
                           y3="1.58542"
                           yFract="0.26904256"
                           z3="1.45871"
                           zFract="0.26443386"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09927"
                           xFract="0.01684592"
                           y3="5.85546"
                           yFract="0.99365969"
                           z3="2.70131"
                           zFract="0.48969145"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32928"
                           xFract="0.22557612"
                           y3="1.61664"
                           yFract="0.27434053"
                           z3="4.09657"
                           zFract="0.74262314"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88287"
                           xFract="0.99831111"
                           y3="3.14939"
                           yFract="0.5344451"
                           z3="0.09028"
                           zFract="0.01636589"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64341"
                           xFract="0.27888334"
                           y3="4.26211"
                           yFract="0.72327142"
                           z3="1.44447"
                           zFract="0.26185244"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.63278"
                           xFract="0.95587134"
                           y3="3.06539"
                           yFract="0.52019047"
                           z3="2.68995"
                           zFract="0.48763212"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51109"
                           xFract="0.25642891"
                           y3="4.27169"
                           yFract="0.72489713"
                           z3="4.04425"
                           zFract="0.73313861"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75292"
                           xFract="0.46716494"
                           y3="0.13712"
                           yFract="0.02326899"
                           z3="0.05025"
                           zFract="0.00910928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53495"
                           xFract="0.76957182"
                           y3="1.41123"
                           yFract="0.23948287"
                           z3="1.29371"
                           zFract="0.23452278"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89893"
                           xFract="0.49194254"
                           y3="0.1302"
                           yFract="0.02209468"
                           z3="2.80307"
                           zFract="0.50813843"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56281"
                           xFract="0.7742996"
                           y3="1.33182"
                           yFract="0.22600715"
                           z3="4.28323"
                           zFract="0.77646073"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03268"
                           xFract="0.51463965"
                           y3="2.82339"
                           yFract="0.47912356"
                           z3="5.50446"
                           zFract="0.99784439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26913"
                           xFract="0.7244627"
                           y3="4.54468"
                           yFract="0.77122298"
                           z3="1.29583"
                           zFract="0.23490709"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06266"
                           xFract="0.51972719"
                           y3="2.69729"
                           yFract="0.45772464"
                           z3="2.83132"
                           zFract="0.51325957"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40114"
                           xFract="0.74686453"
                           y3="4.5247"
                           yFract="0.76783241"
                           z3="4.06938"
                           zFract="0.73769416"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" 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="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;s5;s1s3s4s6;s2;s5s7s9;s2s4s10;s7s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s11s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.591">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15176"
                           xFract="0.02575336"
                           y3="5.72605"
                           yFract="0.97169907"
                           z3="5.47427"
                           zFract="0.99237157"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36623"
                           xFract="0.23184646"
                           y3="1.58835"
                           yFract="0.26953977"
                           z3="1.46003"
                           zFract="0.26467315"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10192"
                           xFract="0.01729562"
                           y3="5.85995"
                           yFract="0.99442163"
                           z3="2.70644"
                           zFract="0.49062142"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32249"
                           xFract="0.22442387"
                           y3="1.61415"
                           yFract="0.27391798"
                           z3="4.09272"
                           zFract="0.74192522"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88428"
                           xFract="0.99855038"
                           y3="3.15663"
                           yFract="0.53567371"
                           z3="0.08576"
                           zFract="0.01554651"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64179"
                           xFract="0.27860843"
                           y3="4.27158"
                           yFract="0.72487846"
                           z3="1.44633"
                           zFract="0.26218962"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.63078"
                           xFract="0.95553195"
                           y3="3.05696"
                           yFract="0.51875991"
                           z3="2.69518"
                           zFract="0.48858021"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52521"
                           xFract="0.25882504"
                           y3="4.28221"
                           yFract="0.72668235"
                           z3="4.04618"
                           zFract="0.73348848"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76031"
                           xFract="0.46841901"
                           y3="0.12354"
                           yFract="0.02096449"
                           z3="0.04527"
                           zFract="0.00820651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54081"
                           xFract="0.77056625"
                           y3="1.4120"
                           yFract="0.23961354"
                           z3="1.29501"
                           zFract="0.23475844"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90391"
                           xFract="0.49278764"
                           y3="0.12512"
                           yFract="0.02123261"
                           z3="2.80346"
                           zFract="0.50820913"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56139"
                           xFract="0.77405863"
                           y3="1.34406"
                           yFract="0.22808426"
                           z3="4.28134"
                           zFract="0.77611811"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02603"
                           xFract="0.51351115"
                           y3="2.82977"
                           yFract="0.48020623"
                           z3="0.00044"
                           zFract="0.00007976"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26937"
                           xFract="0.72450343"
                           y3="4.53967"
                           yFract="0.77037279"
                           z3="1.29042"
                           zFract="0.23392637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06158"
                           xFract="0.51954392"
                           y3="2.69225"
                           yFract="0.45686937"
                           z3="2.81791"
                           zFract="0.51082861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39473"
                           xFract="0.74577677"
                           y3="4.52028"
                           yFract="0.76708235"
                           z3="4.0737"
                           zFract="0.73847729"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;s5;s1s3s4s6;s2;s5s7s9;s2s4s10;s7s11;s2s6s10;s5s6s7s13;s2s4s6s7s8s10s11s12s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               <molecule id="calculation.position.592">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.02558876"
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                           yFract="0.97006488"
                           z3="5.47508"
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                     <atom elementType="Cu"
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                           xFract="0.23023433"
                           y3="1.5914"
                           yFract="0.27005735"
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                           zFract="0.26480548"/>
                     <atom elementType="Cu"
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                           xFract="0.0176995"
                           y3="5.86382"
                           yFract="0.99507836"
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                     <atom elementType="Cu"
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                           xFract="0.2232275"
                           y3="1.61164"
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                           z3="4.08939"
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                     <atom elementType="Cu"
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                           xFract="0.99871499"
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                           yFract="0.53677844"
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                     <atom elementType="Cu"
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                           xFract="0.2783437"
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                           yFract="0.72651944"
                           z3="1.44849"
                           zFract="0.26258118"/>
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                           yFract="0.01866338"
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                           y3="0.12005"
                           yFract="0.02037224"
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                           xFract="0.77384312"
                           y3="1.35631"
                           yFract="0.23016306"
                           z3="4.27898"
                           zFract="0.77569029"/>
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                           xFract="0.512364"
                           y3="2.83628"
                           yFract="0.48131096"
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                           xFract="0.7245204"
                           y3="4.53494"
                           yFract="0.76957012"
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                           xFract="0.51945398"
                           y3="2.68818"
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                           z3="2.8045"
                           zFract="0.50839766"/>
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                           x3="4.38752"
                           xFract="0.74455325"
                           y3="4.51607"
                           yFract="0.76636792"
                           z3="4.07864"
                           zFract="0.7393728"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;s5;s1s3s6;s2;s5s7s9;s2s4s10;s7s11;s2s6s10;s5s6s7s13;s2s4s6s7s8s10s11s12s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.593">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15006"
                           xFract="0.02546488"
                           y3="5.7073"
                           yFract="0.96851724"
                           z3="5.47639"
                           zFract="0.99275588"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34725"
                           xFract="0.22862559"
                           y3="1.59446"
                           yFract="0.27057663"
                           z3="1.46083"
                           zFract="0.26481817"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10632"
                           xFract="0.01804229"
                           y3="5.86697"
                           yFract="0.99561291"
                           z3="2.71669"
                           zFract="0.49247953"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3083"
                           xFract="0.22201586"
                           y3="1.60915"
                           yFract="0.27306949"
                           z3="4.08664"
                           zFract="0.74082304"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88584"
                           xFract="0.99881511"
                           y3="3.16886"
                           yFract="0.53774912"
                           z3="0.07522"
                           zFract="0.01363583"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63868"
                           xFract="0.27808067"
                           y3="4.29102"
                           yFract="0.72817739"
                           z3="1.45097"
                           zFract="0.26303076"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.62946"
                           xFract="0.95530795"
                           y3="3.03986"
                           yFract="0.51585808"
                           z3="2.7060"
                           zFract="0.49054165"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55448"
                           xFract="0.2637921"
                           y3="4.30281"
                           yFract="0.73017813"
                           z3="4.04987"
                           zFract="0.7341574"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.77493"
                           xFract="0.47089999"
                           y3="0.09668"
                           yFract="0.0164064"
                           z3="0.03383"
                           zFract="0.00613268"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55241"
                           xFract="0.77253475"
                           y3="1.41152"
                           yFract="0.23953208"
                           z3="1.29774"
                           zFract="0.23525334"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9133"
                           xFract="0.4943811"
                           y3="0.11509"
                           yFract="0.01953054"
                           z3="2.80388"
                           zFract="0.50828527"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55899"
                           xFract="0.77365136"
                           y3="1.36845"
                           yFract="0.23222319"
                           z3="4.27625"
                           zFract="0.7751954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.01243"
                           xFract="0.51120326"
                           y3="2.84275"
                           yFract="0.48240891"
                           z3="0.02352"
                           zFract="0.00426369"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26949"
                           xFract="0.72452379"
                           y3="4.53051"
                           yFract="0.76881836"
                           z3="1.28132"
                           zFract="0.23227673"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06102"
                           xFract="0.51944889"
                           y3="2.6851"
                           yFract="0.45565602"
                           z3="2.79122"
                           zFract="0.50599027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37961"
                           xFract="0.74321094"
                           y3="4.51205"
                           yFract="0.76568573"
                           z3="4.08409"
                           zFract="0.74036078"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;s5;s1s3s6;s2;s5s7s9;s2s4s10;s7s11;s2s6s10;s5s6s7s13;s2s4s6s7s8s10s11s12s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.594">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14953"
                           xFract="0.02537494"
                           y3="5.69884"
                           yFract="0.96708159"
                           z3="5.47814"
                           zFract="0.99307312"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33791"
                           xFract="0.22704061"
                           y3="1.59744"
                           yFract="0.27108233"
                           z3="1.46019"
                           zFract="0.26470215"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10792"
                           xFract="0.01831381"
                           y3="5.86933"
                           yFract="0.9960134"
                           z3="2.7218"
                           zFract="0.49340587"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30123"
                           xFract="0.22081609"
                           y3="1.60672"
                           yFract="0.27265713"
                           z3="4.08452"
                           zFract="0.74043873"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88611"
                           xFract="0.99886093"
                           y3="3.17376"
                           yFract="0.53858064"
                           z3="0.06929"
                           zFract="0.01256084"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6371"
                           xFract="0.27781255"
                           y3="4.30081"
                           yFract="0.72983874"
                           z3="1.45379"
                           zFract="0.26354196"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.63015"
                           xFract="0.95542504"
                           y3="3.03157"
                           yFract="0.51445128"
                           z3="2.71156"
                           zFract="0.49154957"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56939"
                           xFract="0.2663223"
                           y3="4.31262"
                           yFract="0.73184287"
                           z3="4.05155"
                           zFract="0.73446195"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.78203"
                           xFract="0.47210485"
                           y3="0.08384"
                           yFract="0.01422748"
                           z3="0.0275"
                           zFract="0.00498518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55804"
                           xFract="0.77349014"
                           y3="1.41024"
                           yFract="0.23931487"
                           z3="1.2990"
                           zFract="0.23548175"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91769"
                           xFract="0.49512608"
                           y3="0.11036"
                           yFract="0.01872787"
                           z3="2.80383"
                           zFract="0.5082762"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55797"
                           xFract="0.77347827"
                           y3="1.38037"
                           yFract="0.23424599"
                           z3="4.27325"
                           zFract="0.77465156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00553"
                           xFract="0.51003235"
                           y3="2.84906"
                           yFract="0.4834797"
                           z3="0.03408"
                           zFract="0.006178"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26949"
                           xFract="0.72452379"
                           y3="4.5264"
                           yFract="0.7681209"
                           z3="1.27785"
                           zFract="0.23164769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06143"
                           xFract="0.51951846"
                           y3="2.68302"
                           yFract="0.45530305"
                           z3="2.77818"
                           zFract="0.50362639"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37107"
                           xFract="0.74176171"
                           y3="4.50821"
                           yFract="0.76503409"
                           z3="4.08995"
                           zFract="0.74142307"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;s5;s1s3s6;s2;s5s7s9;s2s4s10;s7s11;s2s6s10;s5s6s7s13;s2s4s6s7s8s10s11s12s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.595">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14917"
                           xFract="0.02531385"
                           y3="5.69113"
                           yFract="0.96577322"
                           z3="5.48026"
                           zFract="0.99345743"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32881"
                           xFract="0.22549636"
                           y3="1.60027"
                           yFract="0.27156257"
                           z3="1.4588"
                           zFract="0.26445017"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10903"
                           xFract="0.01850217"
                           y3="5.87085"
                           yFract="0.99627134"
                           z3="2.72688"
                           zFract="0.49432676"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29437"
                           xFract="0.21965196"
                           y3="1.60437"
                           yFract="0.27225834"
                           z3="4.08308"
                           zFract="0.74017768"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88611"
                           xFract="0.99886093"
                           y3="3.17782"
                           yFract="0.53926961"
                           z3="0.06297"
                           zFract="0.01141515"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63544"
                           xFract="0.27753085"
                           y3="4.31054"
                           yFract="0.7314899"
                           z3="1.45696"
                           zFract="0.26411662"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.63171"
                           xFract="0.95568977"
                           y3="3.02368"
                           yFract="0.51311236"
                           z3="2.71719"
                           zFract="0.49257017"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58432"
                           xFract="0.26885589"
                           y3="4.32192"
                           yFract="0.73342106"
                           z3="4.05307"
                           zFract="0.73473749"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.78892"
                           xFract="0.47327407"
                           y3="0.07166"
                           yFract="0.01216056"
                           z3="0.02085"
                           zFract="0.00377967"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.56348"
                           xFract="0.7744133"
                           y3="1.40825"
                           yFract="0.23897717"
                           z3="1.30007"
                           zFract="0.23567572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92186"
                           xFract="0.49583372"
                           y3="0.10597"
                           yFract="0.01798289"
                           z3="2.80358"
                           zFract="0.50823088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55705"
                           xFract="0.77332214"
                           y3="1.39198"
                           yFract="0.23621618"
                           z3="4.27006"
                           zFract="0.77407328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99859"
                           xFract="0.50885464"
                           y3="2.85508"
                           yFract="0.48450129"
                           z3="0.04388"
                           zFract="0.00795453"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26952"
                           xFract="0.72452889"
                           y3="4.52262"
                           yFract="0.76747944"
                           z3="1.27522"
                           zFract="0.23117093"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06219"
                           xFract="0.51964743"
                           y3="2.68191"
                           yFract="0.45511469"
                           z3="2.76547"
                           zFract="0.50132233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36201"
                           xFract="0.74022425"
                           y3="4.50454"
                           yFract="0.7644113"
                           z3="4.09612"
                           zFract="0.74254157"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;s5;s1s3s6;s2;s5s7s9;s2s4s10;s7s11;s2s6s10;s5s6s7s13;s2s4s6s7s8s10s11s12s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.596">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14895"
                           xFract="0.02527651"
                           y3="5.68425"
                           yFract="0.9646057"
                           z3="5.4827"
                           zFract="0.99389975"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32004"
                           xFract="0.22400811"
                           y3="1.60287"
                           yFract="0.27200379"
                           z3="1.45666"
                           zFract="0.26406223"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1096"
                           xFract="0.0185989"
                           y3="5.87146"
                           yFract="0.99637486"
                           z3="2.73193"
                           zFract="0.49524222"/>
                     <atom elementType="Cu"
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                           x3="1.28786"
                           xFract="0.21854723"
                           y3="1.60214"
                           yFract="0.27187991"
                           z3="4.08234"
                           zFract="0.74004354"/>
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                           id="a5"
                           x3="5.8859"
                           xFract="0.99882529"
                           y3="3.18102"
                           yFract="0.53981264"
                           z3="0.05632"
                           zFract="0.01020965"/>
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                           id="a6"
                           x3="1.63366"
                           xFract="0.27722879"
                           y3="4.32013"
                           yFract="0.7331173"
                           z3="1.46046"
                           zFract="0.2647511"/>
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                           id="a7"
                           x3="5.6341"
                           xFract="0.95609534"
                           y3="3.01636"
                           yFract="0.51187018"
                           z3="2.72286"
                           zFract="0.49359802"/>
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                           x3="1.59915"
                           xFract="0.27137251"
                           y3="4.33063"
                           yFract="0.73489913"
                           z3="4.0544"
                           zFract="0.7349786"/>
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                           id="a9"
                           x3="2.79556"
                           xFract="0.47440086"
                           y3="0.0603"
                           yFract="0.01023279"
                           z3="0.01396"
                           zFract="0.00253066"/>
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                           id="a10"
                           x3="4.56868"
                           xFract="0.77529573"
                           y3="1.40557"
                           yFract="0.23852238"
                           z3="1.30089"
                           zFract="0.23582437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92583"
                           xFract="0.49650742"
                           y3="0.10203"
                           yFract="0.01731428"
                           z3="2.8031"
                           zFract="0.50814387"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55617"
                           xFract="0.77317281"
                           y3="1.40321"
                           yFract="0.23812189"
                           z3="4.26679"
                           zFract="0.7734805"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99163"
                           xFract="0.50767354"
                           y3="2.8607"
                           yFract="0.48545499"
                           z3="0.05288"
                           zFract="0.00958605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26964"
                           xFract="0.72454925"
                           y3="4.51917"
                           yFract="0.76689398"
                           z3="1.27349"
                           zFract="0.23085731"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06326"
                           xFract="0.51982901"
                           y3="2.68174"
                           yFract="0.45508584"
                           z3="2.75318"
                           zFract="0.49909441"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35254"
                           xFract="0.73861721"
                           y3="4.5010"
                           yFract="0.76381057"
                           z3="4.1025"
                           zFract="0.74369813"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;s5;s1s3s6;s2;s5s7s9;s2s4s10;s7s11;s2s6s10;s5s6s7s13;s2s4s6s7s8s10s11s12s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.597">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14884"
                           xFract="0.02525785"
                           y3="5.67826"
                           yFract="0.96358921"
                           z3="5.48539"
                           zFract="0.99438739"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31167"
                           xFract="0.22258774"
                           y3="1.60519"
                           yFract="0.27239749"
                           z3="1.45376"
                           zFract="0.26353652"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10959"
                           xFract="0.0185972"
                           y3="5.87115"
                           yFract="0.99632225"
                           z3="2.73694"
                           zFract="0.49615043"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28183"
                           xFract="0.21752395"
                           y3="1.60003"
                           yFract="0.27152185"
                           z3="4.08232"
                           zFract="0.74003991"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88554"
                           xFract="0.9987642"
                           y3="3.18338"
                           yFract="0.54021313"
                           z3="0.04938"
                           zFract="0.00895157"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63173"
                           xFract="0.27690127"
                           y3="4.32952"
                           yFract="0.73471076"
                           z3="1.46431"
                           zFract="0.26544902"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.63728"
                           xFract="0.95663498"
                           y3="3.00974"
                           yFract="0.51074677"
                           z3="2.72856"
                           zFract="0.49463131"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61377"
                           xFract="0.2738535"
                           y3="4.33864"
                           yFract="0.73625841"
                           z3="4.05554"
                           zFract="0.73518525"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.80194"
                           xFract="0.47548354"
                           y3="0.04992"
                           yFract="0.00847132"
                           z3="0.00689"
                           zFract="0.00124901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57361"
                           xFract="0.77613234"
                           y3="1.40223"
                           yFract="0.23795559"
                           z3="1.30141"
                           zFract="0.23591863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92959"
                           xFract="0.49714548"
                           y3="0.09864"
                           yFract="0.01673901"
                           z3="2.80235"
                           zFract="0.50800791"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55531"
                           xFract="0.77302687"
                           y3="1.41397"
                           yFract="0.23994784"
                           z3="4.26352"
                           zFract="0.77288771"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98468"
                           xFract="0.50649414"
                           y3="2.86583"
                           yFract="0.48632554"
                           z3="0.06104"
                           zFract="0.01106529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26991"
                           xFract="0.72459507"
                           y3="4.51604"
                           yFract="0.76636283"
                           z3="1.27272"
                           zFract="0.23071773"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06454"
                           xFract="0.52004622"
                           y3="2.68248"
                           yFract="0.45521142"
                           z3="2.74135"
                           zFract="0.49694988"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34274"
                           xFract="0.73695417"
                           y3="4.49756"
                           yFract="0.76322681"
                           z3="4.1090"
                           zFract="0.74487644"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
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                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;;s1s3s6;s2;s5s7s9;s2s4s10;s7s11;s2s6s10;s5s6s7s13;s2s4s6s7s8s10s11s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.598">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.14879"
                           xFract="0.02524936"
                           y3="5.67321"
                           yFract="0.96273223"
                           z3="5.48827"
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                     <atom elementType="Cu"
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                           x3="1.30377"
                           xFract="0.22124713"
                           y3="1.60717"
                           yFract="0.27273349"
                           z3="1.4501"
                           zFract="0.26287304"/>
                     <atom elementType="Cu"
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                           x3="0.10898"
                           xFract="0.01849368"
                           y3="5.86989"
                           yFract="0.99610843"
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                           zFract="0.49705502"/>
                     <atom elementType="Cu"
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                           xFract="0.2165991"
                           y3="1.59804"
                           yFract="0.27118415"
                           z3="4.08302"
                           zFract="0.74016681"/>
                     <atom elementType="Cu"
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                           xFract="0.99868444"
                           y3="3.18492"
                           yFract="0.54047447"
                           z3="0.04219"
                           zFract="0.00764817"/>
                     <atom elementType="Cu"
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                           x3="1.62961"
                           xFract="0.27654151"
                           y3="4.33866"
                           yFract="0.7362618"
                           z3="1.46847"
                           zFract="0.26620314"/>
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                           xFract="0.9573019"
                           y3="3.00394"
                           yFract="0.50976253"
                           z3="2.73425"
                           zFract="0.49566279"/>
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                           xFract="0.27628187"
                           y3="4.34589"
                           yFract="0.73748872"
                           z3="4.05645"
                           zFract="0.73535022"/>
                     <atom elementType="Cu"
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                           xFract="0.476517"
                           y3="0.04065"
                           yFract="0.00689822"
                           z3="5.51606"
                           zFract="0.99994723"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57823"
                           xFract="0.77691635"
                           y3="1.39824"
                           yFract="0.23727849"
                           z3="1.30158"
                           zFract="0.23594945"/>
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                           x3="2.93317"
                           xFract="0.497753"
                           y3="0.09589"
                           yFract="0.01627234"
                           z3="2.80133"
                           zFract="0.507823"/>
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                           x3="4.55441"
                           xFract="0.77287414"
                           y3="1.42421"
                           yFract="0.24168555"
                           z3="4.26031"
                           zFract="0.77230581"/>
                     <atom elementType="Cu"
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                           x3="2.97776"
                           xFract="0.50531983"
                           y3="2.8704"
                           yFract="0.48710106"
                           z3="0.06835"
                           zFract="0.01239044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27036"
                           xFract="0.72467143"
                           y3="4.51323"
                           yFract="0.76588598"
                           z3="1.27294"
                           zFract="0.23075761"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0660"
                           xFract="0.52029398"
                           y3="2.68406"
                           yFract="0.45547954"
                           z3="2.73003"
                           zFract="0.49489779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33272"
                           xFract="0.7352538"
                           y3="4.49418"
                           yFract="0.76265323"
                           z3="4.11555"
                           zFract="0.74606382"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
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                     <bond atomRefs2="a2 a15" order="S"/>
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                  <property dictRef="cml:molmass">
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                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;;s1s3s6;s4;s5s7;s2s4s10;s7s9s11;s2s6s10;s5s6s7s13;s2s4s6s7s8s10s11s12s13s14;s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.599">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1488"
                           xFract="0.02525106"
                           y3="5.66911"
                           yFract="0.96203647"
                           z3="5.49127"
                           zFract="0.99545331"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29637"
                           xFract="0.21999136"
                           y3="1.60877"
                           yFract="0.27300501"
                           z3="1.44572"
                           zFract="0.26207904"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10773"
                           xFract="0.01828156"
                           y3="5.86768"
                           yFract="0.9957334"
                           z3="2.7469"
                           zFract="0.49795598"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27162"
                           xFract="0.21579134"
                           y3="1.59618"
                           yFract="0.27086851"
                           z3="4.08442"
                           zFract="0.7404206"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88454"
                           xFract="0.9985945"
                           y3="3.18569"
                           yFract="0.54060513"
                           z3="0.03478"
                           zFract="0.00630489"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62727"
                           xFract="0.27614442"
                           y3="4.3475"
                           yFract="0.73776193"
                           z3="1.47292"
                           zFract="0.26700983"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.64585"
                           xFract="0.9580893"
                           y3="2.99906"
                           yFract="0.5089344"
                           z3="2.73991"
                           zFract="0.49668883"/>
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                           id="a8"
                           x3="1.64196"
                           xFract="0.27863728"
                           y3="4.3523"
                           yFract="0.73857648"
                           z3="4.05714"
                           zFract="0.7354753"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.81384"
                           xFract="0.47750294"
                           y3="0.03257"
                           yFract="0.00552706"
                           z3="5.50884"
                           zFract="0.99863839"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58252"
                           xFract="0.77764435"
                           y3="1.39366"
                           yFract="0.23650128"
                           z3="1.30138"
                           zFract="0.23591319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.93657"
                           xFract="0.49832997"
                           y3="0.09386"
                           yFract="0.01592785"
                           z3="2.8000"
                           zFract="0.5075819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55344"
                           xFract="0.77270953"
                           y3="1.43388"
                           yFract="0.24332653"
                           z3="4.25722"
                           zFract="0.77174565"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97086"
                           xFract="0.50414892"
                           y3="2.87434"
                           yFract="0.48776967"
                           z3="0.07482"
                           zFract="0.01356331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27105"
                           xFract="0.72478852"
                           y3="4.51071"
                           yFract="0.76545834"
                           z3="1.27417"
                           zFract="0.23098058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06756"
                           xFract="0.52055871"
                           y3="2.68643"
                           yFract="0.45588172"
                           z3="2.71923"
                           zFract="0.49293998"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32258"
                           xFract="0.73353306"
                           y3="4.49083"
                           yFract="0.76208474"
                           z3="4.12207"
                           zFract="0.74724576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;;s1s3s6;s4;s5s7;s2s4s10;s7s9s11;s2s6s10;s5s6s7s13;s2s4s6s7s8s10s11s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.600">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14884"
                           xFract="0.02525785"
                           y3="5.66596"
                           yFract="0.96150192"
                           z3="5.49434"
                           zFract="0.99600984"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28951"
                           xFract="0.21882723"
                           y3="1.60995"
                           yFract="0.27320525"
                           z3="1.44065"
                           zFract="0.26115995"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10586"
                           xFract="0.01796423"
                           y3="5.86455"
                           yFract="0.99520224"
                           z3="2.75188"
                           zFract="0.49885875"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2676"
                           xFract="0.21510915"
                           y3="1.59444"
                           yFract="0.27057323"
                           z3="4.08651"
                           zFract="0.74079947"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88399"
                           xFract="0.99850117"
                           y3="3.18573"
                           yFract="0.54061192"
                           z3="0.02721"
                           zFract="0.00493261"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6247"
                           xFract="0.2757083"
                           y3="4.35601"
                           yFract="0.73920606"
                           z3="1.47765"
                           zFract="0.26786729"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65113"
                           xFract="0.9589853"
                           y3="2.9952"
                           yFract="0.50827937"
                           z3="2.74551"
                           zFract="0.497704"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65534"
                           xFract="0.28090784"
                           y3="4.35783"
                           yFract="0.73951491"
                           z3="4.05759"
                           zFract="0.73555688"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.81935"
                           xFract="0.47843798"
                           y3="0.0258"
                           yFract="0.00437821"
                           z3="5.50166"
                           zFract="0.9973368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58646"
                           xFract="0.77831296"
                           y3="1.38851"
                           yFract="0.23562733"
                           z3="1.30079"
                           zFract="0.23580624"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.93982"
                           xFract="0.49888149"
                           y3="0.09262"
                           yFract="0.01571743"
                           z3="2.79836"
                           zFract="0.50728461"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55236"
                           xFract="0.77252626"
                           y3="1.44293"
                           yFract="0.24486229"
                           z3="4.25431"
                           zFract="0.77121813"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96401"
                           xFract="0.50298649"
                           y3="2.87762"
                           yFract="0.48832628"
                           z3="0.08045"
                           zFract="0.01458392"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27201"
                           xFract="0.72495143"
                           y3="4.50846"
                           yFract="0.76507652"
                           z3="1.27641"
                           zFract="0.23138665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06919"
                           xFract="0.52083532"
                           y3="2.68954"
                           yFract="0.45640948"
                           z3="2.70897"
                           zFract="0.49108005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3124"
                           xFract="0.73180553"
                           y3="4.48745"
                           yFract="0.76151116"
                           z3="4.12851"
                           zFract="0.7484132"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;;s1s3s6;s4;s5s7;s2s4s10;s7s9s11;s2s6s10;s5s6s7s13;s2s4s6s7s8s10s11s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.601">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.1489"
                           xFract="0.02526803"
                           y3="5.66374"
                           yFract="0.96112519"
                           z3="5.49742"
                           zFract="0.99656818"/>
                     <atom elementType="Cu"
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                           x3="1.28321"
                           xFract="0.21775813"
                           y3="1.61067"
                           yFract="0.27332743"
                           z3="1.43492"
                           zFract="0.26012122"/>
                     <atom elementType="Cu"
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                           x3="0.10334"
                           xFract="0.01753659"
                           y3="5.8605"
                           yFract="0.99451497"
                           z3="2.75689"
                           zFract="0.49976695"/>
                     <atom elementType="Cu"
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                           x3="1.26441"
                           xFract="0.21456781"
                           y3="1.59279"
                           yFract="0.27029323"
                           z3="4.08926"
                           zFract="0.74129799"/>
                     <atom elementType="Cu"
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                           x3="5.88344"
                           xFract="0.99840784"
                           y3="3.18508"
                           yFract="0.54050162"
                           z3="0.0195"
                           zFract="0.00353495"/>
                     <atom elementType="Cu"
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                           xFract="0.27522805"
                           y3="4.36415"
                           yFract="0.7405874"
                           z3="1.48261"
                           zFract="0.26876643"/>
                     <atom elementType="Cu"
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                           xFract="0.95998652"
                           y3="2.99241"
                           yFract="0.50780591"
                           z3="2.75102"
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                           xFract="0.28307658"
                           y3="4.36244"
                           yFract="0.74029722"
                           z3="4.0578"
                           zFract="0.73559495"/>
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                           x3="2.82457"
                           xFract="0.4793238"
                           y3="0.02038"
                           yFract="0.00345844"
                           z3="5.49459"
                           zFract="0.99605516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59005"
                           xFract="0.77892218"
                           y3="1.38284"
                           yFract="0.23466514"
                           z3="1.2998"
                           zFract="0.23562677"/>
                     <atom elementType="Cu"
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                           x3="2.94293"
                           xFract="0.49940925"
                           y3="0.09224"
                           yFract="0.01565294"
                           z3="2.79639"
                           zFract="0.50692749"/>
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                           id="a12"
                           x3="4.55112"
                           xFract="0.77231583"
                           y3="1.45134"
                           yFract="0.24628945"
                           z3="4.2516"
                           zFract="0.77072686"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95721"
                           xFract="0.50183254"
                           y3="2.8802"
                           yFract="0.4887641"
                           z3="0.08527"
                           zFract="0.01545768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27327"
                           xFract="0.72516525"
                           y3="4.50646"
                           yFract="0.76473712"
                           z3="1.27966"
                           zFract="0.23197581"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07083"
                           xFract="0.52111362"
                           y3="2.69332"
                           yFract="0.45705094"
                           z3="2.69927"
                           zFract="0.48932164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30228"
                           xFract="0.73008819"
                           y3="4.48402"
                           yFract="0.7609291"
                           z3="4.13481"
                           zFract="0.74955526"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;;s1s3s6;s4;s5s7;s2s4s10;s7s9s11;s2s6s10;s5s6s7s13;s2s4s6s7s8s10s11s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.602">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14895"
                           xFract="0.02527651"
                           y3="5.66243"
                           yFract="0.96090289"
                           z3="5.50046"
                           zFract="0.99711927"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27747"
                           xFract="0.21678407"
                           y3="1.61088"
                           yFract="0.27336307"
                           z3="1.42858"
                           zFract="0.25897191"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10019"
                           xFract="0.01700204"
                           y3="5.85557"
                           yFract="0.99367835"
                           z3="2.76195"
                           zFract="0.50068423"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2621"
                           xFract="0.21417581"
                           y3="1.59121"
                           yFract="0.27002511"
                           z3="4.09264"
                           zFract="0.74191071"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88291"
                           xFract="0.9983179"
                           y3="3.18381"
                           yFract="0.5402861"
                           z3="0.01168"
                           zFract="0.00211734"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61878"
                           xFract="0.27470368"
                           y3="4.37191"
                           yFract="0.74190426"
                           z3="1.48778"
                           zFract="0.26970364"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.66349"
                           xFract="0.96108277"
                           y3="2.99074"
                           yFract="0.50752251"
                           z3="2.75642"
                           zFract="0.49968175"/>
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                           id="a8"
                           x3="1.68024"
                           xFract="0.28513332"
                           y3="4.36609"
                           yFract="0.74091662"
                           z3="4.05775"
                           zFract="0.73558588"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.82951"
                           xFract="0.48016211"
                           y3="0.01639"
                           yFract="0.00278135"
                           z3="5.4877"
                           zFract="0.99480615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59327"
                           xFract="0.7794686"
                           y3="1.37671"
                           yFract="0.2336249"
                           z3="1.29842"
                           zFract="0.23537661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94593"
                           xFract="0.49991835"
                           y3="0.09279"
                           yFract="0.01574627"
                           z3="2.79409"
                           zFract="0.50651054"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54969"
                           xFract="0.77207317"
                           y3="1.4591"
                           yFract="0.24760631"
                           z3="4.24912"
                           zFract="0.77027729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95046"
                           xFract="0.50068708"
                           y3="2.88206"
                           yFract="0.48907974"
                           z3="0.08932"
                           zFract="0.01619186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27486"
                           xFract="0.72543507"
                           y3="4.50469"
                           yFract="0.76443676"
                           z3="1.28389"
                           zFract="0.23274262"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07246"
                           xFract="0.52139023"
                           y3="2.69772"
                           yFract="0.45779761"
                           z3="2.6901"
                           zFract="0.48765931"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.29228"
                           xFract="0.72839121"
                           y3="4.48047"
                           yFract="0.76032667"
                           z3="4.14092"
                           zFract="0.75066288"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;;s1s3s6;s4;s5s7;s2s4s10;s7s9s11;s2s6s10;s5s6s7s13;s2s4s6s7s8s10s11s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.603">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14898"
                           xFract="0.0252816"
                           y3="5.6620"
                           yFract="0.96082992"
                           z3="5.50341"
                           zFract="0.99765404"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27231"
                           xFract="0.21590843"
                           y3="1.61057"
                           yFract="0.27331046"
                           z3="1.42167"
                           zFract="0.25771927"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09639"
                           xFract="0.01635719"
                           y3="5.84979"
                           yFract="0.9926975"
                           z3="2.76709"
                           zFract="0.501616"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26071"
                           xFract="0.21393993"
                           y3="1.58966"
                           yFract="0.26976208"
                           z3="4.09661"
                           zFract="0.74263039"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88243"
                           xFract="0.99823644"
                           y3="3.18198"
                           yFract="0.53997555"
                           z3="0.00378"
                           zFract="0.00068524"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61541"
                           xFract="0.2741318"
                           y3="4.37927"
                           yFract="0.74315324"
                           z3="1.4931"
                           zFract="0.27066805"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.67049"
                           xFract="0.96227065"
                           y3="2.99021"
                           yFract="0.50743257"
                           z3="2.76168"
                           zFract="0.50063528"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69161"
                           xFract="0.28706279"
                           y3="4.36877"
                           yFract="0.74137141"
                           z3="4.05745"
                           zFract="0.7355315"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.83417"
                           xFract="0.4809529"
                           y3="0.01386"
                           yFract="0.00235201"
                           z3="5.48106"
                           zFract="0.99360245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59612"
                           xFract="0.77995224"
                           y3="1.37017"
                           yFract="0.23251507"
                           z3="1.29665"
                           zFract="0.23505574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94882"
                           xFract="0.50040877"
                           y3="0.09432"
                           yFract="0.01600591"
                           z3="2.79144"
                           zFract="0.50603015"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54804"
                           xFract="0.77179317"
                           y3="1.46619"
                           yFract="0.24880947"
                           z3="4.24688"
                           zFract="0.76987123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94376"
                           xFract="0.4995501"
                           y3="2.88321"
                           yFract="0.48927489"
                           z3="0.09262"
                           zFract="0.01679008"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2768"
                           xFract="0.72576429"
                           y3="4.50311"
                           yFract="0.76416864"
                           z3="1.28908"
                           zFract="0.23368346"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07404"
                           xFract="0.52165835"
                           y3="2.70267"
                           yFract="0.45863762"
                           z3="2.68145"
                           zFract="0.48609125"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28249"
                           xFract="0.72672987"
                           y3="4.47678"
                           yFract="0.75970049"
                           z3="4.14682"
                           zFract="0.75173242"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;;s1s3s6;s4;s5s7;s2s4s10;s7s9s11;s2s6s10;s5s6s7s13;s2s4s6s7s8s10s11s12s13s14;s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.604">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="0.14898"
                           xFract="0.0252816"
                           y3="5.66241"
                           yFract="0.96089949"
                           z3="5.50622"
                           zFract="0.99816344"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26772"
                           xFract="0.21512951"
                           y3="1.60969"
                           yFract="0.27316113"
                           z3="1.41425"
                           zFract="0.25637418"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09196"
                           xFract="0.01560543"
                           y3="5.84322"
                           yFract="0.99158258"
                           z3="2.77235"
                           zFract="0.50256953"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26027"
                           xFract="0.21386526"
                           y3="1.58812"
                           yFract="0.26950074"
                           z3="4.10114"
                           zFract="0.74345159"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88201"
                           xFract="0.99816517"
                           y3="3.17966"
                           yFract="0.53958185"
                           z3="5.51217"
                           zFract="0.99924205"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61178"
                           xFract="0.2735158"
                           y3="4.38622"
                           yFract="0.74433264"
                           z3="1.49855"
                           zFract="0.27165602"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.67801"
                           xFract="0.96354678"
                           y3="2.99086"
                           yFract="0.50754288"
                           z3="2.76677"
                           zFract="0.50155799"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70218"
                           xFract="0.28885649"
                           y3="4.37044"
                           yFract="0.74165481"
                           z3="4.0569"
                           zFract="0.73543179"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.83855"
                           xFract="0.48169618"
                           y3="0.01283"
                           yFract="0.00217722"
                           z3="5.47476"
                           zFract="0.99246039"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59859"
                           xFract="0.7803714"
                           y3="1.36328"
                           yFract="0.23134585"
                           z3="1.29453"
                           zFract="0.23467143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95164"
                           xFract="0.50088732"
                           y3="0.09687"
                           yFract="0.01643864"
                           z3="2.78845"
                           zFract="0.50548813"/>
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                           id="a12"
                           x3="4.54614"
                           xFract="0.77147074"
                           y3="1.47261"
                           yFract="0.24989893"
                           z3="4.24487"
                           zFract="0.76950685"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93713"
                           xFract="0.498425"
                           y3="2.88364"
                           yFract="0.48934786"
                           z3="0.09523"
                           zFract="0.01726322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27909"
                           xFract="0.7261529"
                           y3="4.50171"
                           yFract="0.76393106"
                           z3="1.29519"
                           zFract="0.23479107"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07557"
                           xFract="0.52191799"
                           y3="2.70812"
                           yFract="0.45956247"
                           z3="2.67332"
                           zFract="0.48461745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.27297"
                           xFract="0.72511434"
                           y3="4.4729"
                           yFract="0.75904206"
                           z3="4.15247"
                           zFract="0.75275665"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
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                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s3;;s1s3s6;s4;s7;s2s4s10;s5s7s9s11;s2s6s10;s6s7s13;s2s4s6s7s8s10s11s12s13s14;s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.605">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14894"
                           xFract="0.02527482"
                           y3="5.66359"
                           yFract="0.96109974"
                           z3="5.50884"
                           zFract="0.99863839"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2637"
                           xFract="0.21444733"
                           y3="1.60822"
                           yFract="0.27291167"
                           z3="1.40637"
                           zFract="0.2549457"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08689"
                           xFract="0.01474506"
                           y3="5.83589"
                           yFract="0.9903387"
                           z3="2.77776"
                           zFract="0.50355025"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26082"
                           xFract="0.2139586"
                           y3="1.58653"
                           yFract="0.26923092"
                           z3="4.10617"
                           zFract="0.74436342"/>
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                           id="a5"
                           x3="5.88166"
                           xFract="0.99810577"
                           y3="3.17691"
                           yFract="0.53911518"
                           z3="5.50418"
                           zFract="0.99779363"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60789"
                           xFract="0.27285567"
                           y3="4.39275"
                           yFract="0.74544077"
                           z3="1.50405"
                           zFract="0.27265306"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68602"
                           xFract="0.96490606"
                           y3="2.99267"
                           yFract="0.50785003"
                           z3="2.77168"
                           zFract="0.50244807"/>
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                           x3="1.71187"
                           xFract="0.29050087"
                           y3="4.37112"
                           yFract="0.7417702"
                           z3="4.05608"
                           zFract="0.73528315"/>
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                           id="a9"
                           x3="2.84265"
                           xFract="0.48239194"
                           y3="0.01333"
                           yFract="0.00226207"
                           z3="5.46887"
                           zFract="0.99139266"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.6007"
                           xFract="0.78072946"
                           y3="1.35609"
                           yFract="0.23012572"
                           z3="1.29206"
                           zFract="0.23422367"/>
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                           id="a11"
                           x3="2.95437"
                           xFract="0.5013506"
                           y3="0.10049"
                           yFract="0.01705295"
                           z3="2.78511"
                           zFract="0.50488266"/>
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                           id="a12"
                           x3="4.54396"
                           xFract="0.7711008"
                           y3="1.47836"
                           yFract="0.25087469"
                           z3="4.2431"
                           zFract="0.76918599"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93059"
                           xFract="0.49731518"
                           y3="2.88335"
                           yFract="0.48929865"
                           z3="0.09718"
                           zFract="0.01761672"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28174"
                           xFract="0.7266026"
                           y3="4.50047"
                           yFract="0.76372063"
                           z3="1.30218"
                           zFract="0.23605822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0770"
                           xFract="0.52216066"
                           y3="2.71401"
                           yFract="0.46056199"
                           z3="2.6657"
                           zFract="0.4832361"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26379"
                           xFract="0.72355652"
                           y3="4.4688"
                           yFract="0.7583463"
                           z3="4.15784"
                           zFract="0.75373012"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;s1s3s6;s4;s7;s2s4s9s10;s5s7s9s11;s2s6s10;s6s7s13;s2s4s6s7s8s10s11s12s13s14;s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.606">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14885"
                           xFract="0.02525954"
                           y3="5.66551"
                           yFract="0.96142556"
                           z3="5.51122"
                           zFract="0.99906983"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26024"
                           xFract="0.21386017"
                           y3="1.60612"
                           yFract="0.27255531"
                           z3="1.39809"
                           zFract="0.25344471"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08119"
                           xFract="0.01377778"
                           y3="5.82787"
                           yFract="0.98897772"
                           z3="2.78337"
                           zFract="0.50456723"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26236"
                           xFract="0.21421993"
                           y3="1.58486"
                           yFract="0.26894753"
                           z3="4.11165"
                           zFract="0.74535683"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88137"
                           xFract="0.99805656"
                           y3="3.1738"
                           yFract="0.53858742"
                           z3="5.4962"
                           zFract="0.99634702"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60375"
                           xFract="0.27215312"
                           y3="4.39885"
                           yFract="0.74647592"
                           z3="1.50956"
                           zFract="0.27365191"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69452"
                           xFract="0.9663485"
                           y3="2.99564"
                           yFract="0.50835403"
                           z3="2.77637"
                           zFract="0.50329827"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72063"
                           xFract="0.29198742"
                           y3="4.3708"
                           yFract="0.7417159"
                           z3="4.05499"
                           zFract="0.73508555"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.84647"
                           xFract="0.48304019"
                           y3="0.01537"
                           yFract="0.00260826"
                           z3="5.46346"
                           zFract="0.99041194"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60244"
                           xFract="0.78102473"
                           y3="1.34868"
                           yFract="0.22886826"
                           z3="1.28929"
                           zFract="0.23372153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95703"
                           xFract="0.50180199"
                           y3="0.1052"
                           yFract="0.01785223"
                           z3="2.78144"
                           zFract="0.50421736"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54149"
                           xFract="0.77068164"
                           y3="1.48345"
                           yFract="0.25173846"
                           z3="4.24153"
                           zFract="0.76890138"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92413"
                           xFract="0.49621893"
                           y3="2.88236"
                           yFract="0.48913065"
                           z3="0.09852"
                           zFract="0.01785963"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28475"
                           xFract="0.72711339"
                           y3="4.49936"
                           yFract="0.76353227"
                           z3="1.30999"
                           zFract="0.23747401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07834"
                           xFract="0.52238806"
                           y3="2.72029"
                           yFract="0.4616277"
                           z3="2.65855"
                           zFract="0.48193995"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25501"
                           xFract="0.72206657"
                           y3="4.46443"
                           yFract="0.75760472"
                           z3="4.16292"
                           zFract="0.75465102"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;s1s3s6;s4;s7;s2s4s9s10;s5s7s9s11;s2s6s10;s7s13;s2s4s6s7s8s10s11s12s13s14;s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.607">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.14871"
                           xFract="0.02523579"
                           y3="5.66809"
                           yFract="0.96186338"
                           z3="5.51333"
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                     <atom elementType="Cu"
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                           x3="1.25734"
                           xFract="0.21336805"
                           y3="1.60337"
                           yFract="0.27208864"
                           z3="1.3895"
                           zFract="0.25188752"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07485"
                           xFract="0.01270189"
                           y3="5.8192"
                           yFract="0.98750644"
                           z3="2.78922"
                           zFract="0.50562771"/>
                     <atom elementType="Cu"
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                           xFract="0.21465266"
                           y3="1.58306"
                           yFract="0.26864207"
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                           zFract="0.74641913"/>
                     <atom elementType="Cu"
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                           y3="3.1704"
                           yFract="0.53801045"
                           z3="5.48827"
                           zFract="0.99490948"/>
                     <atom elementType="Cu"
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                           x3="1.59938"
                           xFract="0.27141154"
                           y3="4.4045"
                           yFract="0.74743472"
                           z3="1.5150"
                           zFract="0.27463807"/>
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                           id="a7"
                           x3="5.70349"
                           xFract="0.96787069"
                           y3="2.99974"
                           yFract="0.50904979"
                           z3="2.78083"
                           zFract="0.50410678"/>
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                           xFract="0.29330428"
                           y3="4.3695"
                           yFract="0.74149529"
                           z3="4.05365"
                           zFract="0.73484264"/>
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                           xFract="0.48364261"
                           y3="0.01896"
                           yFract="0.00321747"
                           z3="5.45861"
                           zFract="0.98953273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60381"
                           xFract="0.78125722"
                           y3="1.3411"
                           yFract="0.22758195"
                           z3="1.28626"
                           zFract="0.23317225"/>
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                           xFract="0.50224151"
                           y3="0.11102"
                           yFract="0.01883987"
                           z3="2.77744"
                           zFract="0.50349224"/>
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                           x3="4.53872"
                           xFract="0.77021158"
                           y3="1.48789"
                           yFract="0.25249192"
                           z3="4.24016"
                           zFract="0.76865303"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9178"
                           xFract="0.49514474"
                           y3="2.88069"
                           yFract="0.48884725"
                           z3="0.0993"
                           zFract="0.01800103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28813"
                           xFract="0.72768697"
                           y3="4.49837"
                           yFract="0.76336427"
                           z3="1.31855"
                           zFract="0.23902576"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07957"
                           xFract="0.52259678"
                           y3="2.7269"
                           yFract="0.4627494"
                           z3="2.65187"
                           zFract="0.48072901"/>
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                           id="a16"
                           x3="4.24669"
                           xFract="0.72065468"
                           y3="4.4598"
                           yFract="0.75681902"
                           z3="4.16768"
                           zFract="0.75551391"/>
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                     <bond atomRefs2="a2 a11" order="S"/>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a7 a15" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;s1s3s6;s4;s7;s2s4s9s10;s5s7s9s11;s2s6s10;s7s13;s2s4s6s7s8s10s11s12s13s14;s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.608">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14851"
                           xFract="0.02520185"
                           y3="5.67126"
                           yFract="0.96240132"
                           z3="5.5151"
                           zFract="0.9997732"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25498"
                           xFract="0.21296756"
                           y3="1.59994"
                           yFract="0.27150657"
                           z3="1.38065"
                           zFract="0.2502832"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06788"
                           xFract="0.0115191"
                           y3="5.80996"
                           yFract="0.98593843"
                           z3="2.79534"
                           zFract="0.50673714"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26848"
                           xFract="0.21525848"
                           y3="1.58108"
                           yFract="0.26830607"
                           z3="4.12369"
                           zFract="0.74753944"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88099"
                           xFract="0.99799208"
                           y3="3.16679"
                           yFract="0.53739784"
                           z3="5.48042"
                           zFract="0.99348643"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59481"
                           xFract="0.27063602"
                           y3="4.40972"
                           yFract="0.74832054"
                           z3="1.52032"
                           zFract="0.27560247"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.71292"
                           xFract="0.96947094"
                           y3="3.00493"
                           yFract="0.50993053"
                           z3="2.78504"
                           zFract="0.50486997"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73511"
                           xFract="0.29444465"
                           y3="4.36725"
                           yFract="0.74111347"
                           z3="4.05205"
                           zFract="0.73455259"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.85328"
                           xFract="0.48419583"
                           y3="0.02408"
                           yFract="0.00408633"
                           z3="5.45438"
                           zFract="0.98876592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60482"
                           xFract="0.78142862"
                           y3="1.33343"
                           yFract="0.22628037"
                           z3="1.28301"
                           zFract="0.23258309"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96211"
                           xFract="0.50266406"
                           y3="0.11796"
                           yFract="0.02001757"
                           z3="2.77313"
                           zFract="0.50271093"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53566"
                           xFract="0.7696923"
                           y3="1.49168"
                           yFract="0.25313507"
                           z3="4.23893"
                           zFract="0.76843006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91161"
                           xFract="0.49409431"
                           y3="2.87837"
                           yFract="0.48845355"
                           z3="0.09955"
                           zFract="0.01804635"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29185"
                           xFract="0.72831824"
                           y3="4.49747"
                           yFract="0.76321154"
                           z3="1.32779"
                           zFract="0.24070078"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08068"
                           xFract="0.52278515"
                           y3="2.73378"
                           yFract="0.46391692"
                           z3="2.64564"
                           zFract="0.47959964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23888"
                           xFract="0.71932934"
                           y3="4.45487"
                           yFract="0.7559824"
                           z3="4.1721"
                           zFract="0.75631516"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" 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 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;s1s3s6;s4;s7;s2s4s9s10;s5s7s9s11;s2s6s10;s7s13;s2s4s6s7s8s10s11s12s13s14;s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.609">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14822"
                           xFract="0.02515263"
                           y3="5.67496"
                           yFract="0.9630292"
                           z3="0.00014"
                           zFract="0.00002538"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25315"
                           xFract="0.21265701"
                           y3="1.59581"
                           yFract="0.27080572"
                           z3="1.37164"
                           zFract="0.24864987"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06032"
                           xFract="0.01023618"
                           y3="5.80022"
                           yFract="0.98428557"
                           z3="2.80179"
                           zFract="0.50790639"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27305"
                           xFract="0.216034"
                           y3="1.5789"
                           yFract="0.26793613"
                           z3="4.13012"
                           zFract="0.74870506"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88089"
                           xFract="0.99797511"
                           y3="3.16303"
                           yFract="0.53675978"
                           z3="5.47271"
                           zFract="0.99208877"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59008"
                           xFract="0.26983335"
                           y3="4.4145"
                           yFract="0.7491317"
                           z3="1.52543"
                           zFract="0.27652881"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.72281"
                           xFract="0.97114925"
                           y3="3.01115"
                           yFract="0.51098605"
                           z3="2.78898"
                           zFract="0.50558421"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74073"
                           xFract="0.29539835"
                           y3="4.36411"
                           yFract="0.74058062"
                           z3="4.05021"
                           zFract="0.73421904"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.85625"
                           xFract="0.48469983"
                           y3="0.0307"
                           yFract="0.00520973"
                           z3="5.45082"
                           zFract="0.98812057"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60549"
                           xFract="0.78154231"
                           y3="1.32576"
                           yFract="0.22497878"
                           z3="1.27958"
                           zFract="0.2319613"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96451"
                           xFract="0.50307134"
                           y3="0.1260"
                           yFract="0.02138194"
                           z3="2.76855"
                           zFract="0.50188067"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5323"
                           xFract="0.76912212"
                           y3="1.49484"
                           yFract="0.25367132"
                           z3="4.23781"
                           zFract="0.76822702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90559"
                           xFract="0.49307273"
                           y3="2.87542"
                           yFract="0.48795294"
                           z3="0.09934"
                           zFract="0.01800828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29591"
                           xFract="0.72900722"
                           y3="4.49666"
                           yFract="0.76307408"
                           z3="1.33763"
                           zFract="0.24248456"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08165"
                           xFract="0.52294976"
                           y3="2.74085"
                           yFract="0.46511669"
                           z3="2.63986"
                           zFract="0.47855184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23163"
                           xFract="0.71809903"
                           y3="4.44966"
                           yFract="0.75509828"
                           z3="4.17617"
                           zFract="0.75705297"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" 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 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s3;;s3s6;s4;s7;s2s4s9s10;s5s7s9s11;s2s6s10;s7s13;s2s4s6s7s8s10s11s12s13s14;s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.610">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14786"
                           xFract="0.02509154"
                           y3="5.67908"
                           yFract="0.96372836"
                           z3="0.0011"
                           zFract="0.00019941"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25181"
                           xFract="0.21242962"
                           y3="1.59097"
                           yFract="0.26998438"
                           z3="1.36255"
                           zFract="0.24700204"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05216"
                           xFract="0.00885145"
                           y3="5.79006"
                           yFract="0.98256144"
                           z3="2.8086"
                           zFract="0.5091409"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27861"
                           xFract="0.21697752"
                           y3="1.57645"
                           yFract="0.26752037"
                           z3="4.13669"
                           zFract="0.74989607"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88084"
                           xFract="0.99796662"
                           y3="3.15919"
                           yFract="0.53610814"
                           z3="5.46519"
                           zFract="0.99072555"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58522"
                           xFract="0.26900862"
                           y3="4.41884"
                           yFract="0.74986819"
                           z3="1.53025"
                           zFract="0.27740257"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73314"
                           xFract="0.97290223"
                           y3="3.01834"
                           yFract="0.51220618"
                           z3="2.79265"
                           zFract="0.5062495"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74522"
                           xFract="0.29616029"
                           y3="4.36012"
                           yFract="0.73990352"
                           z3="4.04816"
                           zFract="0.73384741"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.85892"
                           xFract="0.48515293"
                           y3="0.03877"
                           yFract="0.00657919"
                           z3="5.44797"
                           zFract="0.98760392"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60583"
                           xFract="0.78160001"
                           y3="1.31819"
                           yFract="0.22369417"
                           z3="1.27604"
                           zFract="0.23131958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96678"
                           xFract="0.50345655"
                           y3="0.13513"
                           yFract="0.02293129"
                           z3="2.76373"
                           zFract="0.5010069"/>
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                           id="a12"
                           x3="4.52866"
                           xFract="0.76850442"
                           y3="1.49739"
                           yFract="0.25410405"
                           z3="4.23676"
                           zFract="0.76803668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8998"
                           xFract="0.49209018"
                           y3="2.87188"
                           yFract="0.48735221"
                           z3="0.09872"
                           zFract="0.01789589"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30027"
                           xFract="0.7297471"
                           y3="4.49593"
                           yFract="0.7629502"
                           z3="1.34797"
                           zFract="0.24435899"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08249"
                           xFract="0.5230923"
                           y3="2.74806"
                           yFract="0.46634021"
                           z3="2.63453"
                           zFract="0.47758563"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.22497"
                           xFract="0.71696884"
                           y3="4.44417"
                           yFract="0.75416664"
                           z3="4.1799"
                           zFract="0.75772914"/>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a7 a10" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s3;s5;s3s6;s4;s7;s2s4s9s10;s5s7s9s11;s2s6s10;s7s13;s2s4s6s7s8s10s11s12s13s14;s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.611">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1474"
                           xFract="0.02501348"
                           y3="5.68354"
                           yFract="0.96448521"
                           z3="0.00157"
                           zFract="0.00028461"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25096"
                           xFract="0.21228538"
                           y3="1.58542"
                           yFract="0.26904256"
                           z3="1.35348"
                           zFract="0.24535784"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04345"
                           xFract="0.00737338"
                           y3="5.77957"
                           yFract="0.98078131"
                           z3="2.81581"
                           zFract="0.51044793"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28513"
                           xFract="0.21808395"
                           y3="1.57373"
                           yFract="0.26705879"
                           z3="4.14333"
                           zFract="0.75109976"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88083"
                           xFract="0.99796493"
                           y3="3.15535"
                           yFract="0.5354565"
                           z3="5.45793"
                           zFract="0.98940946"/>
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                           id="a6"
                           x3="1.58029"
                           xFract="0.26817201"
                           y3="4.42274"
                           yFract="0.75053001"
                           z3="1.53469"
                           zFract="0.27820745"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74389"
                           xFract="0.97472648"
                           y3="3.02639"
                           yFract="0.51357225"
                           z3="2.79603"
                           zFract="0.50686222"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74857"
                           xFract="0.29672878"
                           y3="4.35537"
                           yFract="0.73909746"
                           z3="4.04591"
                           zFract="0.73343954"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86127"
                           xFract="0.48555172"
                           y3="0.04821"
                           yFract="0.00818114"
                           z3="5.44587"
                           zFract="0.98722324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60585"
                           xFract="0.7816034"
                           y3="1.3108"
                           yFract="0.2224401"
                           z3="1.27243"
                           zFract="0.23066516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96888"
                           xFract="0.50381292"
                           y3="0.14528"
                           yFract="0.02465372"
                           z3="2.7587"
                           zFract="0.50009507"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52477"
                           xFract="0.76784429"
                           y3="1.49936"
                           yFract="0.25443835"
                           z3="4.23571"
                           zFract="0.76784634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89427"
                           xFract="0.49115175"
                           y3="2.8678"
                           yFract="0.48665984"
                           z3="0.09773"
                           zFract="0.01771642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3049"
                           xFract="0.7305328"
                           y3="4.49528"
                           yFract="0.7628399"
                           z3="1.35869"
                           zFract="0.24630231"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08317"
                           xFract="0.5232077"
                           y3="2.75531"
                           yFract="0.46757052"
                           z3="2.62964"
                           zFract="0.47669917"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21893"
                           xFract="0.71594387"
                           y3="4.43841"
                           yFract="0.75318918"
                           z3="4.18327"
                           zFract="0.75834005"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s3;s5;s3s6;s4;s7;s2s4s10;s5s7s9s11;s2s6s10;s7s13;s2s4s6s7s8s10s11s12s13s14;s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.612">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14685"
                           xFract="0.02492015"
                           y3="5.68823"
                           yFract="0.9652811"
                           z3="0.0015"
                           zFract="0.00027192"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25055"
                           xFract="0.2122158"
                           y3="1.57917"
                           yFract="0.26798195"
                           z3="1.34455"
                           zFract="0.24373902"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03421"
                           xFract="0.00580537"
                           y3="5.76885"
                           yFract="0.97896215"
                           z3="2.82345"
                           zFract="0.5118329"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29256"
                           xFract="0.21934481"
                           y3="1.5707"
                           yFract="0.2665446"
                           z3="4.14991"
                           zFract="0.75229258"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88086"
                           xFract="0.99797002"
                           y3="3.15158"
                           yFract="0.53481673"
                           z3="5.45099"
                           zFract="0.98815139"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57533"
                           xFract="0.26733031"
                           y3="4.42623"
                           yFract="0.75112226"
                           z3="1.53866"
                           zFract="0.27892713"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75502"
                           xFract="0.97661522"
                           y3="3.03519"
                           yFract="0.51506559"
                           z3="2.79912"
                           zFract="0.50742238"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75077"
                           xFract="0.29710212"
                           y3="4.34994"
                           yFract="0.738176"
                           z3="4.04352"
                           zFract="0.73300628"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.8633"
                           xFract="0.4858962"
                           y3="0.05889"
                           yFract="0.00999351"
                           z3="5.44454"
                           zFract="0.98698213"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60559"
                           xFract="0.78155928"
                           y3="1.30372"
                           yFract="0.22123864"
                           z3="1.26881"
                           zFract="0.23000893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97079"
                           xFract="0.50413704"
                           y3="0.15639"
                           yFract="0.02653907"
                           z3="2.75352"
                           zFract="0.49915604"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52068"
                           xFract="0.76715023"
                           y3="1.50077"
                           yFract="0.25467763"
                           z3="4.23462"
                           zFract="0.76764874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88907"
                           xFract="0.49026932"
                           y3="2.86324"
                           yFract="0.48588602"
                           z3="0.09644"
                           zFract="0.01748257"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30977"
                           xFract="0.73135923"
                           y3="4.49471"
                           yFract="0.76274317"
                           z3="1.36968"
                           zFract="0.24829456"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0837"
                           xFract="0.52329764"
                           y3="2.76254"
                           yFract="0.46879744"
                           z3="2.6252"
                           zFract="0.47589429"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21352"
                           xFract="0.7150258"
                           y3="4.43243"
                           yFract="0.75217438"
                           z3="4.18631"
                           zFract="0.75889114"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s3;s5;s3s6;s4;s7;s2s4s10;s5s7s9s11;s2s6s10;s7s13;s2s4s6s8s10s11s12s13s14;s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.613">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1462"
                           xFract="0.02480984"
                           y3="5.69306"
                           yFract="0.96610074"
                           z3="0.00084"
                           zFract="0.00015227"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25056"
                           xFract="0.2122175"
                           y3="1.57222"
                           yFract="0.26680255"
                           z3="1.33589"
                           zFract="0.24216914"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0245"
                           xFract="0.0041576"
                           y3="5.75802"
                           yFract="0.97712432"
                           z3="2.83154"
                           zFract="0.51329945"/>
                     <atom elementType="Cu"
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                           x3="1.30083"
                           xFract="0.22074821"
                           y3="1.56734"
                           yFract="0.26597442"
                           z3="4.15632"
                           zFract="0.75345458"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88092"
                           xFract="0.9979802"
                           y3="3.14792"
                           yFract="0.53419564"
                           z3="5.44445"
                           zFract="0.98696582"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57041"
                           xFract="0.26649539"
                           y3="4.4293"
                           yFract="0.75164323"
                           z3="1.54206"
                           zFract="0.27954348"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7665"
                           xFract="0.97856336"
                           y3="3.04461"
                           yFract="0.51666414"
                           z3="2.8019"
                           zFract="0.50792633"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75182"
                           xFract="0.2972803"
                           y3="4.34396"
                           yFract="0.7371612"
                           z3="4.04101"
                           zFract="0.73255127"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86498"
                           xFract="0.4861813"
                           y3="0.07067"
                           yFract="0.01199256"
                           z3="5.44399"
                           zFract="0.98688243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60508"
                           xFract="0.78147274"
                           y3="1.29705"
                           yFract="0.22010675"
                           z3="1.26525"
                           zFract="0.22936357"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97246"
                           xFract="0.50442043"
                           y3="0.16837"
                           yFract="0.02857205"
                           z3="2.74823"
                           zFract="0.49819708"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51643"
                           xFract="0.76642901"
                           y3="1.50165"
                           yFract="0.25482696"
                           z3="4.23342"
                           zFract="0.76743121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88426"
                           xFract="0.48945307"
                           y3="2.85826"
                           yFract="0.48504093"
                           z3="0.09489"
                           zFract="0.01720159"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31482"
                           xFract="0.7322162"
                           y3="4.49421"
                           yFract="0.76265832"
                           z3="1.38079"
                           zFract="0.25030858"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08406"
                           xFract="0.52335873"
                           y3="2.76966"
                           yFract="0.47000569"
                           z3="2.62121"
                           zFract="0.47517099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20876"
                           xFract="0.71421804"
                           y3="4.42628"
                           yFract="0.75113074"
                           z3="4.18902"
                           zFract="0.75938241"/>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a7 a10" order="S"/>
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                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                  <property dictRef="cml:molmass">
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                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s3;s5;s3s6;s4;s7;s2s4s10;s5s7s9s11;s2s6s10;s7s13;s2s4s6s8s10s11s12s13s14;s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.614">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14543"
                           xFract="0.02467918"
                           y3="5.69792"
                           yFract="0.96692547"
                           z3="5.5159"
                           zFract="0.99991822"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25096"
                           xFract="0.21228538"
                           y3="1.56462"
                           yFract="0.26551284"
                           z3="1.32762"
                           zFract="0.24066996"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01438"
                           xFract="0.00244026"
                           y3="5.74721"
                           yFract="0.97528988"
                           z3="2.84008"
                           zFract="0.51484758"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30986"
                           xFract="0.22228059"
                           y3="1.56366"
                           yFract="0.26534993"
                           z3="4.16244"
                           zFract="0.75456401"/>
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                           id="a5"
                           x3="5.8810"
                           xFract="0.99799377"
                           y3="3.14443"
                           yFract="0.53360339"
                           z3="5.43837"
                           zFract="0.98586364"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56559"
                           xFract="0.26567745"
                           y3="4.43199"
                           yFract="0.75209972"
                           z3="1.54481"
                           zFract="0.280042"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77828"
                           xFract="0.9805624"
                           y3="3.0545"
                           yFract="0.51834246"
                           z3="2.80438"
                           zFract="0.50837591"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75176"
                           xFract="0.29727012"
                           y3="4.33755"
                           yFract="0.73607344"
                           z3="4.03846"
                           zFract="0.732089"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86631"
                           xFract="0.48640699"
                           y3="0.08337"
                           yFract="0.01414772"
                           z3="5.44422"
                           zFract="0.98692412"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60435"
                           xFract="0.78134886"
                           y3="1.29089"
                           yFract="0.21906142"
                           z3="1.26181"
                           zFract="0.22873997"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97383"
                           xFract="0.50465292"
                           y3="0.18108"
                           yFract="0.03072891"
                           z3="2.74289"
                           zFract="0.49722905"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51209"
                           xFract="0.76569252"
                           y3="1.50205"
                           yFract="0.25489484"
                           z3="4.23207"
                           zFract="0.76718648"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8799"
                           xFract="0.48871319"
                           y3="2.85294"
                           yFract="0.48413813"
                           z3="0.09317"
                           zFract="0.01688979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31999"
                           xFract="0.73309354"
                           y3="4.49379"
                           yFract="0.76258705"
                           z3="1.39187"
                           zFract="0.25231715"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08423"
                           xFract="0.52338758"
                           y3="2.77657"
                           yFract="0.4711783"
                           z3="2.61766"
                           zFract="0.47452744"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20462"
                           xFract="0.71351549"
                           y3="4.4200"
                           yFract="0.75006504"
                           z3="4.19141"
                           zFract="0.75981567"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" 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="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s3;s5;s1s3s6;s4;s7;s2s4s10;s5s7s9s11;s2s6s10;s7s13;s2s4s6s8s10s11s12s13s14;s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.615">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14452"
                           xFract="0.02452475"
                           y3="5.70269"
                           yFract="0.96773493"
                           z3="5.51392"
                           zFract="0.99955929"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25169"
                           xFract="0.21240925"
                           y3="1.55639"
                           yFract="0.26411623"
                           z3="1.31987"
                           zFract="0.23926505"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00393"
                           xFract="0.00066691"
                           y3="5.73656"
                           yFract="0.9734826"
                           z3="2.84909"
                           zFract="0.5164809"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31954"
                           xFract="0.22392326"
                           y3="1.55966"
                           yFract="0.26467114"
                           z3="4.16812"
                           zFract="0.75559367"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8811"
                           xFract="0.99801074"
                           y3="3.14114"
                           yFract="0.53304509"
                           z3="5.43283"
                           zFract="0.98485935"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56093"
                           xFract="0.26488666"
                           y3="4.43434"
                           yFract="0.75249851"
                           z3="1.54683"
                           zFract="0.28040818"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7903"
                           xFract="0.98260217"
                           y3="3.06469"
                           yFract="0.52007168"
                           z3="2.80657"
                           zFract="0.50877291"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75062"
                           xFract="0.29707666"
                           y3="4.33083"
                           yFract="0.73493307"
                           z3="4.03592"
                           zFract="0.73162856"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86728"
                           xFract="0.4865716"
                           y3="0.09678"
                           yFract="0.01642337"
                           z3="5.44522"
                           zFract="0.9871054"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60347"
                           xFract="0.78119952"
                           y3="1.28537"
                           yFract="0.21812468"
                           z3="1.25856"
                           zFract="0.22815081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97486"
                           xFract="0.50482771"
                           y3="0.19441"
                           yFract="0.03299098"
                           z3="2.73757"
                           zFract="0.49626464"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50774"
                           xFract="0.76495434"
                           y3="1.50202"
                           yFract="0.25488975"
                           z3="4.23049"
                           zFract="0.76690006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87605"
                           xFract="0.48805985"
                           y3="2.84736"
                           yFract="0.48319122"
                           z3="0.09133"
                           zFract="0.01655623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32523"
                           xFract="0.73398276"
                           y3="4.49345"
                           yFract="0.76252935"
                           z3="1.40278"
                           zFract="0.25429491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08422"
                           xFract="0.52338588"
                           y3="2.7832"
                           yFract="0.4723034"
                           z3="2.61455"
                           zFract="0.47396367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20109"
                           xFract="0.71291645"
                           y3="4.41367"
                           yFract="0.74899085"
                           z3="4.19352"
                           zFract="0.76019817"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" 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="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s3;s5;s1s3s6;s4;s7;s2s4s10;s5s7s9s11;s2s6s10;s7s13;s2s4s6s8s10s11s12s13s14;s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.616">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.14348"
                           xFract="0.02434827"
                           y3="5.70727"
                           yFract="0.96851215"
                           z3="5.51124"
                           zFract="0.99907346"/>
                     <atom elementType="Cu"
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                           x3="1.25272"
                           xFract="0.21258404"
                           y3="1.54761"
                           yFract="0.26262628"
                           z3="1.31277"
                           zFract="0.23797796"/>
                     <atom elementType="Cu"
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                           x3="5.88605"
                           xFract="0.99885075"
                           y3="5.72621"
                           yFract="0.97172622"
                           z3="2.85856"
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                     <atom elementType="Cu"
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                           xFract="0.22565758"
                           y3="1.55537"
                           yFract="0.26394313"
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                           zFract="0.75652363"/>
                     <atom elementType="Cu"
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                           xFract="0.99802941"
                           y3="3.13809"
                           yFract="0.53252751"
                           z3="5.4279"
                           zFract="0.98396565"/>
                     <atom elementType="Cu"
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                           x3="1.55651"
                           xFract="0.26413659"
                           y3="4.43639"
                           yFract="0.75284639"
                           z3="1.54802"
                           zFract="0.28062391"/>
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                           xFract="0.98466909"
                           y3="3.07499"
                           yFract="0.52181957"
                           z3="2.80846"
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                           xFract="0.29671351"
                           y3="4.32395"
                           yFract="0.73376555"
                           z3="4.03344"
                           zFract="0.73117898"/>
                     <atom elementType="Cu"
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                           x3="2.86791"
                           xFract="0.48667851"
                           y3="0.11068"
                           yFract="0.01878217"
                           z3="5.44695"
                           zFract="0.98741902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.6025"
                           xFract="0.78103492"
                           y3="1.28058"
                           yFract="0.21731183"
                           z3="1.25555"
                           zFract="0.22760516"/>
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                           x3="2.97551"
                           xFract="0.50493801"
                           y3="0.2082"
                           yFract="0.03533112"
                           z3="2.73232"
                           zFract="0.49531292"/>
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                           id="a12"
                           x3="4.50344"
                           xFract="0.76422464"
                           y3="1.50162"
                           yFract="0.25482187"
                           z3="4.22864"
                           zFract="0.76656469"/>
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                           id="a13"
                           x3="2.87278"
                           xFract="0.48750494"
                           y3="2.84161"
                           yFract="0.48221545"
                           z3="0.08944"
                           zFract="0.01621362"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33046"
                           xFract="0.73487028"
                           y3="4.4932"
                           yFract="0.76248693"
                           z3="1.41336"
                           zFract="0.25621284"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0840"
                           xFract="0.52334855"
                           y3="2.78946"
                           yFract="0.47336571"
                           z3="2.61188"
                           zFract="0.47347965"/>
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                           id="a16"
                           x3="4.19811"
                           xFract="0.71241075"
                           y3="4.40736"
                           yFract="0.74792005"
                           z3="4.19537"
                           zFract="0.76053353"/>
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                     <bond atomRefs2="a2 a11" order="S"/>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                  <property dictRef="cml:molmass">
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                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1s6;s4;s7;s2s4s10;s5s7s9s11;s2s6s10;s3s7s13;s2s4s6s8s10s11s12s13s14;s3s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.617">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14228"
                           xFract="0.02414463"
                           y3="5.71154"
                           yFract="0.96923676"
                           z3="5.50782"
                           zFract="0.99845349"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25397"
                           xFract="0.21279617"
                           y3="1.53832"
                           yFract="0.26104978"
                           z3="1.30645"
                           zFract="0.23683228"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87518"
                           xFract="0.99700613"
                           y3="5.71629"
                           yFract="0.97004282"
                           z3="2.86849"
                           zFract="0.51999772"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34037"
                           xFract="0.22745807"
                           y3="1.55082"
                           yFract="0.26317101"
                           z3="4.17768"
                           zFract="0.7573267"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88135"
                           xFract="0.99805317"
                           y3="3.13528"
                           yFract="0.53205066"
                           z3="5.42364"
                           zFract="0.9831934"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55238"
                           xFract="0.26343574"
                           y3="4.43819"
                           yFract="0.75315184"
                           z3="1.54832"
                           zFract="0.28067829"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.81477"
                           xFract="0.98675468"
                           y3="3.08521"
                           yFract="0.52355388"
                           z3="2.81006"
                           zFract="0.50940557"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74541"
                           xFract="0.29619254"
                           y3="4.31704"
                           yFract="0.73259293"
                           z3="4.03111"
                           zFract="0.7307566"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86821"
                           xFract="0.48672942"
                           y3="0.12481"
                           yFract="0.02118"
                           z3="5.4494"
                           zFract="0.98786315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60149"
                           xFract="0.78086352"
                           y3="1.27663"
                           yFract="0.21664152"
                           z3="1.25285"
                           zFract="0.22711571"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97573"
                           xFract="0.50497535"
                           y3="0.22229"
                           yFract="0.03772216"
                           z3="2.72719"
                           zFract="0.49438296"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49927"
                           xFract="0.76351699"
                           y3="1.5009"
                           yFract="0.25469969"
                           z3="4.22648"
                           zFract="0.76617313"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87016"
                           xFract="0.48706033"
                           y3="2.83578"
                           yFract="0.48122612"
                           z3="0.08758"
                           zFract="0.01587644"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33561"
                           xFract="0.73574422"
                           y3="4.49304"
                           yFract="0.76245978"
                           z3="1.42346"
                           zFract="0.25804376"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08357"
                           xFract="0.52327558"
                           y3="2.79529"
                           yFract="0.47435504"
                           z3="2.60964"
                           zFract="0.47307359"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19565"
                           xFract="0.7119933"
                           y3="4.40114"
                           yFract="0.74686453"
                           z3="4.1970"
                           zFract="0.76082902"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" 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="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1s6;s4;s7;s2s4s10;s5s7s9s11;s2s6s10;s3s7s13;s2s4s6s8s10s11s12s13s14;s3s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.618">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1409"
                           xFract="0.02391044"
                           y3="5.71542"
                           yFract="0.96989518"
                           z3="5.50365"
                           zFract="0.99769755"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25539"
                           xFract="0.21303714"
                           y3="1.52861"
                           yFract="0.25940202"
                           z3="1.30102"
                           zFract="0.23584793"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86424"
                           xFract="0.99514964"
                           y3="5.70693"
                           yFract="0.96845445"
                           z3="2.87884"
                           zFract="0.52187396"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35124"
                           xFract="0.22930269"
                           y3="1.54605"
                           yFract="0.26236155"
                           z3="4.18129"
                           zFract="0.75798112"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8815"
                           xFract="0.99807862"
                           y3="3.13274"
                           yFract="0.53161963"
                           z3="5.42011"
                           zFract="0.98255348"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54862"
                           xFract="0.26279767"
                           y3="4.4398"
                           yFract="0.75342506"
                           z3="1.54767"
                           zFract="0.28056046"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82707"
                           xFract="0.98884196"
                           y3="3.09515"
                           yFract="0.52524068"
                           z3="2.81139"
                           zFract="0.50964667"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7415"
                           xFract="0.29552902"
                           y3="4.31026"
                           yFract="0.73144238"
                           z3="4.02899"
                           zFract="0.73037229"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.8682"
                           xFract="0.48672772"
                           y3="0.13893"
                           yFract="0.02357614"
                           z3="5.45252"
                           zFract="0.98842874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60053"
                           xFract="0.78070061"
                           y3="1.2736"
                           yFract="0.21612734"
                           z3="1.25051"
                           zFract="0.22669152"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97549"
                           xFract="0.50493462"
                           y3="0.2365"
                           yFract="0.04013357"
                           z3="2.72223"
                           zFract="0.49348382"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49533"
                           xFract="0.76284838"
                           y3="1.49993"
                           yFract="0.25453508"
                           z3="4.22396"
                           zFract="0.76571631"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.86822"
                           xFract="0.48673112"
                           y3="2.82998"
                           yFract="0.48024187"
                           z3="0.08579"
                           zFract="0.01555195"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34061"
                           xFract="0.73659271"
                           y3="4.49299"
                           yFract="0.76245129"
                           z3="1.43293"
                           zFract="0.25976048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08292"
                           xFract="0.52316527"
                           y3="2.8006"
                           yFract="0.47525614"
                           z3="2.60781"
                           zFract="0.47274184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19364"
                           xFract="0.7116522"
                           y3="4.39508"
                           yFract="0.74583616"
                           z3="4.19844"
                           zFract="0.76109006"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" 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="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1s6;s4;;s2s4s10;s5s7s9s11;s2s6s10;s3s7s13;s2s4s6s8s10s11s12s13s14;s3s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.619">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="0.13932"
                           xFract="0.02364232"
                           y3="5.71881"
                           yFract="0.97047046"
                           z3="5.49872"
                           zFract="0.99680384"/>
                     <atom elementType="Cu"
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                           x3="1.25692"
                           xFract="0.21329678"
                           y3="1.51857"
                           yFract="0.25769825"
                           z3="1.29658"
                           zFract="0.23504305"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.85334"
                           xFract="0.99329993"
                           y3="5.69826"
                           yFract="0.96698317"
                           z3="2.88959"
                           zFract="0.52382271"/>
                     <atom elementType="Cu"
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                           x3="1.3622"
                           xFract="0.23116258"
                           y3="1.54112"
                           yFract="0.26152494"
                           z3="4.18398"
                           zFract="0.75846876"/>
                     <atom elementType="Cu"
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                           x3="5.88167"
                           xFract="0.99810747"
                           y3="3.13043"
                           yFract="0.53122762"
                           z3="5.41736"
                           zFract="0.98205496"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54528"
                           xFract="0.26223088"
                           y3="4.44129"
                           yFract="0.75367791"
                           z3="1.5460"
                           zFract="0.28025772"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83931"
                           xFract="0.99091907"
                           y3="3.10463"
                           yFract="0.52684942"
                           z3="2.81244"
                           zFract="0.50983702"/>
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                           xFract="0.29474332"
                           y3="4.30374"
                           yFract="0.73033595"
                           z3="4.02714"
                           zFract="0.73003692"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86792"
                           xFract="0.48668021"
                           y3="0.15279"
                           yFract="0.02592815"
                           z3="5.4563"
                           zFract="0.98911398"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5997"
                           xFract="0.78055976"
                           y3="1.27158"
                           yFract="0.21578455"
                           z3="1.24858"
                           zFract="0.22634165"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97475"
                           xFract="0.50480904"
                           y3="0.25066"
                           yFract="0.04253649"
                           z3="2.71749"
                           zFract="0.49262455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49168"
                           xFract="0.76222899"
                           y3="1.49878"
                           yFract="0.25433993"
                           z3="4.22105"
                           zFract="0.76518878"/>
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                           id="a13"
                           x3="2.86701"
                           xFract="0.48652578"
                           y3="2.82429"
                           yFract="0.47927629"
                           z3="0.08416"
                           zFract="0.01525646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3454"
                           xFract="0.73740557"
                           y3="4.49304"
                           yFract="0.76245978"
                           z3="1.44164"
                           zFract="0.26133942"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08204"
                           xFract="0.52301594"
                           y3="2.80535"
                           yFract="0.47606221"
                           z3="2.60639"
                           zFract="0.47248443"/>
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                           id="a16"
                           x3="4.19199"
                           xFract="0.7113722"
                           y3="4.38924"
                           yFract="0.74484513"
                           z3="4.19973"
                           zFract="0.76132391"/>
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                     <bond atomRefs2="a2 a15" order="S"/>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a4 a15" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                  <property dictRef="cml:molmass">
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                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1s6;s4;;s2s4s10;s5s7s9s11;s2s6s10;s3s7s13;s2s4s6s8s10s11s12s13s14;s3s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.620">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13753"
                           xFract="0.02333856"
                           y3="5.72166"
                           yFract="0.9709541"
                           z3="5.49304"
                           zFract="0.99577418"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25848"
                           xFract="0.2135615"
                           y3="1.50827"
                           yFract="0.25595036"
                           z3="1.29323"
                           zFract="0.23443577"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84256"
                           xFract="0.99147058"
                           y3="5.6904"
                           yFract="0.96564934"
                           z3="2.90069"
                           zFract="0.52583491"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37312"
                           xFract="0.23301568"
                           y3="1.53609"
                           yFract="0.26067136"
                           z3="4.18565"
                           zFract="0.7587715"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88186"
                           xFract="0.99813971"
                           y3="3.12835"
                           yFract="0.53087465"
                           z3="5.41543"
                           zFract="0.9817051"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54241"
                           xFract="0.26174385"
                           y3="4.44272"
                           yFract="0.75392057"
                           z3="1.54329"
                           zFract="0.27976646"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8514"
                           xFract="0.99297071"
                           y3="3.11345"
                           yFract="0.52834615"
                           z3="2.81323"
                           zFract="0.50998023"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73163"
                           xFract="0.2938541"
                           y3="4.29759"
                           yFract="0.72929231"
                           z3="4.02563"
                           zFract="0.72976319"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86743"
                           xFract="0.48659706"
                           y3="0.16614"
                           yFract="0.02819362"
                           z3="5.46068"
                           zFract="0.98990798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59906"
                           xFract="0.78045116"
                           y3="1.27062"
                           yFract="0.21562164"
                           z3="1.2471"
                           zFract="0.22607335"/>
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                           id="a11"
                           x3="2.9735"
                           xFract="0.50459692"
                           y3="0.26459"
                           yFract="0.04490039"
                           z3="2.71301"
                           zFract="0.49181242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48841"
                           xFract="0.76167407"
                           y3="1.49751"
                           yFract="0.25412441"
                           z3="4.21774"
                           zFract="0.76458875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.86656"
                           xFract="0.48644942"
                           y3="2.81881"
                           yFract="0.47834634"
                           z3="0.08272"
                           zFract="0.01499542"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34991"
                           xFract="0.73817091"
                           y3="4.49319"
                           yFract="0.76248523"
                           z3="1.44948"
                           zFract="0.26276065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08091"
                           xFract="0.52282418"
                           y3="2.8095"
                           yFract="0.47676645"
                           z3="2.60534"
                           zFract="0.47229408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19064"
                           xFract="0.71114311"
                           y3="4.38369"
                           yFract="0.7439033"
                           z3="4.20091"
                           zFract="0.76153782"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" 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="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1s6;s4;;s2s4s10;s5s7s9s11;s2s6s10;s3s7s13;s2s4s6s8s10s11s12s13s14;s3s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.621">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1355"
                           xFract="0.02299408"
                           y3="5.72391"
                           yFract="0.97133592"
                           z3="5.4866"
                           zFract="0.99460674"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25999"
                           xFract="0.21381775"
                           y3="1.49779"
                           yFract="0.25417193"
                           z3="1.29103"
                           zFract="0.23403695"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.83201"
                           xFract="0.98968027"
                           y3="5.68343"
                           yFract="0.96446655"
                           z3="2.9121"
                           zFract="0.52790331"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38384"
                           xFract="0.23483484"
                           y3="1.53103"
                           yFract="0.25981269"
                           z3="4.1862"
                           zFract="0.7588712"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88208"
                           xFract="0.99817705"
                           y3="3.12646"
                           yFract="0.53055392"
                           z3="5.41435"
                           zFract="0.98150931"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54005"
                           xFract="0.26134336"
                           y3="4.44417"
                           yFract="0.75416664"
                           z3="1.53951"
                           zFract="0.27908122"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.86325"
                           xFract="0.99498163"
                           y3="3.12144"
                           yFract="0.52970204"
                           z3="2.81374"
                           zFract="0.51007268"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7259"
                           xFract="0.29288173"
                           y3="4.29194"
                           yFract="0.72833351"
                           z3="4.02453"
                           zFract="0.72956378"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86676"
                           xFract="0.48648336"
                           y3="0.17876"
                           yFract="0.03033521"
                           z3="5.46564"
                           zFract="0.99080713"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59872"
                           xFract="0.78039346"
                           y3="1.27078"
                           yFract="0.21564879"
                           z3="1.24608"
                           zFract="0.22588845"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97172"
                           xFract="0.50429486"
                           y3="0.27812"
                           yFract="0.0471964"
                           z3="2.7088"
                           zFract="0.49104924"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48558"
                           xFract="0.76119383"
                           y3="1.49619"
                           yFract="0.25390041"
                           z3="4.2140"
                           zFract="0.76391076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8669"
                           xFract="0.48650712"
                           y3="2.81363"
                           yFract="0.47746731"
                           z3="0.08155"
                           zFract="0.01478332"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35408"
                           xFract="0.73887855"
                           y3="4.49345"
                           yFract="0.76252935"
                           z3="1.45635"
                           zFract="0.26400604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07953"
                           xFract="0.52259"
                           y3="2.81302"
                           yFract="0.47736379"
                           z3="2.60466"
                           zFract="0.47217081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.18949"
                           xFract="0.71094796"
                           y3="4.37847"
                           yFract="0.74301748"
                           z3="4.20202"
                           zFract="0.76173904"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" 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="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1s6;s4;;s2s4s10;s5s7s9s11;s2s6s10;s3s7s13;s2s4s6s8s10s11s12s13s14;s3s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.622">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="0.1332"
                           xFract="0.02260377"
                           y3="5.72551"
                           yFract="0.97160744"
                           z3="5.47943"
                           zFract="0.99330697"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2614"
                           xFract="0.21405702"
                           y3="1.48721"
                           yFract="0.25237652"
                           z3="1.29003"
                           zFract="0.23385567"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82177"
                           xFract="0.98794256"
                           y3="5.67745"
                           yFract="0.96345175"
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                           zFract="0.53001884"/>
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                           x3="1.39425"
                           xFract="0.2366014"
                           y3="1.5260"
                           yFract="0.25895911"
                           z3="4.18557"
                           zFract="0.758757"/>
                     <atom elementType="Cu"
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                           x3="5.88235"
                           xFract="0.99822287"
                           y3="3.12472"
                           yFract="0.53025865"
                           z3="5.41415"
                           zFract="0.98147306"/>
                     <atom elementType="Cu"
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                           x3="1.53824"
                           xFract="0.26103621"
                           y3="4.44571"
                           yFract="0.75442797"
                           z3="1.53462"
                           zFract="0.27819476"/>
                     <atom elementType="Cu"
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                           x3="5.87477"
                           xFract="0.99693656"
                           y3="3.12844"
                           yFract="0.53088992"
                           z3="2.81398"
                           zFract="0.51011619"/>
                     <atom elementType="Cu"
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                           x3="1.71979"
                           xFract="0.29184488"
                           y3="4.28688"
                           yFract="0.72747484"
                           z3="4.02391"
                           zFract="0.72945139"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86598"
                           xFract="0.48635099"
                           y3="0.19043"
                           yFract="0.03231558"
                           z3="5.47116"
                           zFract="0.99180779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59875"
                           xFract="0.78039855"
                           y3="1.27209"
                           yFract="0.21587109"
                           z3="1.24556"
                           zFract="0.22579418"/>
                     <atom elementType="Cu"
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                           x3="2.9694"
                           xFract="0.50390116"
                           y3="0.2911"
                           yFract="0.04939908"
                           z3="2.70488"
                           zFract="0.49033862"/>
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                           id="a12"
                           x3="4.48325"
                           xFract="0.76079843"
                           y3="1.49489"
                           yFract="0.2536798"
                           z3="4.20983"
                           zFract="0.76315483"/>
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                           id="a13"
                           x3="2.86803"
                           xFract="0.48669887"
                           y3="2.8088"
                           yFract="0.47664766"
                           z3="0.08067"
                           zFract="0.0146238"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35786"
                           xFract="0.73952"
                           y3="4.49382"
                           yFract="0.76259214"
                           z3="1.46217"
                           zFract="0.26506108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07788"
                           xFract="0.52230999"
                           y3="2.81591"
                           yFract="0.47785422"
                           z3="2.60432"
                           zFract="0.47210918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.18847"
                           xFract="0.71077487"
                           y3="4.3736"
                           yFract="0.74219105"
                           z3="4.2031"
                           zFract="0.76193482"/>
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                     <bond atomRefs2="a2 a15" order="S"/>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a15" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                  <property dictRef="cml:molmass">
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                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1s6;s4;;s2s4s10;s5s7s9s11;s2s6s10;s3s7s13;s2s4s6s8s10s11s12s13s14;s3s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.623">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13061"
                           xFract="0.02216425"
                           y3="5.72645"
                           yFract="0.97176695"
                           z3="5.47155"
                           zFract="0.99187849"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26261"
                           xFract="0.21426236"
                           y3="1.47659"
                           yFract="0.25057433"
                           z3="1.29029"
                           zFract="0.2339028"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.81192"
                           xFract="0.98627104"
                           y3="5.67252"
                           yFract="0.96261514"
                           z3="2.93564"
                           zFract="0.53217062"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4042"
                           xFract="0.23828989"
                           y3="1.52107"
                           yFract="0.25812249"
                           z3="4.18371"
                           zFract="0.75841982"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88266"
                           xFract="0.99827547"
                           y3="3.12309"
                           yFract="0.52998204"
                           z3="5.41485"
                           zFract="0.98159995"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53702"
                           xFract="0.26082918"
                           y3="4.44741"
                           yFract="0.75471646"
                           z3="1.52863"
                           zFract="0.2771089"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8859"
                           xFract="0.99882529"
                           y3="3.13432"
                           yFract="0.53188775"
                           z3="2.81394"
                           zFract="0.51010894"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71345"
                           xFract="0.29076899"
                           y3="4.28253"
                           yFract="0.72673666"
                           z3="4.02381"
                           zFract="0.72943326"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86516"
                           xFract="0.48621184"
                           y3="0.20097"
                           yFract="0.0341042"
                           z3="5.47719"
                           zFract="0.9929009"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59924"
                           xFract="0.7804817"
                           y3="1.27459"
                           yFract="0.21629534"
                           z3="1.24557"
                           zFract="0.225796"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96656"
                           xFract="0.50341922"
                           y3="0.3034"
                           yFract="0.05148636"
                           z3="2.70125"
                           zFract="0.48968058"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48147"
                           xFract="0.76049637"
                           y3="1.49365"
                           yFract="0.25346938"
                           z3="4.20523"
                           zFract="0.76232095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.86997"
                           xFract="0.48702809"
                           y3="2.8044"
                           yFract="0.47590099"
                           z3="0.08013"
                           zFract="0.01452591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3612"
                           xFract="0.7400868"
                           y3="4.4943"
                           yFract="0.7626736"
                           z3="1.46688"
                           zFract="0.26591491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07595"
                           xFract="0.52198248"
                           y3="2.81817"
                           yFract="0.47823773"
                           z3="2.6043"
                           zFract="0.47210555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.18748"
                           xFract="0.71060686"
                           y3="4.36912"
                           yFract="0.7414308"
                           z3="4.20419"
                           zFract="0.76213241"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" 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="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s3s5;s1s6;s4;;s2s4s10;s5s7s9s11;s2s6s10;s3s7s13;s2s4s6s8s10s11s12s13s14;s3s5s7s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.624">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1277"
                           xFract="0.02167043"
                           y3="5.72671"
                           yFract="0.97181107"
                           z3="5.46301"
                           zFract="0.99033036"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26354"
                           xFract="0.21442018"
                           y3="1.46599"
                           yFract="0.24877553"
                           z3="1.29182"
                           zFract="0.23418016"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80254"
                           xFract="0.98467927"
                           y3="5.66871"
                           yFract="0.96196859"
                           z3="2.94766"
                           zFract="0.5343496"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4136"
                           xFract="0.23988505"
                           y3="1.51631"
                           yFract="0.25731473"
                           z3="4.18058"
                           zFract="0.75785241"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88303"
                           xFract="0.99833826"
                           y3="3.1215"
                           yFract="0.52971222"
                           z3="5.41646"
                           zFract="0.98189181"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53639"
                           xFract="0.26072227"
                           y3="4.44933"
                           yFract="0.75504228"
                           z3="1.52154"
                           zFract="0.27582363"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00374"
                           xFract="0.00063467"
                           y3="3.13895"
                           yFract="0.53267345"
                           z3="2.81358"
                           zFract="0.51004368"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70699"
                           xFract="0.28967274"
                           y3="4.27895"
                           yFract="0.72612914"
                           z3="4.02429"
                           zFract="0.72952028"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86436"
                           xFract="0.48607608"
                           y3="0.21022"
                           yFract="0.03567391"
                           z3="5.48372"
                           zFract="0.99408466"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60026"
                           xFract="0.78065479"
                           y3="1.27829"
                           yFract="0.21692322"
                           z3="1.2461"
                           zFract="0.22589207"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9632"
                           xFract="0.50284903"
                           y3="0.31486"
                           yFract="0.0534311"
                           z3="2.69791"
                           zFract="0.4890751"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48027"
                           xFract="0.76029273"
                           y3="1.49253"
                           yFract="0.25327931"
                           z3="4.2002"
                           zFract="0.76140911"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87272"
                           xFract="0.48749476"
                           y3="2.80047"
                           yFract="0.47523408"
                           z3="0.07997"
                           zFract="0.0144969"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36407"
                           xFract="0.74057383"
                           y3="4.4949"
                           yFract="0.76277541"
                           z3="1.47043"
                           zFract="0.26655845"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07371"
                           xFract="0.52160235"
                           y3="2.81982"
                           yFract="0.47851774"
                           z3="2.60459"
                           zFract="0.47215812"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.18647"
                           xFract="0.71043547"
                           y3="4.36503"
                           yFract="0.74073674"
                           z3="4.20531"
                           zFract="0.76233545"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a12" 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="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s1s6s7;s4;;s2s4s10;s5s9s11;s2s6s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.625">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12444"
                           xFract="0.02111722"
                           y3="5.7263"
                           yFract="0.9717415"
                           z3="5.45383"
                           zFract="0.98866622"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26412"
                           xFract="0.2145186"
                           y3="1.45547"
                           yFract="0.24699031"
                           z3="1.29466"
                           zFract="0.234695"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.79369"
                           xFract="0.98317744"
                           y3="5.66606"
                           yFract="0.96151889"
                           z3="2.95973"
                           zFract="0.53653764"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42233"
                           xFract="0.24136652"
                           y3="1.51179"
                           yFract="0.2565477"
                           z3="4.17617"
                           zFract="0.75705297"/>
                     <atom elementType="Cu"
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                           x3="5.88347"
                           xFract="0.99841293"
                           y3="3.11992"
                           yFract="0.5294441"
                           z3="5.41899"
                           zFract="0.98235045"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53637"
                           xFract="0.26071887"
                           y3="4.45153"
                           yFract="0.75541561"
                           z3="1.51333"
                           zFract="0.27433533"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01387"
                           xFract="0.00235371"
                           y3="3.14224"
                           yFract="0.53323176"
                           z3="2.81289"
                           zFract="0.50991859"/>
                     <atom elementType="Cu"
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                           x3="1.70052"
                           xFract="0.2885748"
                           y3="4.27623"
                           yFract="0.72566756"
                           z3="4.02541"
                           zFract="0.72972331"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86366"
                           xFract="0.48595729"
                           y3="0.21802"
                           yFract="0.03699755"
                           z3="5.49073"
                           zFract="0.99535542"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60188"
                           xFract="0.7809297"
                           y3="1.28321"
                           yFract="0.21775813"
                           z3="1.24718"
                           zFract="0.22608786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95936"
                           xFract="0.50219739"
                           y3="0.32534"
                           yFract="0.05520954"
                           z3="2.69486"
                           zFract="0.4885222"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4797"
                           xFract="0.76019601"
                           y3="1.49158"
                           yFract="0.2531181"
                           z3="4.19476"
                           zFract="0.76042295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87625"
                           xFract="0.48809379"
                           y3="2.79705"
                           yFract="0.47465371"
                           z3="0.0802"
                           zFract="0.0145386"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36643"
                           xFract="0.74097432"
                           y3="4.49562"
                           yFract="0.7628976"
                           z3="1.47278"
                           zFract="0.26698446"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07116"
                           xFract="0.52116962"
                           y3="2.8209"
                           yFract="0.47870101"
                           z3="2.60515"
                           zFract="0.47225964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.18534"
                           xFract="0.71024371"
                           y3="4.36133"
                           yFract="0.74010886"
                           z3="4.20649"
                           zFract="0.76254936"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s1s6s7;s4;;s2s4s10;s5s9s11;s2s6s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.626">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12081"
                           xFract="0.02050121"
                           y3="5.72524"
                           yFract="0.97156162"
                           z3="5.44408"
                           zFract="0.98689875"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26426"
                           xFract="0.21454236"
                           y3="1.44506"
                           yFract="0.24522375"
                           z3="1.2988"
                           zFract="0.23544549"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78541"
                           xFract="0.98177234"
                           y3="5.6646"
                           yFract="0.96127113"
                           z3="2.97178"
                           zFract="0.53872205"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4303"
                           xFract="0.24271901"
                           y3="1.50756"
                           yFract="0.25582987"
                           z3="4.17048"
                           zFract="0.75602149"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88398"
                           xFract="0.99849947"
                           y3="3.11827"
                           yFract="0.5291641"
                           z3="5.42245"
                           zFract="0.98297768"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53698"
                           xFract="0.26082239"
                           y3="4.45407"
                           yFract="0.75584665"
                           z3="1.50403"
                           zFract="0.27264943"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02342"
                           xFract="0.00397433"
                           y3="3.14408"
                           yFract="0.533544"
                           z3="2.81182"
                           zFract="0.50972462"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69416"
                           xFract="0.28749552"
                           y3="4.27443"
                           yFract="0.7253621"
                           z3="4.0272"
                           zFract="0.7300478"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86313"
                           xFract="0.48586735"
                           y3="0.22426"
                           yFract="0.03805647"
                           z3="5.4982"
                           zFract="0.99670958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60419"
                           xFract="0.78132171"
                           y3="1.28937"
                           yFract="0.21880347"
                           z3="1.24883"
                           zFract="0.22638697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95509"
                           xFract="0.50147278"
                           y3="0.3347"
                           yFract="0.05679791"
                           z3="2.69207"
                           zFract="0.48801643"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47977"
                           xFract="0.76020788"
                           y3="1.49085"
                           yFract="0.25299422"
                           z3="4.18892"
                           zFract="0.75936428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88055"
                           xFract="0.48882349"
                           y3="2.79416"
                           yFract="0.47416329"
                           z3="0.08085"
                           zFract="0.01465643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36826"
                           xFract="0.74128486"
                           y3="4.49646"
                           yFract="0.76304014"
                           z3="1.4739"
                           zFract="0.26718749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06826"
                           xFract="0.5206775"
                           y3="2.82144"
                           yFract="0.47879265"
                           z3="2.60599"
                           zFract="0.47241192"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.18404"
                           xFract="0.7100231"
                           y3="4.35802"
                           yFract="0.73954716"
                           z3="4.20775"
                           zFract="0.76277777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a12" 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="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s1s6s7;s4;;s2s4s10;s5s9s11;s2s6s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.627">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11678"
                           xFract="0.01981733"
                           y3="5.72356"
                           yFract="0.97127653"
                           z3="5.43382"
                           zFract="0.98503882"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26388"
                           xFract="0.21447787"
                           y3="1.43481"
                           yFract="0.24348435"
                           z3="1.30424"
                           zFract="0.23643165"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77775"
                           xFract="0.98047246"
                           y3="5.66434"
                           yFract="0.96122701"
                           z3="2.98368"
                           zFract="0.54087928"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43741"
                           xFract="0.24392556"
                           y3="1.5037"
                           yFract="0.25517484"
                           z3="4.16352"
                           zFract="0.75475979"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88458"
                           xFract="0.99860129"
                           y3="3.11652"
                           yFract="0.52886712"
                           z3="5.42686"
                           zFract="0.98377712"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53822"
                           xFract="0.26103281"
                           y3="4.4570"
                           yFract="0.75634386"
                           z3="1.49365"
                           zFract="0.27076775"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03232"
                           xFract="0.00548464"
                           y3="3.14442"
                           yFract="0.5336017"
                           z3="2.81034"
                           zFract="0.50945633"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6880"
                           xFract="0.28645018"
                           y3="4.27361"
                           yFract="0.72522295"
                           z3="4.0297"
                           zFract="0.730501"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86284"
                           xFract="0.48581814"
                           y3="0.22885"
                           yFract="0.03883538"
                           z3="5.50611"
                           zFract="0.9981435"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60724"
                           xFract="0.78183928"
                           y3="1.29676"
                           yFract="0.22005754"
                           z3="1.25105"
                           zFract="0.22678941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95043"
                           xFract="0.50068199"
                           y3="0.3428"
                           yFract="0.05817246"
                           z3="2.68954"
                           zFract="0.4875578"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4805"
                           xFract="0.76033176"
                           y3="1.49039"
                           yFract="0.25291616"
                           z3="4.18272"
                           zFract="0.75824035"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8856"
                           xFract="0.48968047"
                           y3="2.79182"
                           yFract="0.47376619"
                           z3="0.08194"
                           zFract="0.01485402"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36954"
                           xFract="0.74150208"
                           y3="4.49745"
                           yFract="0.76320814"
                           z3="1.47379"
                           zFract="0.26716755"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06499"
                           xFract="0.52012259"
                           y3="2.82148"
                           yFract="0.47879943"
                           z3="2.60709"
                           zFract="0.47261132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.1825"
                           xFract="0.70976177"
                           y3="4.35509"
                           yFract="0.73904994"
                           z3="4.20911"
                           zFract="0.76302431"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a12" 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="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s1s6s7;s4;;s2s4s10;s5s9s11;s2s6s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.628">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
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                           x3="0.11234"
                           xFract="0.01906387"
                           y3="5.72129"
                           yFract="0.97089131"
                           z3="5.42314"
                           zFract="0.98310276"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2629"
                           xFract="0.21431157"
                           y3="1.42475"
                           yFract="0.24177719"
                           z3="1.31097"
                           zFract="0.23765166"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77077"
                           xFract="0.97928797"
                           y3="5.66528"
                           yFract="0.96138653"
                           z3="2.9953"
                           zFract="0.54298574"/>
                     <atom elementType="Cu"
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                           x3="1.44361"
                           xFract="0.24497769"
                           y3="1.50026"
                           yFract="0.25459108"
                           z3="4.15536"
                           zFract="0.75328055"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88529"
                           xFract="0.99872178"
                           y3="3.1146"
                           yFract="0.5285413"
                           z3="5.43221"
                           zFract="0.98474696"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54009"
                           xFract="0.26135015"
                           y3="4.46036"
                           yFract="0.75691405"
                           z3="1.48222"
                           zFract="0.26869573"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04052"
                           xFract="0.00687616"
                           y3="3.1432"
                           yFract="0.53339467"
                           z3="2.80841"
                           zFract="0.50910646"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68214"
                           xFract="0.28545575"
                           y3="4.27382"
                           yFract="0.72525859"
                           z3="4.03295"
                           zFract="0.73109016"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86287"
                           xFract="0.48582323"
                           y3="0.23171"
                           yFract="0.03932072"
                           z3="5.51441"
                           zFract="0.99964812"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.61107"
                           xFract="0.78248923"
                           y3="1.30539"
                           yFract="0.22152204"
                           z3="1.25386"
                           zFract="0.2272988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94546"
                           xFract="0.49983859"
                           y3="0.34948"
                           yFract="0.05930605"
                           z3="2.68723"
                           zFract="0.48713904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48188"
                           xFract="0.76056595"
                           y3="1.49025"
                           yFract="0.2528924"
                           z3="4.17619"
                           zFract="0.7570566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89136"
                           xFract="0.49065793"
                           y3="2.7900"
                           yFract="0.47345734"
                           z3="0.08347"
                           zFract="0.01513138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37027"
                           xFract="0.74162596"
                           y3="4.49857"
                           yFract="0.76339821"
                           z3="1.47245"
                           zFract="0.26692463"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06133"
                           xFract="0.51950149"
                           y3="2.8211"
                           yFract="0.47873495"
                           z3="2.60843"
                           zFract="0.47285424"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.18068"
                           xFract="0.70945292"
                           y3="4.35252"
                           yFract="0.73861382"
                           z3="4.21058"
                           zFract="0.76329079"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s1s6s7;s4;;s2s4s10;s5s9s11;s2s6s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.629">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10746"
                           xFract="0.01823574"
                           y3="5.7185"
                           yFract="0.97041785"
                           z3="5.41213"
                           zFract="0.98110687"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26123"
                           xFract="0.21402817"
                           y3="1.41492"
                           yFract="0.24010905"
                           z3="1.31895"
                           zFract="0.23909827"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7645"
                           xFract="0.97822396"
                           y3="5.66739"
                           yFract="0.96174459"
                           z3="3.00647"
                           zFract="0.54501063"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44883"
                           xFract="0.24586351"
                           y3="1.4973"
                           yFract="0.25408877"
                           z3="4.14607"
                           zFract="0.75159646"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8861"
                           xFract="0.99885923"
                           y3="3.11246"
                           yFract="0.52817815"
                           z3="5.4385"
                           zFract="0.98588721"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54258"
                           xFract="0.2617727"
                           y3="4.46417"
                           yFract="0.7575606"
                           z3="1.46976"
                           zFract="0.26643699"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04799"
                           xFract="0.00814381"
                           y3="3.14042"
                           yFract="0.53292291"
                           z3="2.80598"
                           zFract="0.50866595"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67665"
                           xFract="0.2845241"
                           y3="4.2751"
                           yFract="0.7254758"
                           z3="4.03696"
                           zFract="0.73181709"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86328"
                           xFract="0.48589281"
                           y3="0.23281"
                           yFract="0.03950738"
                           z3="0.00673"
                           zFract="0.00122001"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.61574"
                           xFract="0.78328172"
                           y3="1.31525"
                           yFract="0.22319526"
                           z3="1.25728"
                           zFract="0.22791878"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94028"
                           xFract="0.49895955"
                           y3="0.3546"
                           yFract="0.0601749"
                           z3="2.68512"
                           zFract="0.48675654"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48392"
                           xFract="0.76091213"
                           y3="1.49048"
                           yFract="0.25293143"
                           z3="4.16937"
                           zFract="0.75582027"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89779"
                           xFract="0.49174909"
                           y3="2.78871"
                           yFract="0.47323843"
                           z3="0.08547"
                           zFract="0.01549394"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37043"
                           xFract="0.74165311"
                           y3="4.49983"
                           yFract="0.76361203"
                           z3="1.46987"
                           zFract="0.26645693"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.05726"
                           xFract="0.51881082"
                           y3="2.82034"
                           yFract="0.47860598"
                           z3="2.6100"
                           zFract="0.47313885"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.17855"
                           xFract="0.70909146"
                           y3="4.35031"
                           yFract="0.73823878"
                           z3="4.21214"
                           zFract="0.76357358"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s1s6s7;s2;s9;s2s4s9s10;s5s11;s2s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.630">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10212"
                           xFract="0.01732956"
                           y3="5.71525"
                           yFract="0.96986634"
                           z3="5.40093"
                           zFract="0.97907655"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25882"
                           xFract="0.2136192"
                           y3="1.40536"
                           yFract="0.23848674"
                           z3="1.32814"
                           zFract="0.24076422"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75901"
                           xFract="0.97729232"
                           y3="5.67065"
                           yFract="0.96229781"
                           z3="3.01699"
                           zFract="0.54691769"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45301"
                           xFract="0.24657285"
                           y3="1.49487"
                           yFract="0.25367641"
                           z3="4.13575"
                           zFract="0.74972566"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88703"
                           xFract="0.99901705"
                           y3="3.11007"
                           yFract="0.52777257"
                           z3="5.44572"
                           zFract="0.98719604"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54567"
                           xFract="0.26229706"
                           y3="4.46844"
                           yFract="0.75828521"
                           z3="1.45635"
                           zFract="0.26400604"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05467"
                           xFract="0.00927739"
                           y3="3.13607"
                           yFract="0.53218472"
                           z3="2.8030"
                           zFract="0.50812574"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67162"
                           xFract="0.28367052"
                           y3="4.27748"
                           yFract="0.72587968"
                           z3="4.04177"
                           zFract="0.73268904"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86414"
                           xFract="0.48603875"
                           y3="0.23211"
                           yFract="0.0393886"
                           z3="0.01572"
                           zFract="0.00284971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.62125"
                           xFract="0.78421675"
                           y3="1.3263"
                           yFract="0.22507042"
                           z3="1.2613"
                           zFract="0.22864752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.93499"
                           xFract="0.49806185"
                           y3="0.35799"
                           yFract="0.06075018"
                           z3="2.68322"
                           zFract="0.48641211"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48657"
                           xFract="0.76136183"
                           y3="1.49113"
                           yFract="0.25304174"
                           z3="4.16233"
                           zFract="0.75454407"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90483"
                           xFract="0.49294376"
                           y3="2.78791"
                           yFract="0.47310267"
                           z3="0.08792"
                           zFract="0.01593807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37003"
                           xFract="0.74158523"
                           y3="4.50125"
                           yFract="0.763853"
                           z3="1.46608"
                           zFract="0.26576988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.05275"
                           xFract="0.51804548"
                           y3="2.81928"
                           yFract="0.4784261"
                           z3="2.61179"
                           zFract="0.47346334"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.17607"
                           xFract="0.70867061"
                           y3="4.34842"
                           yFract="0.73791806"
                           z3="4.21381"
                           zFract="0.76387632"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s1s6s7;s2;s9;s2s4s9s10;s5s11;s2s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.631">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09631"
                           xFract="0.01634361"
                           y3="5.71161"
                           yFract="0.96924863"
                           z3="5.38969"
                           zFract="0.97703897"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2556"
                           xFract="0.21307277"
                           y3="1.3961"
                           yFract="0.23691534"
                           z3="1.33846"
                           zFract="0.24263503"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75434"
                           xFract="0.97649983"
                           y3="5.67497"
                           yFract="0.9630309"
                           z3="3.02664"
                           zFract="0.54866703"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4561"
                           xFract="0.24709722"
                           y3="1.49303"
                           yFract="0.25336416"
                           z3="4.12453"
                           zFract="0.74769171"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8881"
                           xFract="0.99919863"
                           y3="3.10738"
                           yFract="0.52731608"
                           z3="5.45384"
                           zFract="0.98866803"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54934"
                           xFract="0.26291986"
                           y3="4.47316"
                           yFract="0.75908618"
                           z3="1.44205"
                           zFract="0.26141374"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06052"
                           xFract="0.01027012"
                           y3="3.13019"
                           yFract="0.5311869"
                           z3="2.79944"
                           zFract="0.50748039"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66711"
                           xFract="0.28290519"
                           y3="4.28098"
                           yFract="0.72647362"
                           z3="4.04736"
                           zFract="0.73370239"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86551"
                           xFract="0.48627124"
                           y3="0.22966"
                           yFract="0.03897284"
                           z3="0.02496"
                           zFract="0.00452473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.6276"
                           xFract="0.78529434"
                           y3="1.3385"
                           yFract="0.22714074"
                           z3="1.26595"
                           zFract="0.22949047"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92973"
                           xFract="0.49716924"
                           y3="0.35952"
                           yFract="0.06100981"
                           z3="2.68148"
                           zFract="0.48609669"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48981"
                           xFract="0.76191165"
                           y3="1.49225"
                           yFract="0.2532318"
                           z3="4.15513"
                           zFract="0.75323885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91241"
                           xFract="0.49423007"
                           y3="2.78754"
                           yFract="0.47303989"
                           z3="0.09082"
                           zFract="0.01646378"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36909"
                           xFract="0.74142571"
                           y3="4.50283"
                           yFract="0.76412112"
                           z3="1.46112"
                           zFract="0.26487074"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.04779"
                           xFract="0.51720378"
                           y3="2.81799"
                           yFract="0.47820719"
                           z3="2.61378"
                           zFract="0.47382408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.17323"
                           xFract="0.70818867"
                           y3="4.34686"
                           yFract="0.73765333"
                           z3="4.21555"
                           zFract="0.76419175"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s1s6s7;s2;s9;s2s4s9s10;s5s11;s2s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.632">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09004"
                           xFract="0.01527961"
                           y3="5.70767"
                           yFract="0.96858002"
                           z3="5.37861"
                           zFract="0.97503039"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25154"
                           xFract="0.2123838"
                           y3="1.38719"
                           yFract="0.23540333"
                           z3="1.34979"
                           zFract="0.24468892"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75051"
                           xFract="0.97584989"
                           y3="5.68027"
                           yFract="0.9639303"
                           z3="3.03514"
                           zFract="0.55020791"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45809"
                           xFract="0.24743492"
                           y3="1.4918"
                           yFract="0.25315543"
                           z3="4.1126"
                           zFract="0.74552905"/>
                     <atom elementType="Cu"
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                           x3="5.88932"
                           xFract="0.99940566"
                           y3="3.10438"
                           yFract="0.52680699"
                           z3="5.46282"
                           zFract="0.99029592"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55354"
                           xFract="0.26363259"
                           y3="4.47832"
                           yFract="0.75996182"
                           z3="1.42699"
                           zFract="0.25868368"/>
                     <atom elementType="Cu"
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                           x3="0.06552"
                           xFract="0.01111861"
                           y3="3.12287"
                           yFract="0.52994471"
                           z3="2.79527"
                           zFract="0.50672445"/>
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                           x3="1.66316"
                           xFract="0.28223488"
                           y3="4.28559"
                           yFract="0.72725593"
                           z3="4.05371"
                           zFract="0.73485351"/>
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                           id="a9"
                           x3="2.86742"
                           xFract="0.48659536"
                           y3="0.2255"
                           yFract="0.03826689"
                           z3="0.03436"
                           zFract="0.00622876"/>
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                           id="a10"
                           x3="4.63474"
                           xFract="0.78650598"
                           y3="1.35177"
                           yFract="0.22939263"
                           z3="1.27122"
                           zFract="0.23044581"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92466"
                           xFract="0.49630887"
                           y3="0.35903"
                           yFract="0.06092666"
                           z3="2.67991"
                           zFract="0.48581208"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49357"
                           xFract="0.76254972"
                           y3="1.4939"
                           yFract="0.2535118"
                           z3="4.14786"
                           zFract="0.75192095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92045"
                           xFract="0.49559444"
                           y3="2.78757"
                           yFract="0.47304498"
                           z3="0.09415"
                           zFract="0.01706744"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36762"
                           xFract="0.74117626"
                           y3="4.50456"
                           yFract="0.7644147"
                           z3="1.45505"
                           zFract="0.26377037"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.04235"
                           xFract="0.51628063"
                           y3="2.81655"
                           yFract="0.47796282"
                           z3="2.61597"
                           zFract="0.47422108"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.17005"
                           xFract="0.70764903"
                           y3="4.34559"
                           yFract="0.73743781"
                           z3="4.21734"
                           zFract="0.76451624"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s1s6s7;s2;s9;s2s4s9s10;s5s11;s2s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.633">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0833"
                           xFract="0.01413584"
                           y3="5.70354"
                           yFract="0.96787917"
                           z3="5.3679"
                           zFract="0.97308889"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24664"
                           xFract="0.21155228"
                           y3="1.37866"
                           yFract="0.23395581"
                           z3="1.36201"
                           zFract="0.24690415"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74758"
                           xFract="0.97535267"
                           y3="5.68643"
                           yFract="0.96497564"
                           z3="3.04224"
                           zFract="0.55149499"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45894"
                           xFract="0.24757916"
                           y3="1.49124"
                           yFract="0.2530604"
                           z3="4.10016"
                           zFract="0.74327393"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8907"
                           xFract="0.99963984"
                           y3="3.10105"
                           yFract="0.5262419"
                           z3="5.47258"
                           zFract="0.9920652"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55821"
                           xFract="0.26442508"
                           y3="4.48385"
                           yFract="0.76090025"
                           z3="1.4113"
                           zFract="0.25583941"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06965"
                           xFract="0.01181946"
                           y3="3.11425"
                           yFract="0.52848191"
                           z3="2.79049"
                           zFract="0.50585794"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65981"
                           xFract="0.28166639"
                           y3="4.29127"
                           yFract="0.72821982"
                           z3="4.06078"
                           zFract="0.73613516"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86991"
                           xFract="0.48701791"
                           y3="0.21978"
                           yFract="0.03729622"
                           z3="0.04382"
                           zFract="0.00794366"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64262"
                           xFract="0.7878432"
                           y3="1.36599"
                           yFract="0.23180573"
                           z3="1.27711"
                           zFract="0.23151354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91995"
                           xFract="0.49550959"
                           y3="0.35639"
                           yFract="0.06047866"
                           z3="2.6785"
                           zFract="0.48555647"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49778"
                           xFract="0.76326414"
                           y3="1.49613"
                           yFract="0.25389023"
                           z3="4.14061"
                           zFract="0.75060668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92883"
                           xFract="0.49701651"
                           y3="2.7879"
                           yFract="0.47310098"
                           z3="0.09789"
                           zFract="0.01774543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36565"
                           xFract="0.74084195"
                           y3="4.50644"
                           yFract="0.76473373"
                           z3="1.44796"
                           zFract="0.2624851"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.03644"
                           xFract="0.51527771"
                           y3="2.81505"
                           yFract="0.47770828"
                           z3="2.61832"
                           zFract="0.47464709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.16655"
                           xFract="0.70705509"
                           y3="4.3446"
                           yFract="0.73726981"
                           z3="4.21912"
                           zFract="0.76483891"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s1s6s7;s2;s9;s2s4s9s10;s5s11;s2s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               <molecule id="calculation.position.634">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.07614"
                           xFract="0.0129208"
                           y3="5.69933"
                           yFract="0.96716474"
                           z3="5.35783"
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                           xFract="0.21057991"
                           y3="1.37053"
                           yFract="0.23257616"
                           z3="1.37495"
                           zFract="0.24924991"/>
                     <atom elementType="Cu"
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                           x3="5.74557"
                           xFract="0.97501158"
                           y3="5.6933"
                           yFract="0.96614146"
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                     <atom elementType="Cu"
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                           xFract="0.24753334"
                           y3="1.49135"
                           yFract="0.25307907"
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                           zFract="0.74097713"/>
                     <atom elementType="Cu"
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                           y3="3.09742"
                           yFract="0.52562589"
                           z3="5.48302"
                           zFract="0.99395776"/>
                     <atom elementType="Cu"
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                           x3="1.56328"
                           xFract="0.26528545"
                           y3="4.48968"
                           yFract="0.76188959"
                           z3="1.39516"
                           zFract="0.25291356"/>
                     <atom elementType="Cu"
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                           x3="0.07289"
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                           y3="3.10451"
                           yFract="0.52682905"
                           z3="2.7851"
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                           xFract="0.28120651"
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                           yFract="0.7293551"
                           z3="4.0685"
                           zFract="0.73753463"/>
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                           x3="2.87301"
                           xFract="0.48754397"
                           y3="0.21264"
                           yFract="0.03608458"
                           z3="0.05319"
                           zFract="0.00964224"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.6511"
                           xFract="0.78928224"
                           y3="1.38101"
                           yFract="0.2343546"
                           z3="1.28359"
                           zFract="0.23268823"/>
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                           x3="2.91578"
                           xFract="0.49480195"
                           y3="0.35152"
                           yFract="0.05965223"
                           z3="2.67726"
                           zFract="0.48533169"/>
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                           id="a12"
                           x3="4.50236"
                           xFract="0.76404136"
                           y3="1.49898"
                           yFract="0.25437387"
                           z3="4.13348"
                           zFract="0.74931416"/>
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                           x3="2.93744"
                           xFract="0.49847761"
                           y3="2.78846"
                           yFract="0.47319601"
                           z3="0.10198"
                           zFract="0.01848686"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36324"
                           xFract="0.74043298"
                           y3="4.50846"
                           yFract="0.76507652"
                           z3="1.43994"
                           zFract="0.26103124"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.03006"
                           xFract="0.51419504"
                           y3="2.81356"
                           yFract="0.47745543"
                           z3="2.62082"
                           zFract="0.47510029"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.16278"
                           xFract="0.70641532"
                           y3="4.34388"
                           yFract="0.73714763"
                           z3="4.22085"
                           zFract="0.76515253"/>
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                     <bond atomRefs2="a2 a15" order="S"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a3 a14" order="S"/>
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                  <property dictRef="cml:molmass">
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                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s1s6s7;s2;s9;s2s4s9s10;s5s11;s2s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.635">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06857"
                           xFract="0.01163619"
                           y3="5.69516"
                           yFract="0.9664571"
                           z3="5.34864"
                           zFract="0.96959745"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23443"
                           xFract="0.20948027"
                           y3="1.36283"
                           yFract="0.23126949"
                           z3="1.3884"
                           zFract="0.25168811"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74449"
                           xFract="0.9748283"
                           y3="5.70069"
                           yFract="0.96739553"
                           z3="3.05111"
                           zFract="0.55310294"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4573"
                           xFract="0.24730085"
                           y3="1.49213"
                           yFract="0.25321144"
                           z3="4.07485"
                           zFract="0.73868576"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0012"
                           xFract="0.00020364"
                           y3="3.09351"
                           yFract="0.52496237"
                           z3="5.49399"
                           zFract="0.99594639"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56865"
                           xFract="0.26619672"
                           y3="4.49573"
                           yFract="0.76291626"
                           z3="1.37877"
                           zFract="0.24994239"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07525"
                           xFract="0.01276977"
                           y3="3.0939"
                           yFract="0.52502856"
                           z3="2.77913"
                           zFract="0.50379861"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65501"
                           xFract="0.28085184"
                           y3="4.30556"
                           yFract="0.7306448"
                           z3="4.07676"
                           zFract="0.739032"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.87672"
                           xFract="0.48817355"
                           y3="0.20433"
                           yFract="0.03467439"
                           z3="0.06234"
                           zFract="0.01130095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.66002"
                           xFract="0.79079594"
                           y3="1.39663"
                           yFract="0.23700528"
                           z3="1.29064"
                           zFract="0.23396625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91233"
                           xFract="0.4942165"
                           y3="0.34437"
                           yFract="0.05843889"
                           z3="2.67619"
                           zFract="0.48513772"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50718"
                           xFract="0.76485931"
                           y3="1.50246"
                           yFract="0.25496442"
                           z3="4.12659"
                           zFract="0.74806515"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94614"
                           xFract="0.49995398"
                           y3="2.78914"
                           yFract="0.4733114"
                           z3="0.10637"
                           zFract="0.01928267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36043"
                           xFract="0.73995613"
                           y3="4.51059"
                           yFract="0.76543798"
                           z3="1.43115"
                           zFract="0.2594378"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.02324"
                           xFract="0.5130377"
                           y3="2.81216"
                           yFract="0.47721785"
                           z3="2.62342"
                           zFract="0.47557161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.15881"
                           xFract="0.70574162"
                           y3="4.3434"
                           yFract="0.73706617"
                           z3="4.22245"
                           zFract="0.76544257"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 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="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s4;;s2s4s6;s1s5s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.636">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06066"
                           xFract="0.01029388"
                           y3="5.69118"
                           yFract="0.9657817"
                           z3="5.34058"
                           zFract="0.96813634"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22732"
                           xFract="0.20827372"
                           y3="1.35559"
                           yFract="0.23004087"
                           z3="1.40213"
                           zFract="0.25417708"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74434"
                           xFract="0.97480285"
                           y3="5.7084"
                           yFract="0.9687039"
                           z3="3.05237"
                           zFract="0.55333135"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4549"
                           xFract="0.24689358"
                           y3="1.49355"
                           yFract="0.25345241"
                           z3="4.06254"
                           zFract="0.73645421"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00318"
                           xFract="0.00053964"
                           y3="3.08938"
                           yFract="0.52426152"
                           z3="5.50532"
                           zFract="0.99800029"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57419"
                           xFract="0.26713685"
                           y3="4.50184"
                           yFract="0.76395312"
                           z3="1.3624"
                           zFract="0.24697485"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07674"
                           xFract="0.01302262"
                           y3="3.08271"
                           yFract="0.52312964"
                           z3="2.77266"
                           zFract="0.50262573"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65353"
                           xFract="0.28060069"
                           y3="4.31392"
                           yFract="0.73206348"
                           z3="4.08545"
                           zFract="0.74060732"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88104"
                           xFract="0.48890665"
                           y3="0.19511"
                           yFract="0.03310977"
                           z3="0.07109"
                           zFract="0.01288714"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.66918"
                           xFract="0.79235038"
                           y3="1.41262"
                           yFract="0.23971875"
                           z3="1.29821"
                           zFract="0.23533854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90976"
                           xFract="0.49378037"
                           y3="0.33496"
                           yFract="0.05684203"
                           z3="2.67532"
                           zFract="0.48498001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51211"
                           xFract="0.76569592"
                           y3="1.5066"
                           yFract="0.25566696"
                           z3="4.12006"
                           zFract="0.74688139"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95476"
                           xFract="0.50141678"
                           y3="2.78984"
                           yFract="0.47343019"
                           z3="0.11098"
                           zFract="0.02011837"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35728"
                           xFract="0.73942158"
                           y3="4.51278"
                           yFract="0.76580961"
                           z3="1.42174"
                           zFract="0.25773196"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.01602"
                           xFract="0.51181248"
                           y3="2.81093"
                           yFract="0.47700912"
                           z3="2.6261"
                           zFract="0.47605744"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.15473"
                           xFract="0.70504926"
                           y3="4.34315"
                           yFract="0.73702375"
                           z3="4.22386"
                           zFract="0.76569818"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 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="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1s4;;s2s4s6;s1s5s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.637">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="0.05246"
                           xFract="0.00890236"
                           y3="5.6875"
                           yFract="0.96515722"
                           z3="5.33385"
                           zFract="0.96691633"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21975"
                           xFract="0.2069891"
                           y3="1.34882"
                           yFract="0.22889202"
                           z3="1.41588"
                           zFract="0.25666967"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7451"
                           xFract="0.97493182"
                           y3="5.71622"
                           yFract="0.97003094"
                           z3="3.05127"
                           zFract="0.55313194"/>
                     <atom elementType="Cu"
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                           x3="1.45154"
                           xFract="0.24632339"
                           y3="1.49557"
                           yFract="0.2537952"
                           z3="4.05087"
                           zFract="0.73433868"/>
                     <atom elementType="Cu"
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                           x3="0.00539"
                           xFract="0.00091467"
                           y3="3.0851"
                           yFract="0.52353521"
                           z3="0.00048"
                           zFract="0.00008701"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57979"
                           xFract="0.26808716"
                           y3="4.50789"
                           yFract="0.76497979"
                           z3="1.34629"
                           zFract="0.24405444"/>
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                           id="a7"
                           x3="0.07741"
                           xFract="0.01313632"
                           y3="3.07129"
                           yFract="0.52119168"
                           z3="2.76578"
                           zFract="0.50137853"/>
                     <atom elementType="Cu"
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                           x3="1.65264"
                           xFract="0.28044966"
                           y3="4.3229"
                           yFract="0.73358736"
                           z3="4.09441"
                           zFract="0.74223158"/>
                     <atom elementType="Cu"
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                           x3="2.88596"
                           xFract="0.48974156"
                           y3="0.18531"
                           yFract="0.03144673"
                           z3="0.07926"
                           zFract="0.01436819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.67832"
                           xFract="0.79390142"
                           y3="1.42872"
                           yFract="0.24245089"
                           z3="1.30622"
                           zFract="0.23679058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90823"
                           xFract="0.49352073"
                           y3="0.32339"
                           yFract="0.05487863"
                           z3="2.67468"
                           zFract="0.48486399"/>
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                           id="a12"
                           x3="4.51703"
                           xFract="0.76653083"
                           y3="1.51138"
                           yFract="0.25647812"
                           z3="4.11401"
                           zFract="0.74578465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96316"
                           xFract="0.50284224"
                           y3="2.79045"
                           yFract="0.47353371"
                           z3="0.11574"
                           zFract="0.02098126"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35389"
                           xFract="0.7388463"
                           y3="4.51501"
                           yFract="0.76618804"
                           z3="1.41192"
                           zFract="0.2559518"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.00845"
                           xFract="0.51052786"
                           y3="2.80992"
                           yFract="0.47683773"
                           z3="2.62881"
                           zFract="0.47654871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.15064"
                           xFract="0.70435519"
                           y3="4.34311"
                           yFract="0.73701696"
                           z3="4.22499"
                           zFract="0.76590302"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" 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"/>
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                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                  <property dictRef="cml:molmass">
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                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s6;s1s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.638">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04404"
                           xFract="0.0074735"
                           y3="5.68425"
                           yFract="0.9646057"
                           z3="5.32862"
                           zFract="0.96596824"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21194"
                           xFract="0.20566376"
                           y3="1.34249"
                           yFract="0.22781783"
                           z3="1.42938"
                           zFract="0.25911694"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74672"
                           xFract="0.97520673"
                           y3="5.72393"
                           yFract="0.97133931"
                           z3="3.04771"
                           zFract="0.55248659"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44735"
                           xFract="0.24561236"
                           y3="1.49812"
                           yFract="0.25422793"
                           z3="4.04012"
                           zFract="0.73238993"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00783"
                           xFract="0.00132874"
                           y3="3.08075"
                           yFract="0.52279703"
                           z3="0.01195"
                           zFract="0.00216629"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58527"
                           xFract="0.2690171"
                           y3="4.51371"
                           yFract="0.76596743"
                           z3="1.33071"
                           zFract="0.24123011"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07731"
                           xFract="0.01311935"
                           y3="3.06001"
                           yFract="0.51927749"
                           z3="2.75861"
                           zFract="0.50007876"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65228"
                           xFract="0.28038857"
                           y3="4.33232"
                           yFract="0.73518592"
                           z3="4.10349"
                           zFract="0.74387759"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.89143"
                           xFract="0.49066981"
                           y3="0.17528"
                           yFract="0.02974466"
                           z3="0.08669"
                           zFract="0.0157151"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.6872"
                           xFract="0.79540833"
                           y3="1.44464"
                           yFract="0.24515248"
                           z3="1.3146"
                           zFract="0.2383097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90783"
                           xFract="0.49345285"
                           y3="0.30982"
                           yFract="0.05257583"
                           z3="2.67431"
                           zFract="0.48479691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52179"
                           xFract="0.76733859"
                           y3="1.51676"
                           yFract="0.2573911"
                           z3="4.10856"
                           zFract="0.74479668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97117"
                           xFract="0.50420152"
                           y3="2.79087"
                           yFract="0.47360498"
                           z3="0.12055"
                           zFract="0.02185321"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35034"
                           xFract="0.73824388"
                           y3="4.5172"
                           yFract="0.76655968"
                           z3="1.40188"
                           zFract="0.25413176"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.00061"
                           xFract="0.50919743"
                           y3="2.8092"
                           yFract="0.47671554"
                           z3="2.63151"
                           zFract="0.47703816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.14665"
                           xFract="0.7036781"
                           y3="4.34325"
                           yFract="0.73704072"
                           z3="4.22577"
                           zFract="0.76604442"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s6;s1s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.639">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03546"
                           xFract="0.00601749"
                           y3="5.68153"
                           yFract="0.96414412"
                           z3="5.32499"
                           zFract="0.9653102"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20412"
                           xFract="0.20433672"
                           y3="1.33659"
                           yFract="0.22681661"
                           z3="1.4424"
                           zFract="0.26147719"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74913"
                           xFract="0.9756157"
                           y3="5.73131"
                           yFract="0.97259168"
                           z3="3.0417"
                           zFract="0.5513971"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44247"
                           xFract="0.24478423"
                           y3="1.5011"
                           yFract="0.25473363"
                           z3="4.03052"
                           zFract="0.73064965"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01054"
                           xFract="0.00178862"
                           y3="3.07642"
                           yFract="0.52206224"
                           z3="0.02317"
                           zFract="0.00420024"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59052"
                           xFract="0.26990802"
                           y3="4.51915"
                           yFract="0.76689059"
                           z3="1.31594"
                           zFract="0.23855262"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0765"
                           xFract="0.01298189"
                           y3="3.04924"
                           yFract="0.51744984"
                           z3="2.75128"
                           zFract="0.49874998"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65238"
                           xFract="0.28040554"
                           y3="4.34199"
                           yFract="0.7368269"
                           z3="4.11253"
                           zFract="0.74551636"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.89742"
                           xFract="0.4916863"
                           y3="0.16538"
                           yFract="0.02806465"
                           z3="0.09322"
                           zFract="0.01689885"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.69552"
                           xFract="0.79682022"
                           y3="1.46008"
                           yFract="0.24777262"
                           z3="1.32324"
                           zFract="0.23987596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9086"
                           xFract="0.49358352"
                           y3="0.29446"
                           yFract="0.04996926"
                           z3="2.67425"
                           zFract="0.48478604"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52628"
                           xFract="0.76810054"
                           y3="1.52268"
                           yFract="0.25839571"
                           z3="4.10378"
                           zFract="0.74393017"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97866"
                           xFract="0.50547256"
                           y3="2.79101"
                           yFract="0.47362874"
                           z3="0.12534"
                           zFract="0.02272154"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34672"
                           xFract="0.73762957"
                           y3="4.51928"
                           yFract="0.76691265"
                           z3="1.39183"
                           zFract="0.2523099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.99257"
                           xFract="0.50783306"
                           y3="2.80879"
                           yFract="0.47664597"
                           z3="2.63415"
                           zFract="0.47751674"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.14288"
                           xFract="0.70303833"
                           y3="4.34356"
                           yFract="0.73709332"
                           z3="4.22613"
                           zFract="0.76610968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s6;s1s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.640">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02678"
                           xFract="0.00454451"
                           y3="5.67946"
                           yFract="0.96379284"
                           z3="5.32298"
                           zFract="0.96494583"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19655"
                           xFract="0.20305211"
                           y3="1.33107"
                           yFract="0.22587988"
                           z3="1.45467"
                           zFract="0.26370149"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75223"
                           xFract="0.97614177"
                           y3="5.73817"
                           yFract="0.97375581"
                           z3="3.03333"
                           zFract="0.54987979"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43704"
                           xFract="0.24386277"
                           y3="1.50442"
                           yFract="0.25529702"
                           z3="4.02228"
                           zFract="0.72915591"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01351"
                           xFract="0.00229262"
                           y3="3.07223"
                           yFract="0.5213512"
                           z3="0.03395"
                           zFract="0.00615443"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59538"
                           xFract="0.27073275"
                           y3="4.52407"
                           yFract="0.7677255"
                           z3="1.30218"
                           zFract="0.23605822"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07506"
                           xFract="0.01273753"
                           y3="3.03934"
                           yFract="0.51576983"
                           z3="2.74393"
                           zFract="0.49741758"/>
                     <atom elementType="Cu"
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                           x3="1.65288"
                           xFract="0.28049038"
                           y3="4.35175"
                           yFract="0.73848315"
                           z3="4.12137"
                           zFract="0.74711887"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.90388"
                           xFract="0.49278255"
                           y3="0.15596"
                           yFract="0.0264661"
                           z3="0.09873"
                           zFract="0.0178977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.70302"
                           xFract="0.79809296"
                           y3="1.47476"
                           yFract="0.25026378"
                           z3="1.33205"
                           zFract="0.24147303"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91056"
                           xFract="0.49391613"
                           y3="0.27761"
                           yFract="0.04710985"
                           z3="2.67453"
                           zFract="0.4848368"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5304"
                           xFract="0.76879969"
                           y3="1.52905"
                           yFract="0.25947668"
                           z3="4.09976"
                           zFract="0.74320142"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98548"
                           xFract="0.5066299"
                           y3="2.79078"
                           yFract="0.47358971"
                           z3="0.12999"
                           zFract="0.02356449"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34313"
                           xFract="0.73702035"
                           y3="4.52119"
                           yFract="0.76723677"
                           z3="1.38198"
                           zFract="0.2505243"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98442"
                           xFract="0.50645002"
                           y3="2.80872"
                           yFract="0.47663409"
                           z3="2.6367"
                           zFract="0.477979"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13945"
                           xFract="0.70245627"
                           y3="4.3440"
                           yFract="0.73716799"
                           z3="4.22601"
                           zFract="0.76608793"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s6;s1s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.641">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01806"
                           xFract="0.00306475"
                           y3="5.67809"
                           yFract="0.96356036"
                           z3="5.32256"
                           zFract="0.96486969"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18949"
                           xFract="0.20185404"
                           y3="1.32588"
                           yFract="0.22499915"
                           z3="1.46602"
                           zFract="0.26575901"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75594"
                           xFract="0.97677135"
                           y3="5.74435"
                           yFract="0.97480455"
                           z3="3.02278"
                           zFract="0.54796729"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43122"
                           xFract="0.24287513"
                           y3="1.50795"
                           yFract="0.25589606"
                           z3="4.01556"
                           zFract="0.72793771"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01677"
                           xFract="0.00284583"
                           y3="3.06826"
                           yFract="0.5206775"
                           z3="0.04409"
                           zFract="0.0079926"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59973"
                           xFract="0.27147094"
                           y3="4.52835"
                           yFract="0.76845181"
                           z3="1.28963"
                           zFract="0.23378316"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07308"
                           xFract="0.01240153"
                           y3="3.03064"
                           yFract="0.51429346"
                           z3="2.73672"
                           zFract="0.49611055"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65368"
                           xFract="0.28062614"
                           y3="4.36143"
                           yFract="0.74012583"
                           z3="4.1299"
                           zFract="0.74866518"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91077"
                           xFract="0.49395177"
                           y3="0.14735"
                           yFract="0.025005"
                           z3="0.10309"
                           zFract="0.01868808"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.70943"
                           xFract="0.79918072"
                           y3="1.48844"
                           yFract="0.25258525"
                           z3="1.34093"
                           zFract="0.24308279"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91365"
                           xFract="0.4944405"
                           y3="0.25954"
                           yFract="0.04404341"
                           z3="2.67521"
                           zFract="0.48496007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53405"
                           xFract="0.76941909"
                           y3="1.53578"
                           yFract="0.26061875"
                           z3="4.09653"
                           zFract="0.74261589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99155"
                           xFract="0.50765997"
                           y3="2.79012"
                           yFract="0.47347771"
                           z3="0.13445"
                           zFract="0.024373"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33967"
                           xFract="0.7364332"
                           y3="4.52284"
                           yFract="0.76751678"
                           z3="1.3725"
                           zFract="0.24880577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97622"
                           xFract="0.5050585"
                           y3="2.80901"
                           yFract="0.4766833"
                           z3="2.63914"
                           zFract="0.47842132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13646"
                           xFract="0.70194887"
                           y3="4.34454"
                           yFract="0.73725963"
                           z3="4.22536"
                           zFract="0.7659701"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s6;s1s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.642">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00934"
                           xFract="0.00158498"
                           y3="5.67748"
                           yFract="0.96345684"
                           z3="5.32362"
                           zFract="0.96506185"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18318"
                           xFract="0.20078325"
                           y3="1.32097"
                           yFract="0.22416593"
                           z3="1.47625"
                           zFract="0.26761349"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76014"
                           xFract="0.97748408"
                           y3="5.74972"
                           yFract="0.97571582"
                           z3="3.01026"
                           zFract="0.54569768"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42517"
                           xFract="0.24184846"
                           y3="1.51159"
                           yFract="0.25651376"
                           z3="4.01045"
                           zFract="0.72701137"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02031"
                           xFract="0.00344657"
                           y3="3.0646"
                           yFract="0.52005641"
                           z3="0.05343"
                           zFract="0.00968575"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60346"
                           xFract="0.27210391"
                           y3="4.53188"
                           yFract="0.76905085"
                           z3="1.27845"
                           zFract="0.23175646"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07066"
                           xFract="0.01199086"
                           y3="3.02343"
                           yFract="0.51306994"
                           z3="2.72978"
                           zFract="0.49485247"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65471"
                           xFract="0.28080093"
                           y3="4.37089"
                           yFract="0.74173117"
                           z3="4.1380"
                           zFract="0.75013354"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91803"
                           xFract="0.49518377"
                           y3="0.13982"
                           yFract="0.02372717"
                           z3="0.10624"
                           zFract="0.01925911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.71455"
                           xFract="0.80004957"
                           y3="1.50092"
                           yFract="0.25470308"
                           z3="1.34978"
                           zFract="0.24468711"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91782"
                           xFract="0.49514814"
                           y3="0.24058"
                           yFract="0.04082594"
                           z3="2.67632"
                           zFract="0.48516129"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53717"
                           xFract="0.76994855"
                           y3="1.54276"
                           yFract="0.26180324"
                           z3="4.09411"
                           zFract="0.74217719"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99676"
                           xFract="0.50854409"
                           y3="2.78899"
                           yFract="0.47328595"
                           z3="0.13864"
                           zFract="0.02513256"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33642"
                           xFract="0.73588168"
                           y3="4.52415"
                           yFract="0.76773908"
                           z3="1.36355"
                           zFract="0.24718332"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96804"
                           xFract="0.50367037"
                           y3="2.80964"
                           yFract="0.47679021"
                           z3="2.64143"
                           zFract="0.47883645"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.1340"
                           xFract="0.70153142"
                           y3="4.34515"
                           yFract="0.73736314"
                           z3="4.22415"
                           zFract="0.76575075"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s1s7;s2;s9;s2s4s9s10;s11;s2s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.643">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00066"
                           xFract="0.000112"
                           y3="5.67767"
                           yFract="0.96348909"
                           z3="5.32604"
                           zFract="0.96550054"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17785"
                           xFract="0.19987876"
                           y3="1.31628"
                           yFract="0.22337005"
                           z3="1.48525"
                           zFract="0.26924501"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76473"
                           xFract="0.97826299"
                           y3="5.75417"
                           yFract="0.97647098"
                           z3="2.99608"
                           zFract="0.54312714"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41902"
                           xFract="0.24080482"
                           y3="1.51522"
                           yFract="0.25712976"
                           z3="4.00702"
                           zFract="0.72638958"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02413"
                           xFract="0.00409481"
                           y3="3.06133"
                           yFract="0.51950149"
                           z3="0.06184"
                           zFract="0.01121031"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6065"
                           xFract="0.27261979"
                           y3="4.53458"
                           yFract="0.76950903"
                           z3="1.26872"
                           zFract="0.22999261"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06789"
                           xFract="0.0115208"
                           y3="3.01794"
                           yFract="0.5121383"
                           z3="2.72323"
                           zFract="0.4936651"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65588"
                           xFract="0.28099948"
                           y3="4.38001"
                           yFract="0.74327881"
                           z3="4.14561"
                           zFract="0.75151308"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92562"
                           xFract="0.49647178"
                           y3="0.13363"
                           yFract="0.02267674"
                           z3="0.10813"
                           zFract="0.01960173"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.71816"
                           xFract="0.80066218"
                           y3="1.51203"
                           yFract="0.25658842"
                           z3="1.35851"
                           zFract="0.24626968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92297"
                           xFract="0.49602208"
                           y3="0.22101"
                           yFract="0.03750495"
                           z3="2.67789"
                           zFract="0.48544589"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53974"
                           xFract="0.77038467"
                           y3="1.5499"
                           yFract="0.26301489"
                           z3="4.09249"
                           zFract="0.74188352"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00108"
                           xFract="0.50927719"
                           y3="2.78735"
                           yFract="0.47300764"
                           z3="0.14248"
                           zFract="0.02582867"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33345"
                           xFract="0.73537768"
                           y3="4.52505"
                           yFract="0.76789181"
                           z3="1.35526"
                           zFract="0.24568052"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95993"
                           xFract="0.50229412"
                           y3="2.81061"
                           yFract="0.47695482"
                           z3="2.64356"
                           zFract="0.47922258"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13215"
                           xFract="0.70121748"
                           y3="4.34579"
                           yFract="0.73747175"
                           z3="4.22235"
                           zFract="0.76542445"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
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                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s2s4s5s6;s1s7;s2;s9;s2s4s9s10;s11;s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.644">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.88487"
                           xFract="0.99865051"
                           y3="5.67869"
                           yFract="0.96366218"
                           z3="5.32963"
                           zFract="0.96615134"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17369"
                           xFract="0.19917281"
                           y3="1.31176"
                           yFract="0.22260301"
                           z3="1.49292"
                           zFract="0.27063542"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76962"
                           xFract="0.97909281"
                           y3="5.75764"
                           yFract="0.97705983"
                           z3="2.98053"
                           zFract="0.54030825"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41289"
                           xFract="0.23976457"
                           y3="1.51873"
                           yFract="0.2577254"
                           z3="4.00528"
                           zFract="0.72607416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02825"
                           xFract="0.00479397"
                           y3="3.05849"
                           yFract="0.51901955"
                           z3="0.06922"
                           zFract="0.01254815"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60879"
                           xFract="0.2730084"
                           y3="4.53642"
                           yFract="0.76982127"
                           z3="1.26051"
                           zFract="0.22850431"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06486"
                           xFract="0.01100661"
                           y3="3.01437"
                           yFract="0.51153248"
                           z3="2.71719"
                           zFract="0.49257017"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65711"
                           xFract="0.28120821"
                           y3="4.38871"
                           yFract="0.74475519"
                           z3="4.15266"
                           zFract="0.7527911"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9335"
                           xFract="0.497809"
                           y3="0.12893"
                           yFract="0.02187916"
                           z3="0.10874"
                           zFract="0.01971231"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.72012"
                           xFract="0.80099479"
                           y3="1.52165"
                           yFract="0.25822092"
                           z3="1.36704"
                           zFract="0.24781599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92898"
                           xFract="0.49704197"
                           y3="0.20112"
                           yFract="0.03412966"
                           z3="2.67995"
                           zFract="0.48581933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54174"
                           xFract="0.77072407"
                           y3="1.55708"
                           yFract="0.26423332"
                           z3="4.09165"
                           zFract="0.74173125"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00447"
                           xFract="0.50985247"
                           y3="2.78521"
                           yFract="0.47264449"
                           z3="0.14594"
                           zFract="0.02645589"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33083"
                           xFract="0.73493307"
                           y3="4.52545"
                           yFract="0.76795969"
                           z3="1.34771"
                           zFract="0.24431186"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95192"
                           xFract="0.50093484"
                           y3="2.8119"
                           yFract="0.47717373"
                           z3="2.64552"
                           zFract="0.47957788"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13097"
                           xFract="0.70101723"
                           y3="4.34643"
                           yFract="0.73758036"
                           z3="4.21996"
                           zFract="0.76499119"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s9s10;s11;s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.645">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87635"
                           xFract="0.99720468"
                           y3="5.68053"
                           yFract="0.96397442"
                           z3="5.33421"
                           zFract="0.96698159"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17085"
                           xFract="0.19869087"
                           y3="1.30738"
                           yFract="0.22185973"
                           z3="1.4992"
                           zFract="0.27177385"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77469"
                           xFract="0.97995318"
                           y3="5.76007"
                           yFract="0.9774722"
                           z3="2.96394"
                           zFract="0.53730082"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40689"
                           xFract="0.23874638"
                           y3="1.52204"
                           yFract="0.2582871"
                           z3="4.0052"
                           zFract="0.72605966"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03264"
                           xFract="0.00553894"
                           y3="3.05613"
                           yFract="0.51861906"
                           z3="0.07552"
                           zFract="0.01369021"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6103"
                           xFract="0.27326464"
                           y3="4.53739"
                           yFract="0.76998588"
                           z3="1.25383"
                           zFract="0.22729336"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06167"
                           xFract="0.01046527"
                           y3="3.01284"
                           yFract="0.51127284"
                           z3="2.71176"
                           zFract="0.49158582"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65832"
                           xFract="0.28141354"
                           y3="4.39693"
                           yFract="0.7461501"
                           z3="4.15913"
                           zFract="0.75396397"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9416"
                           xFract="0.49918355"
                           y3="0.12586"
                           yFract="0.02135819"
                           z3="0.10807"
                           zFract="0.01959085"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.72033"
                           xFract="0.80103043"
                           y3="1.5297"
                           yFract="0.25958699"
                           z3="1.37531"
                           zFract="0.24931517"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.93574"
                           xFract="0.49818912"
                           y3="0.18116"
                           yFract="0.03074248"
                           z3="2.68251"
                           zFract="0.4862834"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54317"
                           xFract="0.77096674"
                           y3="1.56421"
                           yFract="0.26544326"
                           z3="4.09154"
                           zFract="0.74171131"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0069"
                           xFract="0.51026483"
                           y3="2.78256"
                           yFract="0.47219479"
                           z3="0.14897"
                           zFract="0.02700517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32858"
                           xFract="0.73455125"
                           y3="4.52528"
                           yFract="0.76793084"
                           z3="1.34098"
                           zFract="0.24309185"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94404"
                           xFract="0.49959762"
                           y3="2.81349"
                           yFract="0.47744355"
                           z3="2.64731"
                           zFract="0.47990237"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13051"
                           xFract="0.70093917"
                           y3="4.34701"
                           yFract="0.73767878"
                           z3="4.21698"
                           zFract="0.76445098"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s9s10;s11;s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.646">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="5.86794"
                           xFract="0.99577752"
                           y3="5.68319"
                           yFract="0.96442582"
                           z3="5.33961"
                           zFract="0.9679605"/>
                     <atom elementType="Cu"
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                           x3="1.16947"
                           xFract="0.19845669"
                           y3="1.30313"
                           yFract="0.22113852"
                           z3="1.50407"
                           zFract="0.27265668"/>
                     <atom elementType="Cu"
                           id="a3"
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                           xFract="0.98082882"
                           y3="5.76145"
                           yFract="0.97770638"
                           z3="2.94659"
                           zFract="0.53415563"/>
                     <atom elementType="Cu"
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                           x3="1.40109"
                           xFract="0.23776213"
                           y3="1.52507"
                           yFract="0.25880129"
                           z3="4.00672"
                           zFract="0.7263352"/>
                     <atom elementType="Cu"
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                           xFract="0.00633143"
                           y3="3.05424"
                           yFract="0.51829833"
                           z3="0.08068"
                           zFract="0.01462561"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61103"
                           xFract="0.27338852"
                           y3="4.53751"
                           yFract="0.77000625"
                           z3="1.24867"
                           zFract="0.22635796"/>
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                           id="a7"
                           x3="0.0584"
                           xFract="0.00991036"
                           y3="3.01343"
                           yFract="0.51137296"
                           z3="2.7070"
                           zFract="0.49072293"/>
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                           xFract="0.2816053"
                           y3="4.40462"
                           yFract="0.74745508"
                           z3="4.16499"
                           zFract="0.75502627"/>
                     <atom elementType="Cu"
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                           x3="2.94988"
                           xFract="0.50058865"
                           y3="0.12449"
                           yFract="0.0211257"
                           z3="0.10616"
                           zFract="0.01924461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.71873"
                           xFract="0.80075891"
                           y3="1.53614"
                           yFract="0.26067984"
                           z3="1.38327"
                           zFract="0.25075815"/>
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                           id="a11"
                           x3="2.94312"
                           xFract="0.4994415"
                           y3="0.16135"
                           yFract="0.02738077"
                           z3="2.68557"
                           zFract="0.48683812"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54407"
                           xFract="0.77111946"
                           y3="1.5712"
                           yFract="0.26662945"
                           z3="4.09211"
                           zFract="0.74181464"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00838"
                           xFract="0.51051599"
                           y3="2.77942"
                           yFract="0.47166194"
                           z3="0.15154"
                           zFract="0.02747106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32674"
                           xFract="0.734239"
                           y3="4.52449"
                           yFract="0.76779678"
                           z3="1.3351"
                           zFract="0.24202593"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93631"
                           xFract="0.49828585"
                           y3="2.81535"
                           yFract="0.47775919"
                           z3="2.64894"
                           zFract="0.48019786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13081"
                           xFract="0.70099008"
                           y3="4.34751"
                           yFract="0.73776363"
                           z3="4.21343"
                           zFract="0.76380744"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s9s10;s11;s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.647">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85966"
                           xFract="0.99437242"
                           y3="5.68667"
                           yFract="0.96501637"
                           z3="5.34564"
                           zFract="0.96905362"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.1696"
                           xFract="0.19847875"
                           y3="1.2990"
                           yFract="0.22043767"
                           z3="1.50751"
                           zFract="0.27328028"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78503"
                           xFract="0.98170786"
                           y3="5.76176"
                           yFract="0.97775899"
                           z3="2.92879"
                           zFract="0.53092886"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39555"
                           xFract="0.236822"
                           y3="1.52776"
                           yFract="0.25925777"
                           z3="4.00978"
                           zFract="0.72688992"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04221"
                           xFract="0.00716295"
                           y3="3.05283"
                           yFract="0.51805906"
                           z3="0.08471"
                           zFract="0.01535617"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61102"
                           xFract="0.27338683"
                           y3="4.53682"
                           yFract="0.76988915"
                           z3="1.24498"
                           zFract="0.22568904"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05513"
                           xFract="0.00935545"
                           y3="3.01617"
                           yFract="0.51183793"
                           z3="2.70298"
                           zFract="0.48999419"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66044"
                           xFract="0.2817733"
                           y3="4.41176"
                           yFract="0.74866673"
                           z3="4.17026"
                           zFract="0.75598161"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9583"
                           xFract="0.50201751"
                           y3="0.12483"
                           yFract="0.0211834"
                           z3="0.10305"
                           zFract="0.01868083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7153"
                           xFract="0.80017685"
                           y3="1.54097"
                           yFract="0.26149948"
                           z3="1.39087"
                           zFract="0.25213587"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95101"
                           xFract="0.50078041"
                           y3="0.14187"
                           yFract="0.02407505"
                           z3="2.68914"
                           zFract="0.48748529"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54446"
                           xFract="0.77118565"
                           y3="1.57799"
                           yFract="0.2677817"
                           z3="4.09329"
                           zFract="0.74202855"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00891"
                           xFract="0.51060593"
                           y3="2.77583"
                           yFract="0.47105272"
                           z3="0.15363"
                           zFract="0.02784993"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32533"
                           xFract="0.73399973"
                           y3="4.52299"
                           yFract="0.76754223"
                           z3="1.33008"
                           zFract="0.24111591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92873"
                           xFract="0.49699954"
                           y3="2.81745"
                           yFract="0.47811555"
                           z3="2.65041"
                           zFract="0.48046434"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13189"
                           xFract="0.70117335"
                           y3="4.34787"
                           yFract="0.73782472"
                           z3="4.20934"
                           zFract="0.763066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s9s10;s11;s6s9s10;s3s13;s2s4s6s8s10s11s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.648">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85154"
                           xFract="0.99299447"
                           y3="5.69093"
                           yFract="0.96573928"
                           z3="5.35215"
                           zFract="0.97023374"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17131"
                           xFract="0.19876893"
                           y3="1.29502"
                           yFract="0.21976227"
                           z3="1.50954"
                           zFract="0.27364828"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.79015"
                           xFract="0.98257671"
                           y3="5.76102"
                           yFract="0.97763341"
                           z3="2.91078"
                           zFract="0.52766402"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3903"
                           xFract="0.23593109"
                           y3="1.53005"
                           yFract="0.25964638"
                           z3="4.01428"
                           zFract="0.72770567"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04733"
                           xFract="0.00803181"
                           y3="3.05187"
                           yFract="0.51789615"
                           z3="0.08761"
                           zFract="0.01588188"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61031"
                           xFract="0.27326634"
                           y3="4.53538"
                           yFract="0.76964479"
                           z3="1.24271"
                           zFract="0.22527754"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05193"
                           xFract="0.00881242"
                           y3="3.02104"
                           yFract="0.51266436"
                           z3="2.6997"
                           zFract="0.48939959"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66122"
                           xFract="0.28190567"
                           y3="4.41836"
                           yFract="0.74978673"
                           z3="4.17495"
                           zFract="0.75683181"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9668"
                           xFract="0.50345994"
                           y3="0.12686"
                           yFract="0.02152788"
                           z3="0.09881"
                           zFract="0.0179122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.7101"
                           xFract="0.79929442"
                           y3="1.54422"
                           yFract="0.262051"
                           z3="1.3981"
                           zFract="0.25344652"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95929"
                           xFract="0.50218551"
                           y3="0.12289"
                           yFract="0.02085418"
                           z3="2.69321"
                           zFract="0.48822309"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5444"
                           xFract="0.77117546"
                           y3="1.58451"
                           yFract="0.26888813"
                           z3="4.09501"
                           zFract="0.74234035"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0085"
                           xFract="0.51053635"
                           y3="2.77184"
                           yFract="0.47037563"
                           z3="0.15521"
                           zFract="0.02813635"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32434"
                           xFract="0.73383173"
                           y3="4.52075"
                           yFract="0.76716211"
                           z3="1.32591"
                           zFract="0.24035997"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92129"
                           xFract="0.49573699"
                           y3="2.81977"
                           yFract="0.47850925"
                           z3="2.65174"
                           zFract="0.48070544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13378"
                           xFract="0.70149408"
                           y3="4.34805"
                           yFract="0.73785527"
                           z3="4.20475"
                           zFract="0.76223393"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s9s10;s11;s6s9s10;s3s13;s2s4s6s8s10s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.649">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="5.84358"
                           xFract="0.99164368"
                           y3="5.69595"
                           yFract="0.96659116"
                           z3="5.35898"
                           zFract="0.97147188"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.1746"
                           xFract="0.19932724"
                           y3="1.29125"
                           yFract="0.21912251"
                           z3="1.51019"
                           zFract="0.27376611"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.79514"
                           xFract="0.98342351"
                           y3="5.75923"
                           yFract="0.97732965"
                           z3="2.89283"
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                     <atom elementType="Cu"
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                           x3="1.38536"
                           xFract="0.23509278"
                           y3="1.5319"
                           yFract="0.25996032"
                           z3="4.0201"
                           zFract="0.72876072"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05262"
                           xFract="0.00892951"
                           y3="3.05133"
                           yFract="0.51780451"
                           z3="0.08942"
                           zFract="0.01620999"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60896"
                           xFract="0.27303725"
                           y3="4.53328"
                           yFract="0.76928842"
                           z3="1.24178"
                           zFract="0.22510895"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04887"
                           xFract="0.00829314"
                           y3="3.02794"
                           yFract="0.51383528"
                           z3="2.69719"
                           zFract="0.48894458"/>
                     <atom elementType="Cu"
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                           x3="1.66177"
                           xFract="0.281999"
                           y3="4.42441"
                           yFract="0.7508134"
                           z3="4.17908"
                           zFract="0.75758049"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.97531"
                           xFract="0.50490407"
                           y3="0.13052"
                           yFract="0.02214898"
                           z3="0.09353"
                           zFract="0.01695505"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.70321"
                           xFract="0.7981252"
                           y3="1.54595"
                           yFract="0.26234458"
                           z3="1.40492"
                           zFract="0.25468285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96785"
                           xFract="0.50363813"
                           y3="0.1046"
                           yFract="0.01775041"
                           z3="2.69777"
                           zFract="0.48904973"/>
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                           id="a12"
                           x3="4.54392"
                           xFract="0.77109401"
                           y3="1.5907"
                           yFract="0.26993856"
                           z3="4.09718"
                           zFract="0.74273372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00716"
                           xFract="0.51030895"
                           y3="2.76749"
                           yFract="0.46963744"
                           z3="0.15626"
                           zFract="0.0283267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32374"
                           xFract="0.73372991"
                           y3="4.51772"
                           yFract="0.76664792"
                           z3="1.32257"
                           zFract="0.2397545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91401"
                           xFract="0.49450159"
                           y3="2.82229"
                           yFract="0.47893689"
                           z3="2.65294"
                           zFract="0.48092298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.13649"
                           xFract="0.70195396"
                           y3="4.3480"
                           yFract="0.73784678"
                           z3="4.19971"
                           zFract="0.76132028"/>
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                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
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                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s9s10;s11;s6s9s10;s3s13;s2s4s6s8s10s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.650">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83583"
                           xFract="0.99032852"
                           y3="5.70169"
                           yFract="0.96756523"
                           z3="5.3660"
                           zFract="0.97274446"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17942"
                           xFract="0.20014518"
                           y3="1.28774"
                           yFract="0.21852687"
                           z3="1.50951"
                           zFract="0.27364284"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.79997"
                           xFract="0.98424315"
                           y3="5.75645"
                           yFract="0.97685789"
                           z3="2.87516"
                           zFract="0.52120685"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38073"
                           xFract="0.23430708"
                           y3="1.53327"
                           yFract="0.26019281"
                           z3="4.02713"
                           zFract="0.73003511"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05801"
                           xFract="0.00984418"
                           y3="3.05116"
                           yFract="0.51777566"
                           z3="0.09018"
                           zFract="0.01634776"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60707"
                           xFract="0.27271652"
                           y3="4.53063"
                           yFract="0.76883872"
                           z3="1.24211"
                           zFract="0.22516877"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0460"
                           xFract="0.00780611"
                           y3="3.03675"
                           yFract="0.51533032"
                           z3="2.69543"
                           zFract="0.48862553"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66203"
                           xFract="0.28204312"
                           y3="4.42992"
                           yFract="0.75174844"
                           z3="4.18269"
                           zFract="0.75823491"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98377"
                           xFract="0.50633972"
                           y3="0.13569"
                           yFract="0.02302632"
                           z3="0.08729"
                           zFract="0.01582387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.69478"
                           xFract="0.79669465"
                           y3="1.54625"
                           yFract="0.26239549"
                           z3="1.41134"
                           zFract="0.25584666"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97658"
                           xFract="0.50511959"
                           y3="0.08712"
                           yFract="0.01478409"
                           z3="2.70279"
                           zFract="0.48995975"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5431"
                           xFract="0.77095486"
                           y3="1.59651"
                           yFract="0.27092451"
                           z3="4.09973"
                           zFract="0.74319598"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00491"
                           xFract="0.50992713"
                           y3="2.76286"
                           yFract="0.46885174"
                           z3="0.15679"
                           zFract="0.02842277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32351"
                           xFract="0.73369088"
                           y3="4.51386"
                           yFract="0.76599289"
                           z3="1.3200"
                           zFract="0.23928861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90687"
                           xFract="0.49328994"
                           y3="2.82498"
                           yFract="0.47939338"
                           z3="2.65403"
                           zFract="0.48112057"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.14001"
                           xFract="0.7025513"
                           y3="4.34767"
                           yFract="0.73779078"
                           z3="4.1943"
                           zFract="0.76033956"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s9s10;s11;s6s9s10;s3s13;s2s4s6s8s10s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.651">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82831"
                           xFract="0.98905239"
                           y3="5.7081"
                           yFract="0.96865299"
                           z3="5.3731"
                           zFract="0.97403154"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18571"
                           xFract="0.20121258"
                           y3="1.28455"
                           yFract="0.21798553"
                           z3="1.50758"
                           zFract="0.27329297"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8046"
                           xFract="0.98502885"
                           y3="5.75274"
                           yFract="0.97622831"
                           z3="2.85797"
                           zFract="0.51809066"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37641"
                           xFract="0.23357399"
                           y3="1.53413"
                           yFract="0.26033875"
                           z3="4.0352"
                           zFract="0.73149803"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06345"
                           xFract="0.01076734"
                           y3="3.05131"
                           yFract="0.51780112"
                           z3="0.08995"
                           zFract="0.01630607"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60474"
                           xFract="0.27232112"
                           y3="4.52754"
                           yFract="0.76831436"
                           z3="1.24358"
                           zFract="0.22543525"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04337"
                           xFract="0.0073598"
                           y3="3.04731"
                           yFract="0.51712233"
                           z3="2.6944"
                           zFract="0.48843881"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66198"
                           xFract="0.28203464"
                           y3="4.4349"
                           yFract="0.75259354"
                           z3="4.1858"
                           zFract="0.75879869"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99212"
                           xFract="0.5077567"
                           y3="0.14224"
                           yFract="0.02413784"
                           z3="0.0802"
                           zFract="0.0145386"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.68497"
                           xFract="0.79502991"
                           y3="1.54522"
                           yFract="0.2622207"
                           z3="1.41735"
                           zFract="0.25693615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98536"
                           xFract="0.50660954"
                           y3="0.07061"
                           yFract="0.01198237"
                           z3="2.70823"
                           zFract="0.49094591"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54198"
                           xFract="0.7707648"
                           y3="1.60189"
                           yFract="0.27183748"
                           z3="4.10255"
                           zFract="0.74370719"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00177"
                           xFract="0.50939428"
                           y3="2.75802"
                           yFract="0.4680304"
                           z3="0.15678"
                           zFract="0.02842096"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32361"
                           xFract="0.73370785"
                           y3="4.50917"
                           yFract="0.765197"
                           z3="1.31816"
                           zFract="0.23895506"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89988"
                           xFract="0.49210376"
                           y3="2.8278"
                           yFract="0.47987193"
                           z3="2.65503"
                           zFract="0.48130185"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.14434"
                           xFract="0.70328609"
                           y3="4.34703"
                           yFract="0.73768218"
                           z3="4.18859"
                           zFract="0.75930446"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s9s10;s10s11;s6s9s10;s3s13;s2s4s6s8s10s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.652">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="5.82106"
                           xFract="0.98782208"
                           y3="5.71512"
                           yFract="0.96984427"
                           z3="5.38016"
                           zFract="0.97531138"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19337"
                           xFract="0.20251247"
                           y3="1.28178"
                           yFract="0.21751547"
                           z3="1.50448"
                           zFract="0.27273101"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80897"
                           xFract="0.98577043"
                           y3="5.74817"
                           yFract="0.97545279"
                           z3="2.84148"
                           zFract="0.51510137"/>
                     <atom elementType="Cu"
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                           x3="1.37238"
                           xFract="0.2328901"
                           y3="1.53447"
                           yFract="0.26039645"
                           z3="4.04417"
                           zFract="0.73312411"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06886"
                           xFract="0.0116854"
                           y3="3.05172"
                           yFract="0.5178707"
                           z3="0.08879"
                           zFract="0.01609578"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60206"
                           xFract="0.27186633"
                           y3="4.52412"
                           yFract="0.76773399"
                           z3="1.24608"
                           zFract="0.22588845"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04102"
                           xFract="0.00696101"
                           y3="3.05937"
                           yFract="0.51916888"
                           z3="2.69406"
                           zFract="0.48837718"/>
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                           x3="1.6616"
                           xFract="0.28197015"
                           y3="4.43938"
                           yFract="0.75335378"
                           z3="4.18847"
                           zFract="0.75928271"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0003"
                           xFract="0.50914483"
                           y3="0.14999"
                           yFract="0.025453"
                           z3="0.07238"
                           zFract="0.01312099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.6740"
                           xFract="0.79316832"
                           y3="1.5430"
                           yFract="0.26184397"
                           z3="1.42298"
                           zFract="0.25795675"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.99408"
                           xFract="0.5080893"
                           y3="0.05517"
                           yFract="0.00936224"
                           z3="2.71403"
                           zFract="0.49199733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54064"
                           xFract="0.7705374"
                           y3="1.60683"
                           yFract="0.27267579"
                           z3="4.10555"
                           zFract="0.74425103"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99777"
                           xFract="0.50871549"
                           y3="2.75305"
                           yFract="0.467187"
                           z3="0.15623"
                           zFract="0.02832126"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32397"
                           xFract="0.73376894"
                           y3="4.50364"
                           yFract="0.76425858"
                           z3="1.31695"
                           zFract="0.23873571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89304"
                           xFract="0.49094302"
                           y3="2.83073"
                           yFract="0.48036914"
                           z3="2.65597"
                           zFract="0.48147225"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.14946"
                           xFract="0.70415495"
                           y3="4.34604"
                           yFract="0.73751417"
                           z3="4.18268"
                           zFract="0.7582331"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s9s10;s10s11;s6s9s10;s3s13;s2s4s6s8s10s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.653">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81413"
                           xFract="0.98664607"
                           y3="5.72269"
                           yFract="0.97112889"
                           z3="5.38709"
                           zFract="0.97656764"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20227"
                           xFract="0.20402278"
                           y3="1.27948"
                           yFract="0.21712516"
                           z3="1.50033"
                           zFract="0.2719787"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.81309"
                           xFract="0.98646958"
                           y3="5.74285"
                           yFract="0.97455"
                           z3="2.82585"
                           zFract="0.51226797"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36864"
                           xFract="0.23225543"
                           y3="1.53426"
                           yFract="0.26036081"
                           z3="4.05385"
                           zFract="0.73487889"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07416"
                           xFract="0.0125848"
                           y3="3.05233"
                           yFract="0.51797421"
                           z3="0.08679"
                           zFract="0.01573323"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59915"
                           xFract="0.27137251"
                           y3="4.5205"
                           yFract="0.76711968"
                           z3="1.2495"
                           zFract="0.22650842"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03898"
                           xFract="0.00661483"
                           y3="3.0727"
                           yFract="0.52143096"
                           z3="2.69436"
                           zFract="0.48843156"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6609"
                           xFract="0.28185136"
                           y3="4.44336"
                           yFract="0.75402918"
                           z3="4.19072"
                           zFract="0.75969058"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.00822"
                           xFract="0.51048883"
                           y3="0.15872"
                           yFract="0.02693446"
                           z3="0.06395"
                           zFract="0.01159281"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.66209"
                           xFract="0.79114722"
                           y3="1.53973"
                           yFract="0.26128906"
                           z3="1.42824"
                           zFract="0.25891028"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.00263"
                           xFract="0.50954022"
                           y3="0.04095"
                           yFract="0.00694913"
                           z3="2.72013"
                           zFract="0.49310313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53914"
                           xFract="0.77028285"
                           y3="1.61129"
                           yFract="0.27343265"
                           z3="4.10865"
                           zFract="0.744813"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99294"
                           xFract="0.50789585"
                           y3="2.74807"
                           yFract="0.46634191"
                           z3="0.15516"
                           zFract="0.02812729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32452"
                           xFract="0.73386227"
                           y3="4.49729"
                           yFract="0.76318099"
                           z3="1.3163"
                           zFract="0.23861788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88637"
                           xFract="0.48981114"
                           y3="2.83371"
                           yFract="0.48087484"
                           z3="2.65688"
                           zFract="0.48163722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.15535"
                           xFract="0.70515447"
                           y3="4.34465"
                           yFract="0.73727829"
                           z3="4.17667"
                           zFract="0.75714361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s9s10;s10s11;s2s6s9s10;s3s13;s2s4s6s8s10s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.654">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80756"
                           xFract="0.98553115"
                           y3="5.7307"
                           yFract="0.97248817"
                           z3="5.39379"
                           zFract="0.97778221"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21226"
                           xFract="0.20571806"
                           y3="1.27772"
                           yFract="0.21682649"
                           z3="1.49524"
                           zFract="0.27105599"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.81692"
                           xFract="0.98711953"
                           y3="5.7369"
                           yFract="0.9735403"
                           z3="2.81122"
                           zFract="0.50961586"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36517"
                           xFract="0.23166658"
                           y3="1.53351"
                           yFract="0.26023354"
                           z3="4.06405"
                           zFract="0.73672794"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07927"
                           xFract="0.01345196"
                           y3="3.05307"
                           yFract="0.51809979"
                           z3="0.08405"
                           zFract="0.01523652"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59612"
                           xFract="0.27085833"
                           y3="4.51681"
                           yFract="0.7664935"
                           z3="1.25369"
                           zFract="0.22726798"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03727"
                           xFract="0.00632464"
                           y3="3.08698"
                           yFract="0.52385425"
                           z3="2.69525"
                           zFract="0.4885929"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65986"
                           xFract="0.28167488"
                           y3="4.44687"
                           yFract="0.75462482"
                           z3="4.19262"
                           zFract="0.76003501"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01582"
                           xFract="0.51177854"
                           y3="0.1682"
                           yFract="0.0285432"
                           z3="0.05504"
                           zFract="0.00997761"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64952"
                           xFract="0.78901412"
                           y3="1.53558"
                           yFract="0.26058481"
                           z3="1.43317"
                           zFract="0.25980398"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0109"
                           xFract="0.51094362"
                           y3="0.02806"
                           yFract="0.00476173"
                           z3="2.72645"
                           zFract="0.49424881"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53755"
                           xFract="0.77001303"
                           y3="1.61528"
                           yFract="0.27410974"
                           z3="4.11173"
                           zFract="0.74537134"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98735"
                           xFract="0.50694724"
                           y3="2.74315"
                           yFract="0.46550699"
                           z3="0.15357"
                           zFract="0.02783905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32518"
                           xFract="0.73397427"
                           y3="4.49017"
                           yFract="0.76197274"
                           z3="1.31611"
                           zFract="0.23858344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87988"
                           xFract="0.4887098"
                           y3="2.83673"
                           yFract="0.48138733"
                           z3="2.65779"
                           zFract="0.48180218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.16194"
                           xFract="0.70627278"
                           y3="4.34285"
                           yFract="0.73697284"
                           z3="4.17067"
                           zFract="0.75605593"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s9s10;s10s11;s2s6s9s10;s3s13;s2s4s6s8s10s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.655">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80137"
                           xFract="0.98448072"
                           y3="5.73907"
                           yFract="0.97390854"
                           z3="5.40021"
                           zFract="0.97894602"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22315"
                           xFract="0.20756607"
                           y3="1.27655"
                           yFract="0.21662795"
                           z3="1.48936"
                           zFract="0.26999007"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82048"
                           xFract="0.98772365"
                           y3="5.73045"
                           yFract="0.97244574"
                           z3="2.79773"
                           zFract="0.5071704"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36195"
                           xFract="0.23112015"
                           y3="1.53221"
                           yFract="0.26001293"
                           z3="4.07458"
                           zFract="0.73863681"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08411"
                           xFract="0.0142733"
                           y3="3.05389"
                           yFract="0.51823894"
                           z3="0.08067"
                           zFract="0.0146238"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5931"
                           xFract="0.27034584"
                           y3="4.51316"
                           yFract="0.7658741"
                           z3="1.25853"
                           zFract="0.22814538"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0359"
                           xFract="0.00609216"
                           y3="3.10189"
                           yFract="0.52638444"
                           z3="2.69667"
                           zFract="0.48885032"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65851"
                           xFract="0.28144578"
                           y3="4.44995"
                           yFract="0.75514749"
                           z3="4.19421"
                           zFract="0.76032325"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02304"
                           xFract="0.51300376"
                           y3="0.17818"
                           yFract="0.03023678"
                           z3="0.04579"
                           zFract="0.00830078"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.63656"
                           xFract="0.78681483"
                           y3="1.53074"
                           yFract="0.25976347"
                           z3="1.43779"
                           zFract="0.26064149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.01879"
                           xFract="0.51228254"
                           y3="0.01659"
                           yFract="0.00281529"
                           z3="2.73293"
                           zFract="0.4954235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53593"
                           xFract="0.76973812"
                           y3="1.61878"
                           yFract="0.27470368"
                           z3="4.11471"
                           zFract="0.74591155"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98106"
                           xFract="0.50587984"
                           y3="2.73843"
                           yFract="0.46470602"
                           z3="0.1515"
                           zFract="0.02746381"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32589"
                           xFract="0.73409476"
                           y3="4.48233"
                           yFract="0.76064231"
                           z3="1.31627"
                           zFract="0.23861244"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87358"
                           xFract="0.4876407"
                           y3="2.83974"
                           yFract="0.48189812"
                           z3="2.65871"
                           zFract="0.48196896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.16917"
                           xFract="0.70749969"
                           y3="4.34061"
                           yFract="0.73659271"
                           z3="4.16481"
                           zFract="0.75499364"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s10;s10s11;s2s6s9s10;s3s13;s2s4s6s8s10s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.656">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79559"
                           xFract="0.98349987"
                           y3="5.74769"
                           yFract="0.97537134"
                           z3="5.4063"
                           zFract="0.98005002"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23476"
                           xFract="0.20953627"
                           y3="1.27599"
                           yFract="0.21653292"
                           z3="1.48284"
                           zFract="0.26880812"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82377"
                           xFract="0.98828196"
                           y3="5.72368"
                           yFract="0.97129689"
                           z3="2.78546"
                           zFract="0.5049461"/>
                     <atom elementType="Cu"
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                           x3="1.35896"
                           xFract="0.23061276"
                           y3="1.5304"
                           yFract="0.25970578"
                           z3="4.08524"
                           zFract="0.74056925"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0886"
                           xFract="0.01503524"
                           y3="3.05473"
                           yFract="0.51838149"
                           z3="0.07675"
                           zFract="0.01391318"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59019"
                           xFract="0.26985202"
                           y3="4.50968"
                           yFract="0.76528355"
                           z3="1.26386"
                           zFract="0.22911159"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03487"
                           xFract="0.00591737"
                           y3="3.11712"
                           yFract="0.52896894"
                           z3="2.69854"
                           zFract="0.48918931"/>
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                           id="a8"
                           x3="1.65686"
                           xFract="0.28116578"
                           y3="4.45263"
                           yFract="0.75560228"
                           z3="4.19555"
                           zFract="0.76056616"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02983"
                           xFract="0.51415601"
                           y3="0.1884"
                           yFract="0.0319711"
                           z3="0.03633"
                           zFract="0.00658588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.62345"
                           xFract="0.78459009"
                           y3="1.52537"
                           yFract="0.2588522"
                           z3="1.44213"
                           zFract="0.26142825"/>
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                           id="a11"
                           x3="3.02622"
                           xFract="0.5135434"
                           y3="0.00661"
                           yFract="0.0011217"
                           z3="2.73948"
                           zFract="0.49661088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53436"
                           xFract="0.7694717"
                           y3="1.62181"
                           yFract="0.27521787"
                           z3="4.11748"
                           zFract="0.74641369"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97413"
                           xFract="0.50470383"
                           y3="2.7340"
                           yFract="0.46395426"
                           z3="0.14896"
                           zFract="0.02700336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32655"
                           xFract="0.73420676"
                           y3="4.47386"
                           yFract="0.75920497"
                           z3="1.31667"
                           zFract="0.23868495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86748"
                           xFract="0.48660554"
                           y3="2.8427"
                           yFract="0.48240043"
                           z3="2.65969"
                           zFract="0.48214661"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.17696"
                           xFract="0.70882164"
                           y3="4.33793"
                           yFract="0.73613792"
                           z3="4.1592"
                           zFract="0.75397666"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s2s4s10;s10s11;s2s6s9s10;s3s13;s2s4s6s8s10s12s13s14;s1s3s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.657">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
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                           x3="5.79025"
                           xFract="0.98259368"
                           y3="5.75646"
                           yFract="0.97685959"
                           z3="5.41201"
                           zFract="0.98108512"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2469"
                           xFract="0.2115964"
                           y3="1.27605"
                           yFract="0.2165431"
                           z3="1.47582"
                           zFract="0.26753554"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82678"
                           xFract="0.98879275"
                           y3="5.71674"
                           yFract="0.97011918"
                           z3="2.77448"
                           zFract="0.50295566"/>
                     <atom elementType="Cu"
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                           xFract="0.2301393"
                           y3="1.52807"
                           yFract="0.25931038"
                           z3="4.09584"
                           zFract="0.74249081"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09269"
                           xFract="0.01572931"
                           y3="3.05554"
                           yFract="0.51851894"
                           z3="0.0724"
                           zFract="0.01312462"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58747"
                           xFract="0.26939044"
                           y3="4.50645"
                           yFract="0.76473543"
                           z3="1.26955"
                           zFract="0.23014307"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03421"
                           xFract="0.00580537"
                           y3="3.13233"
                           yFract="0.53155005"
                           z3="2.70081"
                           zFract="0.48960081"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65496"
                           xFract="0.28084336"
                           y3="4.45495"
                           yFract="0.75599598"
                           z3="4.19667"
                           zFract="0.76076919"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03615"
                           xFract="0.5152285"
                           y3="0.19861"
                           yFract="0.03370371"
                           z3="0.02677"
                           zFract="0.00485285"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.61044"
                           xFract="0.78238232"
                           y3="1.51967"
                           yFract="0.25788492"
                           z3="1.44624"
                           zFract="0.2621733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0331"
                           xFract="0.51471092"
                           y3="5.89097"
                           yFract="0.99968566"
                           z3="2.74603"
                           zFract="0.49779826"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53288"
                           xFract="0.76922054"
                           y3="1.62439"
                           yFract="0.27565569"
                           z3="4.11995"
                           zFract="0.74686145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96664"
                           xFract="0.50343279"
                           y3="2.72997"
                           yFract="0.46327037"
                           z3="0.1460"
                           zFract="0.02646677"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3271"
                           xFract="0.7343001"
                           y3="4.46483"
                           yFract="0.7576726"
                           z3="1.3172"
                           zFract="0.23878103"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86161"
                           xFract="0.48560941"
                           y3="2.84557"
                           yFract="0.48288746"
                           z3="2.66074"
                           zFract="0.48233695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.18525"
                           xFract="0.71022844"
                           y3="4.33482"
                           yFract="0.73561016"
                           z3="4.15394"
                           zFract="0.75302313"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s6s8;s10;s2s6s9s10;s3s11s13;s2s4s6s8s10s12s13s14;s1s3s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="5.76528"
                           yFract="0.97835632"
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                           y3="5.70981"
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                           yFract="0.51864791"
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                           yFract="0.764245"
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                           yFract="0.48335413"
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                           y3="4.33129"
                           yFract="0.73501113"
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                           zFract="0.75215118"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s6s8;s10;s2s6s9s10;s3s11s13;s2s4s6s8s10s12s13s14;s1s3s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.659">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78088"
                           xFract="0.98100361"
                           y3="5.77404"
                           yFract="0.97984288"
                           z3="5.42231"
                           zFract="0.9829523"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2720"
                           xFract="0.21585582"
                           y3="1.27795"
                           yFract="0.21686552"
                           z3="1.46091"
                           zFract="0.26483267"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.83207"
                           xFract="0.98969045"
                           y3="5.70305"
                           yFract="0.96779602"
                           z3="2.75645"
                           zFract="0.49968719"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35115"
                           xFract="0.22928741"
                           y3="1.52197"
                           yFract="0.25827522"
                           z3="4.11618"
                           zFract="0.74617803"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09944"
                           xFract="0.01687477"
                           y3="3.05696"
                           yFract="0.51875991"
                           z3="0.06285"
                           zFract="0.0113934"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58296"
                           xFract="0.2686251"
                           y3="4.50108"
                           yFract="0.76382415"
                           z3="1.28148"
                           zFract="0.23230573"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03394"
                           xFract="0.00575955"
                           y3="3.16154"
                           yFract="0.53650693"
                           z3="2.70631"
                           zFract="0.49059785"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65052"
                           xFract="0.2800899"
                           y3="4.45865"
                           yFract="0.75662386"
                           z3="4.19849"
                           zFract="0.76109912"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04727"
                           xFract="0.51711554"
                           y3="0.21802"
                           yFract="0.03699755"
                           z3="0.00773"
                           zFract="0.00140129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58552"
                           xFract="0.77815345"
                           y3="1.50793"
                           yFract="0.25589266"
                           z3="1.45389"
                           zFract="0.26356009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04502"
                           xFract="0.51673372"
                           y3="5.87861"
                           yFract="0.9975882"
                           z3="2.75886"
                           zFract="0.50012407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53043"
                           xFract="0.76880478"
                           y3="1.62834"
                           yFract="0.276326"
                           z3="4.12373"
                           zFract="0.74754669"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95037"
                           xFract="0.50067181"
                           y3="2.72346"
                           yFract="0.46216564"
                           z3="0.13894"
                           zFract="0.02518694"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32755"
                           xFract="0.73437646"
                           y3="4.44553"
                           yFract="0.75439743"
                           z3="1.31829"
                           zFract="0.23897862"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85057"
                           xFract="0.48373595"
                           y3="2.85092"
                           yFract="0.48379534"
                           z3="2.66317"
                           zFract="0.48277746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20289"
                           xFract="0.71322191"
                           y3="4.32736"
                           yFract="0.73434422"
                           z3="4.14485"
                           zFract="0.7513753"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s2;s9;s6s8;s10;s2s6s9s10;s3s11s13;s2s4s6s8s10s12s13s14;s1s3s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.660">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77687"
                           xFract="0.98032312"
                           y3="5.78267"
                           yFract="0.98130737"
                           z3="5.42689"
                           zFract="0.98378256"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28462"
                           xFract="0.21799741"
                           y3="1.27971"
                           yFract="0.21716419"
                           z3="1.45327"
                           zFract="0.2634477"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.83438"
                           xFract="0.99008245"
                           y3="5.69662"
                           yFract="0.96670486"
                           z3="2.74936"
                           zFract="0.49840192"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34886"
                           xFract="0.22889881"
                           y3="1.51824"
                           yFract="0.25764225"
                           z3="4.12563"
                           zFract="0.74789112"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10205"
                           xFract="0.01731768"
                           y3="3.0575"
                           yFract="0.51885155"
                           z3="0.05786"
                           zFract="0.01048882"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58129"
                           xFract="0.26834171"
                           y3="4.49907"
                           yFract="0.76348306"
                           z3="1.28748"
                           zFract="0.23339341"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03433"
                           xFract="0.00582573"
                           y3="3.17503"
                           yFract="0.53879615"
                           z3="2.70942"
                           zFract="0.49116163"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64807"
                           xFract="0.27967414"
                           y3="4.46012"
                           yFract="0.75687332"
                           z3="4.19927"
                           zFract="0.76124052"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05206"
                           xFract="0.51792839"
                           y3="0.22682"
                           yFract="0.03849089"
                           z3="5.51476"
                           zFract="0.99971156"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57393"
                           xFract="0.77618665"
                           y3="1.50217"
                           yFract="0.2549152"
                           z3="1.4575"
                           zFract="0.26421451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04999"
                           xFract="0.51757712"
                           y3="5.87465"
                           yFract="0.99691619"
                           z3="2.76506"
                           zFract="0.50124801"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52954"
                           xFract="0.76865375"
                           y3="1.62981"
                           yFract="0.27657545"
                           z3="4.12492"
                           zFract="0.74776241"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94175"
                           xFract="0.49920901"
                           y3="2.72113"
                           yFract="0.46177024"
                           z3="0.13493"
                           zFract="0.02446001"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32734"
                           xFract="0.73434082"
                           y3="4.43544"
                           yFract="0.75268517"
                           z3="1.31868"
                           zFract="0.23904932"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84542"
                           xFract="0.482862"
                           y3="2.85336"
                           yFract="0.48420941"
                           z3="2.66461"
                           zFract="0.48303851"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21207"
                           xFract="0.71477974"
                           y3="4.32307"
                           yFract="0.73361621"
                           z3="4.14118"
                           zFract="0.75071001"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;s2s4s5s6;s7;s4;;s6s8;s9s10;s2s6s10;s3s11s13;s2s4s6s8s10s12s13s14;s1s3s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.661">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77328"
                           xFract="0.97971391"
                           y3="5.79108"
                           yFract="0.98273453"
                           z3="5.43112"
                           zFract="0.98454937"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2971"
                           xFract="0.22011524"
                           y3="1.28195"
                           yFract="0.21754432"
                           z3="1.44565"
                           zFract="0.26206635"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8365"
                           xFract="0.99044221"
                           y3="5.69067"
                           yFract="0.96569516"
                           z3="2.74348"
                           zFract="0.497336"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34669"
                           xFract="0.22853056"
                           y3="1.51409"
                           yFract="0.256938"
                           z3="4.13444"
                           zFract="0.74948819"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10413"
                           xFract="0.01767065"
                           y3="3.05792"
                           yFract="0.51892282"
                           z3="0.05283"
                           zFract="0.00957698"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58007"
                           xFract="0.26813467"
                           y3="4.49756"
                           yFract="0.76322681"
                           z3="1.29338"
                           zFract="0.23446296"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03506"
                           xFract="0.00594961"
                           y3="3.18748"
                           yFract="0.54090889"
                           z3="2.71272"
                           zFract="0.49175985"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64552"
                           xFract="0.27924141"
                           y3="4.46142"
                           yFract="0.75709393"
                           z3="4.20003"
                           zFract="0.76137829"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05635"
                           xFract="0.5186564"
                           y3="0.23477"
                           yFract="0.03983999"
                           z3="5.50564"
                           zFract="0.9980583"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.56306"
                           xFract="0.77434203"
                           y3="1.49665"
                           yFract="0.25397847"
                           z3="1.46101"
                           zFract="0.2648508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0543"
                           xFract="0.51830852"
                           y3="5.87207"
                           yFract="0.99647837"
                           z3="2.77106"
                           zFract="0.50233568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52891"
                           xFract="0.76854684"
                           y3="1.6310"
                           yFract="0.27677739"
                           z3="4.12557"
                           zFract="0.74788024"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93292"
                           xFract="0.49771058"
                           y3="2.7195"
                           yFract="0.46149364"
                           z3="0.13063"
                           zFract="0.02368051"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32678"
                           xFract="0.73424579"
                           y3="4.42519"
                           yFract="0.75094577"
                           z3="1.31888"
                           zFract="0.23908558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84053"
                           xFract="0.48203218"
                           y3="2.85561"
                           yFract="0.48459123"
                           z3="2.66622"
                           zFract="0.48333037"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.22136"
                           xFract="0.71635623"
                           y3="4.31846"
                           yFract="0.7328339"
                           z3="4.13815"
                           zFract="0.75016073"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s6s8;s9s10;s2s6s10;s3s11s13;s2s4s6s8s10s12s13s14;s1s3s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.662">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.77009"
                           xFract="0.97917257"
                           y3="5.79922"
                           yFract="0.98411587"
                           z3="5.43504"
                           zFract="0.98525998"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30933"
                           xFract="0.22219065"
                           y3="1.28461"
                           yFract="0.21799571"
                           z3="1.43816"
                           zFract="0.26070857"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.83844"
                           xFract="0.99077143"
                           y3="5.6853"
                           yFract="0.96478388"
                           z3="2.73876"
                           zFract="0.49648036"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34461"
                           xFract="0.22817759"
                           y3="1.50955"
                           yFract="0.25616757"
                           z3="4.14253"
                           zFract="0.75095474"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10568"
                           xFract="0.01793368"
                           y3="3.0582"
                           yFract="0.51897034"
                           z3="0.04783"
                           zFract="0.00867059"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57932"
                           xFract="0.2680074"
                           y3="4.49659"
                           yFract="0.7630622"
                           z3="1.29908"
                           zFract="0.23549625"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03614"
                           xFract="0.00613288"
                           y3="3.19874"
                           yFract="0.54281969"
                           z3="2.71616"
                           zFract="0.49238345"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64292"
                           xFract="0.27880019"
                           y3="4.46257"
                           yFract="0.75728908"
                           z3="4.20079"
                           zFract="0.76151607"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06016"
                           xFract="0.51930295"
                           y3="0.24174"
                           yFract="0.04102279"
                           z3="5.49675"
                           zFract="0.99644672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55299"
                           xFract="0.77263317"
                           y3="1.49146"
                           yFract="0.25309774"
                           z3="1.46445"
                           zFract="0.2654744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05795"
                           xFract="0.51892791"
                           y3="5.8708"
                           yFract="0.99626285"
                           z3="2.77685"
                           zFract="0.50338529"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52858"
                           xFract="0.76849084"
                           y3="1.63197"
                           yFract="0.276942"
                           z3="4.12566"
                           zFract="0.74789656"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92395"
                           xFract="0.49618839"
                           y3="2.71859"
                           yFract="0.46133921"
                           z3="0.12609"
                           zFract="0.0228575"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32584"
                           xFract="0.73408628"
                           y3="4.41484"
                           yFract="0.7491894"
                           z3="1.31883"
                           zFract="0.23907651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83588"
                           xFract="0.48124309"
                           y3="2.85765"
                           yFract="0.48493741"
                           z3="2.66802"
                           zFract="0.48365667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2307"
                           xFract="0.71794121"
                           y3="4.31356"
                           yFract="0.73200238"
                           z3="4.13579"
                           zFract="0.74973291"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s6s8;s9s10;s2s6s10;s3s11s13;s2s4s6s8s10s12s13s14;s1s3s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.663">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.76728"
                           xFract="0.97869572"
                           y3="5.80703"
                           yFract="0.98544121"
                           z3="5.43868"
                           zFract="0.98591984"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32121"
                           xFract="0.22420666"
                           y3="1.28763"
                           yFract="0.2185082"
                           z3="1.43087"
                           zFract="0.25938704"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84022"
                           xFract="0.99107349"
                           y3="5.68064"
                           yFract="0.96399309"
                           z3="2.73511"
                           zFract="0.49581869"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34259"
                           xFract="0.2278348"
                           y3="1.50463"
                           yFract="0.25533266"
                           z3="4.14983"
                           zFract="0.75227807"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10672"
                           xFract="0.01811017"
                           y3="3.05835"
                           yFract="0.51899579"
                           z3="0.04294"
                           zFract="0.00778413"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57906"
                           xFract="0.26796328"
                           y3="4.49616"
                           yFract="0.76298923"
                           z3="1.30451"
                           zFract="0.2364806"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03757"
                           xFract="0.00637555"
                           y3="3.20865"
                           yFract="0.5445014"
                           z3="2.71971"
                           zFract="0.49302699"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64029"
                           xFract="0.27835389"
                           y3="4.46364"
                           yFract="0.75747066"
                           z3="4.20159"
                           zFract="0.76166109"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0635"
                           xFract="0.51986974"
                           y3="0.24764"
                           yFract="0.04202401"
                           z3="5.48811"
                           zFract="0.99488047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54376"
                           xFract="0.77106686"
                           y3="1.48668"
                           yFract="0.25228658"
                           z3="1.46783"
                           zFract="0.26608712"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06096"
                           xFract="0.5194387"
                           y3="5.87075"
                           yFract="0.99625437"
                           z3="2.78243"
                           zFract="0.50439683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52856"
                           xFract="0.76848745"
                           y3="1.63277"
                           yFract="0.27707776"
                           z3="4.12518"
                           zFract="0.74780954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91491"
                           xFract="0.49465432"
                           y3="2.71845"
                           yFract="0.46131545"
                           z3="0.12132"
                           zFract="0.0219928"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32449"
                           xFract="0.73385718"
                           y3="4.40447"
                           yFract="0.74742963"
                           z3="1.31851"
                           zFract="0.23901851"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83147"
                           xFract="0.48049472"
                           y3="2.8595"
                           yFract="0.48525135"
                           z3="2.67005"
                           zFract="0.48402466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2400"
                           xFract="0.7195194"
                           y3="4.30842"
                           yFract="0.73113014"
                           z3="4.13413"
                           zFract="0.74943199"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s6s8;s9s10;s2s6s10;s3s11s13;s2s4s6s8s10s12s13s14;s1s3s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.664">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="5.76482"
                           xFract="0.97827826"
                           y3="5.81448"
                           yFract="0.98670546"
                           z3="5.44209"
                           zFract="0.986538"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33268"
                           xFract="0.22615309"
                           y3="1.29096"
                           yFract="0.21907329"
                           z3="1.42385"
                           zFract="0.25811446"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84184"
                           xFract="0.9913484"
                           y3="5.67675"
                           yFract="0.96333296"
                           z3="2.73245"
                           zFract="0.49533649"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34061"
                           xFract="0.2274988"
                           y3="1.49933"
                           yFract="0.25443326"
                           z3="4.15629"
                           zFract="0.75344914"/>
                     <atom elementType="Cu"
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                           x3="0.10726"
                           xFract="0.0182018"
                           y3="3.05837"
                           yFract="0.51899919"
                           z3="0.03821"
                           zFract="0.00692668"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57929"
                           xFract="0.26800231"
                           y3="4.4963"
                           yFract="0.76301299"
                           z3="1.30962"
                           zFract="0.23740693"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03936"
                           xFract="0.00667931"
                           y3="3.21712"
                           yFract="0.54593874"
                           z3="2.72332"
                           zFract="0.49368141"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63766"
                           xFract="0.27790758"
                           y3="4.46467"
                           yFract="0.75764545"
                           z3="4.20245"
                           zFract="0.76181699"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06641"
                           xFract="0.52036356"
                           y3="0.25237"
                           yFract="0.04282668"
                           z3="5.47973"
                           zFract="0.99336135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53538"
                           xFract="0.76964479"
                           y3="1.48237"
                           yFract="0.25155518"
                           z3="1.47117"
                           zFract="0.2666926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06336"
                           xFract="0.51984598"
                           y3="5.87181"
                           yFract="0.99643425"
                           z3="2.78781"
                           zFract="0.50537211"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52886"
                           xFract="0.76853836"
                           y3="1.63345"
                           yFract="0.27719315"
                           z3="4.1241"
                           zFract="0.74761376"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90586"
                           xFract="0.49311855"
                           y3="2.71909"
                           yFract="0.46142406"
                           z3="0.11633"
                           zFract="0.02108822"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32271"
                           xFract="0.73355512"
                           y3="4.39413"
                           yFract="0.74567495"
                           z3="1.3179"
                           zFract="0.23890793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.82728"
                           xFract="0.47978368"
                           y3="2.86113"
                           yFract="0.48552796"
                           z3="2.67232"
                           zFract="0.48443617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24919"
                           xFract="0.72107893"
                           y3="4.30309"
                           yFract="0.73022565"
                           z3="4.13317"
                           zFract="0.74925796"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s6s8;s9s10;s2s6s10;s3s11s13;s2s4s6s8s10s12s13s14;s1s3s8s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.665">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.76267"
                           xFract="0.97791341"
                           y3="5.82153"
                           yFract="0.98790184"
                           z3="5.44532"
                           zFract="0.98712353"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34368"
                           xFract="0.22801977"
                           y3="1.29454"
                           yFract="0.21968081"
                           z3="1.41713"
                           zFract="0.25689627"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84331"
                           xFract="0.99159786"
                           y3="5.67371"
                           yFract="0.96281708"
                           z3="2.7307"
                           zFract="0.49501925"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33865"
                           xFract="0.22716619"
                           y3="1.49368"
                           yFract="0.25347447"
                           z3="4.16187"
                           zFract="0.75446068"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10733"
                           xFract="0.01821368"
                           y3="3.05825"
                           yFract="0.51897882"
                           z3="0.03369"
                           zFract="0.0061073"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58001"
                           xFract="0.26812449"
                           y3="4.4970"
                           yFract="0.76313178"
                           z3="1.31438"
                           zFract="0.23826982"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04151"
                           xFract="0.00704416"
                           y3="3.22409"
                           yFract="0.54712153"
                           z3="2.72697"
                           zFract="0.49434308"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63507"
                           xFract="0.27746806"
                           y3="4.46569"
                           yFract="0.75781854"
                           z3="4.2034"
                           zFract="0.7619892"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06893"
                           xFract="0.5207912"
                           y3="0.25589"
                           yFract="0.04342401"
                           z3="5.4716"
                           zFract="0.99188755"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52785"
                           xFract="0.76836696"
                           y3="1.47859"
                           yFract="0.25091372"
                           z3="1.47448"
                           zFract="0.26729263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06519"
                           xFract="0.52015653"
                           y3="5.87388"
                           yFract="0.99678552"
                           z3="2.79299"
                           zFract="0.50631114"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52948"
                           xFract="0.76864357"
                           y3="1.63404"
                           yFract="0.27729327"
                           z3="4.12242"
                           zFract="0.74730921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89685"
                           xFract="0.49158957"
                           y3="2.72051"
                           yFract="0.46166503"
                           z3="0.11114"
                           zFract="0.02014738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3205"
                           xFract="0.73318009"
                           y3="4.38386"
                           yFract="0.74393215"
                           z3="1.31698"
                           zFract="0.23874115"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.82332"
                           xFract="0.47911168"
                           y3="2.86254"
                           yFract="0.48576723"
                           z3="2.67484"
                           zFract="0.48489299"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25823"
                           xFract="0.722613"
                           y3="4.2976"
                           yFract="0.729294"
                           z3="4.1329"
                           zFract="0.74920902"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s6s8;s9s10;s2s6s10;s3s11s13;s2s4s6s8s10s12s13s14;s1s3s8s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.666">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7608"
                           xFract="0.97759608"
                           y3="5.82818"
                           yFract="0.98903033"
                           z3="5.44842"
                           zFract="0.9876855"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35417"
                           xFract="0.2297999"
                           y3="1.29833"
                           yFract="0.22032397"
                           z3="1.41077"
                           zFract="0.25574333"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84463"
                           xFract="0.99182186"
                           y3="5.67156"
                           yFract="0.96245223"
                           z3="2.72979"
                           zFract="0.49485429"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33668"
                           xFract="0.22683189"
                           y3="1.48766"
                           yFract="0.25245289"
                           z3="4.16655"
                           zFract="0.75530906"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10696"
                           xFract="0.0181509"
                           y3="3.0580"
                           yFract="0.5189364"
                           z3="0.02941"
                           zFract="0.00533142"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58123"
                           xFract="0.26833152"
                           y3="4.49827"
                           yFract="0.7633473"
                           z3="1.31875"
                           zFract="0.23906201"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04404"
                           xFract="0.0074735"
                           y3="3.22949"
                           yFract="0.5480379"
                           z3="2.73061"
                           zFract="0.49500294"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63254"
                           xFract="0.27703873"
                           y3="4.46675"
                           yFract="0.75799842"
                           z3="4.20444"
                           zFract="0.76217773"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07108"
                           xFract="0.52115605"
                           y3="0.25817"
                           yFract="0.04381093"
                           z3="5.46374"
                           zFract="0.9904627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52114"
                           xFract="0.76722829"
                           y3="1.47536"
                           yFract="0.2503656"
                           z3="1.47776"
                           zFract="0.26788723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06647"
                           xFract="0.52037374"
                           y3="5.87689"
                           yFract="0.99729632"
                           z3="2.79798"
                           zFract="0.50721572"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53042"
                           xFract="0.76880309"
                           y3="1.63458"
                           yFract="0.27738491"
                           z3="4.12014"
                           zFract="0.74689589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.88794"
                           xFract="0.49007756"
                           y3="2.72273"
                           yFract="0.46204176"
                           z3="0.10574"
                           zFract="0.01916847"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31786"
                           xFract="0.73273209"
                           y3="4.3737"
                           yFract="0.74220802"
                           z3="1.31576"
                           zFract="0.23851999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81956"
                           xFract="0.47847361"
                           y3="2.86375"
                           yFract="0.48597257"
                           z3="2.67765"
                           zFract="0.48540239"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26706"
                           xFract="0.72411143"
                           y3="4.2920"
                           yFract="0.7283437"
                           z3="4.13331"
                           zFract="0.74928334"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s6s8;s9s10;s2s6s10;s3s11s13;s2s4s6s8s10s12s13s14;s1s3s8s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.667">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75918"
                           xFract="0.97732117"
                           y3="5.8344"
                           yFract="0.99008585"
                           z3="5.45145"
                           zFract="0.98823477"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36412"
                           xFract="0.2314884"
                           y3="1.30227"
                           yFract="0.22099258"
                           z3="1.40479"
                           zFract="0.25465928"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84579"
                           xFract="0.99201871"
                           y3="5.67034"
                           yFract="0.9622452"
                           z3="2.72964"
                           zFract="0.4948271"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33469"
                           xFract="0.22649419"
                           y3="1.48127"
                           yFract="0.25136852"
                           z3="4.17028"
                           zFract="0.75598524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10619"
                           xFract="0.01802023"
                           y3="3.05762"
                           yFract="0.51887191"
                           z3="0.02541"
                           zFract="0.00460631"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58292"
                           xFract="0.26861831"
                           y3="4.5001"
                           yFract="0.76365784"
                           z3="1.3227"
                           zFract="0.23977807"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04696"
                           xFract="0.00796902"
                           y3="3.23329"
                           yFract="0.54868276"
                           z3="2.73422"
                           zFract="0.49565735"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63008"
                           xFract="0.27662127"
                           y3="4.46789"
                           yFract="0.75819187"
                           z3="4.20559"
                           zFract="0.76238621"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07293"
                           xFract="0.52146999"
                           y3="0.25919"
                           yFract="0.04398402"
                           z3="5.45614"
                           zFract="0.98908497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51522"
                           xFract="0.76622368"
                           y3="1.47272"
                           yFract="0.2499176"
                           z3="1.48101"
                           zFract="0.26847638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06725"
                           xFract="0.5205061"
                           y3="5.88073"
                           yFract="0.99794796"
                           z3="2.80282"
                           zFract="0.50809311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53168"
                           xFract="0.76901691"
                           y3="1.6351"
                           yFract="0.27747315"
                           z3="4.11726"
                           zFract="0.74637381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87915"
                           xFract="0.48858592"
                           y3="2.72571"
                           yFract="0.46254746"
                           z3="0.10013"
                           zFract="0.01815149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31478"
                           xFract="0.73220942"
                           y3="4.36369"
                           yFract="0.74050934"
                           z3="1.31424"
                           zFract="0.23824444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81601"
                           xFract="0.47787119"
                           y3="2.86473"
                           yFract="0.48613887"
                           z3="2.68075"
                           zFract="0.48596435"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.27563"
                           xFract="0.72556574"
                           y3="4.28634"
                           yFract="0.72738321"
                           z3="4.13438"
                           zFract="0.74947731"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s6s8;s9s10;s2s6s10;s3s11s13;s2s4s6s8s10s12s13s14;s1s3s8s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.668">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75777"
                           xFract="0.97708189"
                           y3="5.84017"
                           yFract="0.99106501"
                           z3="5.45444"
                           zFract="0.9887768"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37349"
                           xFract="0.23307847"
                           y3="1.30634"
                           yFract="0.22168325"
                           z3="1.3992"
                           zFract="0.25364593"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8468"
                           xFract="0.9921901"
                           y3="5.67008"
                           yFract="0.96220108"
                           z3="2.73019"
                           zFract="0.4949268"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33266"
                           xFract="0.2261497"
                           y3="1.47453"
                           yFract="0.25022475"
                           z3="4.17307"
                           zFract="0.756491"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10505"
                           xFract="0.01782677"
                           y3="3.05709"
                           yFract="0.51878197"
                           z3="0.02174"
                           zFract="0.00394101"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58507"
                           xFract="0.26898316"
                           y3="4.50251"
                           yFract="0.76406682"
                           z3="1.32622"
                           zFract="0.24041617"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0503"
                           xFract="0.00853581"
                           y3="3.23548"
                           yFract="0.54905439"
                           z3="2.73776"
                           zFract="0.49629908"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6277"
                           xFract="0.27621739"
                           y3="4.46914"
                           yFract="0.758404"
                           z3="4.20687"
                           zFract="0.76261824"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07451"
                           xFract="0.52173811"
                           y3="0.25895"
                           yFract="0.04394329"
                           z3="5.44878"
                           zFract="0.98775076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51007"
                           xFract="0.76534973"
                           y3="1.4707"
                           yFract="0.24957481"
                           z3="1.48421"
                           zFract="0.26905648"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06755"
                           xFract="0.52055701"
                           y3="5.88533"
                           yFract="0.99872857"
                           z3="2.80752"
                           zFract="0.50894512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53326"
                           xFract="0.76928503"
                           y3="1.63563"
                           yFract="0.27756309"
                           z3="4.11379"
                           zFract="0.74574477"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.87054"
                           xFract="0.48712482"
                           y3="2.72946"
                           yFract="0.46318383"
                           z3="0.09427"
                           zFract="0.0170892"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31128"
                           xFract="0.73161547"
                           y3="4.35384"
                           yFract="0.73883782"
                           z3="1.31246"
                           zFract="0.23792177"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81264"
                           xFract="0.4772993"
                           y3="2.86551"
                           yFract="0.48627124"
                           z3="2.68418"
                           zFract="0.48658614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2839"
                           xFract="0.72696914"
                           y3="4.28066"
                           yFract="0.72641932"
                           z3="4.1361"
                           zFract="0.74978911"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s6;s7;s4;;s6s8;s9s10;s2s6s10;s3s11s13;s2s4s6s8s10s12s13s14;s1s3s8s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.669">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75656"
                           xFract="0.97687656"
                           y3="5.84549"
                           yFract="0.9919678"
                           z3="5.45747"
                           zFract="0.98932607"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38228"
                           xFract="0.23457011"
                           y3="1.31049"
                           yFract="0.2223875"
                           z3="1.39403"
                           zFract="0.25270871"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84764"
                           xFract="0.99233265"
                           y3="5.67076"
                           yFract="0.96231647"
                           z3="2.73138"
                           zFract="0.49514252"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33058"
                           xFract="0.22579673"
                           y3="1.46742"
                           yFract="0.2490182"
                           z3="4.17488"
                           zFract="0.75681912"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10357"
                           xFract="0.01757562"
                           y3="3.05642"
                           yFract="0.51866828"
                           z3="0.01841"
                           zFract="0.00333735"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58766"
                           xFract="0.26942268"
                           y3="4.50549"
                           yFract="0.76457252"
                           z3="1.32931"
                           zFract="0.24097632"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05408"
                           xFract="0.00917727"
                           y3="3.23605"
                           yFract="0.54915112"
                           z3="2.7412"
                           zFract="0.49692268"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62542"
                           xFract="0.27583048"
                           y3="4.47053"
                           yFract="0.75863988"
                           z3="4.20827"
                           zFract="0.76287203"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07586"
                           xFract="0.5219672"
                           y3="0.25746"
                           yFract="0.04369044"
                           z3="5.44166"
                           zFract="0.98646005"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50563"
                           xFract="0.76459627"
                           y3="1.46933"
                           yFract="0.24934232"
                           z3="1.48735"
                           zFract="0.26962569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06741"
                           xFract="0.52053326"
                           y3="5.8906"
                           yFract="0.99962287"
                           z3="2.81211"
                           zFract="0.50977719"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53515"
                           xFract="0.76960576"
                           y3="1.63619"
                           yFract="0.27765812"
                           z3="4.10975"
                           zFract="0.7450124"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.86211"
                           xFract="0.48569426"
                           y3="2.73393"
                           yFract="0.46394238"
                           z3="0.08815"
                           zFract="0.01597977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30737"
                           xFract="0.73095195"
                           y3="4.34417"
                           yFract="0.73719684"
                           z3="1.31044"
                           zFract="0.23755558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.80943"
                           xFract="0.47675457"
                           y3="2.86607"
                           yFract="0.48636627"
                           z3="2.68796"
                           zFract="0.48727138"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.29183"
                           xFract="0.72831485"
                           y3="4.27499"
                           yFract="0.72545713"
                           z3="4.13845"
                           zFract="0.75021512"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s6;s7;s4;;s6s8;s9s10;s2s6s10;s3s11s13;s2s4s6s8s10s12s13s14;s1s3s8s11s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.670">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7555"
                           xFract="0.97669668"
                           y3="5.85035"
                           yFract="0.99279253"
                           z3="5.46056"
                           zFract="0.98988623"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3905"
                           xFract="0.23596503"
                           y3="1.3147"
                           yFract="0.22310192"
                           z3="1.38928"
                           zFract="0.25184764"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84829"
                           xFract="0.99244295"
                           y3="5.6724"
                           yFract="0.96259478"
                           z3="2.73315"
                           zFract="0.49546339"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32843"
                           xFract="0.22543188"
                           y3="1.45992"
                           yFract="0.24774546"
                           z3="4.17572"
                           zFract="0.75697139"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10179"
                           xFract="0.01727356"
                           y3="3.05559"
                           yFract="0.51852743"
                           z3="0.01546"
                           zFract="0.00280258"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59067"
                           xFract="0.26993347"
                           y3="4.50905"
                           yFract="0.76517664"
                           z3="1.33197"
                           zFract="0.24145852"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05831"
                           xFract="0.00989509"
                           y3="3.23501"
                           yFract="0.54897464"
                           z3="2.74449"
                           zFract="0.49751909"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62322"
                           xFract="0.27545714"
                           y3="4.47211"
                           yFract="0.758908"
                           z3="4.2098"
                           zFract="0.76314939"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07705"
                           xFract="0.52216915"
                           y3="0.25472"
                           yFract="0.04322547"
                           z3="5.43479"
                           zFract="0.98521466"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50189"
                           xFract="0.7639616"
                           y3="1.46863"
                           yFract="0.24922353"
                           z3="1.4904"
                           zFract="0.2701786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06686"
                           xFract="0.52043992"
                           y3="0.00366"
                           yFract="0.00062109"
                           z3="2.81659"
                           zFract="0.51058933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53734"
                           xFract="0.7699774"
                           y3="1.63678"
                           yFract="0.27775825"
                           z3="4.10515"
                           zFract="0.74417852"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85391"
                           xFract="0.48430274"
                           y3="2.73911"
                           yFract="0.46482141"
                           z3="0.08174"
                           zFract="0.01481777"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30306"
                           xFract="0.73022056"
                           y3="4.33471"
                           yFract="0.7355915"
                           z3="1.30822"
                           zFract="0.23715314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.80638"
                           xFract="0.47623699"
                           y3="2.86644"
                           yFract="0.48642906"
                           z3="2.6921"
                           zFract="0.48802187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2994"
                           xFract="0.72959946"
                           y3="4.26939"
                           yFract="0.72450683"
                           z3="4.14139"
                           zFract="0.75074808"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s13;s2s4s6s8s10s12s13s14;s1s3s8s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.671">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75457"
                           xFract="0.97653886"
                           y3="5.85473"
                           yFract="0.99353581"
                           z3="5.46379"
                           zFract="0.99047176"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39812"
                           xFract="0.23725813"
                           y3="1.31894"
                           yFract="0.22382144"
                           z3="1.38496"
                           zFract="0.25106451"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84875"
                           xFract="0.99252101"
                           y3="5.67496"
                           yFract="0.9630292"
                           z3="2.73545"
                           zFract="0.49588033"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32622"
                           xFract="0.22505684"
                           y3="1.45205"
                           yFract="0.24640994"
                           z3="4.17558"
                           zFract="0.75694602"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09975"
                           xFract="0.01692737"
                           y3="3.0546"
                           yFract="0.51835943"
                           z3="0.01292"
                           zFract="0.00234213"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59409"
                           xFract="0.27051384"
                           y3="4.51319"
                           yFract="0.76587919"
                           z3="1.33421"
                           zFract="0.24186459"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06302"
                           xFract="0.01069437"
                           y3="3.23235"
                           yFract="0.54852324"
                           z3="2.74758"
                           zFract="0.49807924"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62109"
                           xFract="0.27509569"
                           y3="4.47391"
                           yFract="0.75921345"
                           z3="4.21145"
                           zFract="0.7634485"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0781"
                           xFract="0.52234733"
                           y3="0.25078"
                           yFract="0.04255686"
                           z3="5.42817"
                           zFract="0.98401459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49878"
                           xFract="0.76343384"
                           y3="1.46862"
                           yFract="0.24922184"
                           z3="1.49333"
                           zFract="0.27070974"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06593"
                           xFract="0.5202821"
                           y3="0.01009"
                           yFract="0.00171225"
                           z3="2.82099"
                           zFract="0.51138695"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53981"
                           xFract="0.77039655"
                           y3="1.63742"
                           yFract="0.27786685"
                           z3="4.10001"
                           zFract="0.74324674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84593"
                           xFract="0.48294855"
                           y3="2.74496"
                           yFract="0.46581415"
                           z3="0.07501"
                           zFract="0.01359776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29838"
                           xFract="0.72942637"
                           y3="4.32546"
                           yFract="0.73402179"
                           z3="1.30584"
                           zFract="0.2367217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.80347"
                           xFract="0.47574317"
                           y3="2.86662"
                           yFract="0.4864596"
                           z3="2.69663"
                           zFract="0.48884307"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30657"
                           xFract="0.7308162"
                           y3="4.2639"
                           yFract="0.72357518"
                           z3="4.1449"
                           zFract="0.75138437"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s13;s2s4s6s8s10s12s13s14;s1s3s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.672">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75374"
                           xFract="0.97639801"
                           y3="5.85862"
                           yFract="0.99419593"
                           z3="5.46717"
                           zFract="0.99108448"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40516"
                           xFract="0.2384528"
                           y3="1.32319"
                           yFract="0.22454266"
                           z3="1.38107"
                           zFract="0.25035934"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84898"
                           xFract="0.99256004"
                           y3="5.67843"
                           yFract="0.96361806"
                           z3="2.73823"
                           zFract="0.49638428"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32392"
                           xFract="0.22466654"
                           y3="1.44378"
                           yFract="0.24500654"
                           z3="4.17447"
                           zFract="0.7567448"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09751"
                           xFract="0.01654725"
                           y3="3.05342"
                           yFract="0.51815918"
                           z3="0.01082"
                           zFract="0.00196144"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59787"
                           xFract="0.2711553"
                           y3="4.51792"
                           yFract="0.76668186"
                           z3="1.33602"
                           zFract="0.24219271"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06824"
                           xFract="0.01158019"
                           y3="3.22811"
                           yFract="0.54780372"
                           z3="2.75044"
                           zFract="0.4985977"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61903"
                           xFract="0.27474611"
                           y3="4.47595"
                           yFract="0.75955964"
                           z3="4.21322"
                           zFract="0.76376937"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07908"
                           xFract="0.52251363"
                           y3="0.24566"
                           yFract="0.041688"
                           z3="5.42181"
                           zFract="0.98286166"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49628"
                           xFract="0.7630096"
                           y3="1.46933"
                           yFract="0.24934232"
                           z3="1.49611"
                           zFract="0.2712137"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06465"
                           xFract="0.52006489"
                           y3="0.01701"
                           yFract="0.00288656"
                           z3="2.82532"
                           zFract="0.51217189"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54255"
                           xFract="0.77086152"
                           y3="1.63811"
                           yFract="0.27798395"
                           z3="4.09435"
                           zFract="0.7422207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83821"
                           xFract="0.48163848"
                           y3="2.75144"
                           yFract="0.46691379"
                           z3="0.06791"
                           zFract="0.01231067"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29335"
                           xFract="0.72857279"
                           y3="4.31644"
                           yFract="0.73249111"
                           z3="1.30335"
                           zFract="0.23627031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.80069"
                           xFract="0.47527141"
                           y3="2.86661"
                           yFract="0.4864579"
                           z3="2.70157"
                           zFract="0.48973859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31332"
                           xFract="0.73196166"
                           y3="4.25855"
                           yFract="0.7226673"
                           z3="4.14894"
                           zFract="0.75211674"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s13;s2s4s6s8s10s12s13s14;s1s3s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.673">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75299"
                           xFract="0.97627074"
                           y3="5.86201"
                           yFract="0.99477121"
                           z3="5.47078"
                           zFract="0.9917389"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4116"
                           xFract="0.23954566"
                           y3="1.32743"
                           yFract="0.22526218"
                           z3="1.37759"
                           zFract="0.24972848"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84899"
                           xFract="0.99256174"
                           y3="5.68275"
                           yFract="0.96435115"
                           z3="2.74145"
                           zFract="0.496968"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32154"
                           xFract="0.22426266"
                           y3="1.43513"
                           yFract="0.24353865"
                           z3="4.17239"
                           zFract="0.75636773"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0951"
                           xFract="0.01613828"
                           y3="3.05204"
                           yFract="0.517925"
                           z3="0.0092"
                           zFract="0.00166777"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6020"
                           xFract="0.27185615"
                           y3="4.52325"
                           yFract="0.76758635"
                           z3="1.33742"
                           zFract="0.2424465"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07399"
                           xFract="0.01255595"
                           y3="3.22231"
                           yFract="0.54681947"
                           z3="2.75302"
                           zFract="0.4990654"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61702"
                           xFract="0.27440501"
                           y3="4.47828"
                           yFract="0.75995503"
                           z3="4.2151"
                           zFract="0.76411017"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08003"
                           xFract="0.52267484"
                           y3="0.23939"
                           yFract="0.040624"
                           z3="5.41573"
                           zFract="0.98175948"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49435"
                           xFract="0.76268208"
                           y3="1.47078"
                           yFract="0.24958838"
                           z3="1.49869"
                           zFract="0.2716814"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06304"
                           xFract="0.51979168"
                           y3="0.02437"
                           yFract="0.00413554"
                           z3="2.82957"
                           zFract="0.51294233"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54553"
                           xFract="0.77136722"
                           y3="1.63884"
                           yFract="0.27810782"
                           z3="4.08822"
                           zFract="0.74110946"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83074"
                           xFract="0.48037084"
                           y3="2.7585"
                           yFract="0.46811186"
                           z3="0.06042"
                           zFract="0.01095289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2880"
                           xFract="0.7276649"
                           y3="4.30766"
                           yFract="0.73100117"
                           z3="1.30081"
                           zFract="0.23580986"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79803"
                           xFract="0.47482002"
                           y3="2.86644"
                           yFract="0.48642906"
                           z3="2.70694"
                           zFract="0.49071206"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31963"
                           xFract="0.73303245"
                           y3="4.25339"
                           yFract="0.72179166"
                           z3="4.15347"
                           zFract="0.75293793"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s13;s2s4s6s8s10s12s13s14;s1s3s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.674">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75228"
                           xFract="0.97615025"
                           y3="5.86489"
                           yFract="0.99525994"
                           z3="5.47465"
                           zFract="0.99244045"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41744"
                           xFract="0.24053669"
                           y3="1.33163"
                           yFract="0.22597491"
                           z3="1.37454"
                           zFract="0.24917558"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84873"
                           xFract="0.99251762"
                           y3="5.68787"
                           yFract="0.96522"
                           z3="2.74506"
                           zFract="0.49762242"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31909"
                           xFract="0.2238469"
                           y3="1.42611"
                           yFract="0.24200797"
                           z3="4.16935"
                           zFract="0.75581665"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09258"
                           xFract="0.01571064"
                           y3="3.05042"
                           yFract="0.51765009"
                           z3="0.00807"
                           zFract="0.00146292"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60645"
                           xFract="0.27261131"
                           y3="4.52919"
                           yFract="0.76859436"
                           z3="1.33844"
                           zFract="0.2426314"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0803"
                           xFract="0.01362675"
                           y3="3.2150"
                           yFract="0.54557898"
                           z3="2.75527"
                           zFract="0.49947328"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61502"
                           xFract="0.27406562"
                           y3="4.48092"
                           yFract="0.76040304"
                           z3="4.21708"
                           zFract="0.7644691"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08101"
                           xFract="0.52284115"
                           y3="0.23203"
                           yFract="0.03937502"
                           z3="5.40994"
                           zFract="0.98070987"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49293"
                           xFract="0.76244111"
                           y3="1.47301"
                           yFract="0.24996681"
                           z3="1.50103"
                           zFract="0.27210559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06115"
                           xFract="0.51947095"
                           y3="0.03212"
                           yFract="0.0054507"
                           z3="2.83376"
                           zFract="0.51370189"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54874"
                           xFract="0.77191195"
                           y3="1.63961"
                           yFract="0.27823849"
                           z3="4.08165"
                           zFract="0.73991846"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82353"
                           xFract="0.47914732"
                           y3="2.76608"
                           yFract="0.46939817"
                           z3="0.05251"
                           zFract="0.00951897"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28237"
                           xFract="0.7267095"
                           y3="4.29914"
                           yFract="0.72955534"
                           z3="1.29828"
                           zFract="0.23535123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79548"
                           xFract="0.47438729"
                           y3="2.8661"
                           yFract="0.48637136"
                           z3="2.71277"
                           zFract="0.49176891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32549"
                           xFract="0.73402688"
                           y3="4.24846"
                           yFract="0.72095505"
                           z3="4.15843"
                           zFract="0.75383708"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s4s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s6s13;s2s4s6s8s10s12s13s14;s1s3s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.675">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7516"
                           xFract="0.97603486"
                           y3="5.86723"
                           yFract="0.99565703"
                           z3="5.47882"
                           zFract="0.99319639"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42269"
                           xFract="0.24142761"
                           y3="1.33578"
                           yFract="0.22667916"
                           z3="1.37189"
                           zFract="0.24869519"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84819"
                           xFract="0.99242598"
                           y3="5.69373"
                           yFract="0.96621443"
                           z3="2.7490"
                           zFract="0.49833666"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31657"
                           xFract="0.22341926"
                           y3="1.41671"
                           yFract="0.24041281"
                           z3="4.16538"
                           zFract="0.75509697"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09001"
                           xFract="0.01527451"
                           y3="3.04856"
                           yFract="0.51733445"
                           z3="0.00748"
                           zFract="0.00135597"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61117"
                           xFract="0.27341228"
                           y3="4.53573"
                           yFract="0.76970418"
                           z3="1.3391"
                           zFract="0.24275105"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08718"
                           xFract="0.01479427"
                           y3="3.20624"
                           yFract="0.54409243"
                           z3="2.75715"
                           zFract="0.49981409"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61299"
                           xFract="0.27372113"
                           y3="4.48389"
                           yFract="0.76090704"
                           z3="4.21912"
                           zFract="0.76483891"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08205"
                           xFract="0.52301763"
                           y3="0.22364"
                           yFract="0.03795125"
                           z3="5.40448"
                           zFract="0.97972009"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49201"
                           xFract="0.76228499"
                           y3="1.47603"
                           yFract="0.2504793"
                           z3="1.50306"
                           zFract="0.27247359"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05898"
                           xFract="0.5191027"
                           y3="0.0402"
                           yFract="0.00682186"
                           z3="2.83787"
                           zFract="0.51444695"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55214"
                           xFract="0.77248893"
                           y3="1.6404"
                           yFract="0.27837255"
                           z3="4.07469"
                           zFract="0.73865675"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8166"
                           xFract="0.47797131"
                           y3="2.7741"
                           yFract="0.47075914"
                           z3="0.04414"
                           zFract="0.00800167"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27649"
                           xFract="0.72571168"
                           y3="4.2909"
                           yFract="0.72815703"
                           z3="1.29582"
                           zFract="0.23490528"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79303"
                           xFract="0.47397153"
                           y3="2.86561"
                           yFract="0.48628821"
                           z3="2.71905"
                           zFract="0.49290735"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33088"
                           xFract="0.73494155"
                           y3="4.24381"
                           yFract="0.72016595"
                           z3="4.16375"
                           zFract="0.75480148"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s6s13;s2s4s6s8s10s12s13s14;s1s3s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.676">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75091"
                           xFract="0.97591776"
                           y3="5.86903"
                           yFract="0.99596249"
                           z3="5.48333"
                           zFract="0.99401396"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42733"
                           xFract="0.24221501"
                           y3="1.33984"
                           yFract="0.22736813"
                           z3="1.36963"
                           zFract="0.2482855"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84734"
                           xFract="0.99228174"
                           y3="5.70025"
                           yFract="0.96732087"
                           z3="2.75325"
                           zFract="0.4991071"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3140"
                           xFract="0.22298314"
                           y3="1.40696"
                           yFract="0.23875826"
                           z3="4.16052"
                           zFract="0.75421595"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08745"
                           xFract="0.01484009"
                           y3="3.04643"
                           yFract="0.51697299"
                           z3="0.00746"
                           zFract="0.00135234"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61612"
                           xFract="0.27425229"
                           y3="4.54286"
                           yFract="0.77091413"
                           z3="1.33942"
                           zFract="0.24280905"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09465"
                           xFract="0.01606191"
                           y3="3.1961"
                           yFract="0.54237169"
                           z3="2.7586"
                           zFract="0.50007694"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6109"
                           xFract="0.27336646"
                           y3="4.48723"
                           yFract="0.76147383"
                           z3="4.22119"
                           zFract="0.76521416"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08322"
                           xFract="0.52321618"
                           y3="0.21429"
                           yFract="0.03636458"
                           z3="5.39937"
                           zFract="0.97879375"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49152"
                           xFract="0.76220184"
                           y3="1.47988"
                           yFract="0.25113263"
                           z3="1.50473"
                           zFract="0.27277633"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05657"
                           xFract="0.51869373"
                           y3="0.04857"
                           yFract="0.00824223"
                           z3="2.84189"
                           zFract="0.51517569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5557"
                           xFract="0.77309305"
                           y3="1.6412"
                           yFract="0.27850831"
                           z3="4.06741"
                           zFract="0.73733704"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80996"
                           xFract="0.47684451"
                           y3="2.78248"
                           yFract="0.47218121"
                           z3="0.0353"
                           zFract="0.00639916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27043"
                           xFract="0.72468331"
                           y3="4.28299"
                           yFract="0.72681472"
                           z3="1.29353"
                           zFract="0.23449015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79067"
                           xFract="0.47357104"
                           y3="2.86499"
                           yFract="0.48618299"
                           z3="2.72581"
                           zFract="0.4941328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33581"
                           xFract="0.73577816"
                           y3="4.23947"
                           yFract="0.71942946"
                           z3="4.16937"
                           zFract="0.75582027"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s6s13;s2s4s6s8s10s12s14;s1s3s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.677">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75019"
                           xFract="0.97579558"
                           y3="5.87028"
                           yFract="0.99617461"
                           z3="5.48823"
                           zFract="0.99490222"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43138"
                           xFract="0.24290228"
                           y3="1.34381"
                           yFract="0.22804183"
                           z3="1.36773"
                           zFract="0.24794107"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84614"
                           xFract="0.9920781"
                           y3="5.70733"
                           yFract="0.96852233"
                           z3="2.75773"
                           zFract="0.49991923"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31139"
                           xFract="0.22254022"
                           y3="1.39689"
                           yFract="0.2370494"
                           z3="4.1548"
                           zFract="0.75317903"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08497"
                           xFract="0.01441924"
                           y3="3.04399"
                           yFract="0.51655893"
                           z3="0.00803"
                           zFract="0.00145567"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62125"
                           xFract="0.27512284"
                           y3="4.55058"
                           yFract="0.7722242"
                           z3="1.33944"
                           zFract="0.24281268"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10271"
                           xFract="0.01742968"
                           y3="3.18467"
                           yFract="0.54043204"
                           z3="2.75957"
                           zFract="0.50025278"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60869"
                           xFract="0.27299143"
                           y3="4.49096"
                           yFract="0.7621068"
                           z3="4.22327"
                           zFract="0.76559122"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08455"
                           xFract="0.52344188"
                           y3="0.20408"
                           yFract="0.03463196"
                           z3="5.39467"
                           zFract="0.97794174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49143"
                           xFract="0.76218656"
                           y3="1.48456"
                           yFract="0.25192682"
                           z3="1.50598"
                           zFract="0.27300293"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05395"
                           xFract="0.51824912"
                           y3="0.05717"
                           yFract="0.00970163"
                           z3="2.8458"
                           zFract="0.51588449"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55939"
                           xFract="0.77371924"
                           y3="1.64198"
                           yFract="0.27864068"
                           z3="4.05988"
                           zFract="0.73597201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80361"
                           xFract="0.47576693"
                           y3="2.79111"
                           yFract="0.47364571"
                           z3="0.02598"
                           zFract="0.00470963"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26421"
                           xFract="0.72362779"
                           y3="4.27543"
                           yFract="0.7255318"
                           z3="1.29147"
                           zFract="0.23411671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78839"
                           xFract="0.47318413"
                           y3="2.86425"
                           yFract="0.48605742"
                           z3="2.73303"
                           zFract="0.49544163"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34029"
                           xFract="0.73653841"
                           y3="4.23549"
                           yFract="0.71875406"
                           z3="4.1752"
                           zFract="0.75687713"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s6s13;s2s4s6s8s10s12s14;s1s3s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.678">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74941"
                           xFract="0.97566322"
                           y3="5.87096"
                           yFract="0.99629001"
                           z3="5.49352"
                           zFract="0.99586119"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43485"
                           xFract="0.24349114"
                           y3="1.34766"
                           yFract="0.22869517"
                           z3="1.36618"
                           zFract="0.24766009"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84457"
                           xFract="0.99181168"
                           y3="5.71488"
                           yFract="0.96980355"
                           z3="2.76239"
                           zFract="0.50076399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30878"
                           xFract="0.22209731"
                           y3="1.38654"
                           yFract="0.23529303"
                           z3="4.1483"
                           zFract="0.75200072"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08264"
                           xFract="0.01402384"
                           y3="3.04122"
                           yFract="0.51608887"
                           z3="0.00923"
                           zFract="0.00167321"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62651"
                           xFract="0.27601545"
                           y3="4.55885"
                           yFract="0.7736276"
                           z3="1.33921"
                           zFract="0.24277099"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11139"
                           xFract="0.01890266"
                           y3="3.17207"
                           yFract="0.53829385"
                           z3="2.76001"
                           zFract="0.50033255"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60631"
                           xFract="0.27258755"
                           y3="4.49508"
                           yFract="0.76280596"
                           z3="4.22528"
                           zFract="0.76595559"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0861"
                           xFract="0.52370491"
                           y3="0.1931"
                           yFract="0.03276868"
                           z3="5.39042"
                           zFract="0.9771713"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4917"
                           xFract="0.76223238"
                           y3="1.4901"
                           yFract="0.25286695"
                           z3="1.50674"
                           zFract="0.2731407"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05116"
                           xFract="0.51777566"
                           y3="0.06594"
                           yFract="0.01118988"
                           z3="2.84957"
                           zFract="0.51656792"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56317"
                           xFract="0.7743607"
                           y3="1.64273"
                           yFract="0.27876795"
                           z3="4.05219"
                           zFract="0.73457797"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.79754"
                           xFract="0.47473686"
                           y3="2.79989"
                           yFract="0.47513566"
                           z3="0.01616"
                           zFract="0.00292947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25791"
                           xFract="0.72255869"
                           y3="4.26824"
                           yFract="0.72431167"
                           z3="1.28974"
                           zFract="0.2338031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78618"
                           xFract="0.4728091"
                           y3="2.86342"
                           yFract="0.48591657"
                           z3="2.74072"
                           zFract="0.49683567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34433"
                           xFract="0.73722399"
                           y3="4.2319"
                           yFract="0.71814485"
                           z3="4.18114"
                           zFract="0.75795393"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s6s13;s2s4s6s8s10s12s14;s1s3s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.679">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74855"
                           xFract="0.97551728"
                           y3="5.87107"
                           yFract="0.99630867"
                           z3="5.49925"
                           zFract="0.99689992"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43774"
                           xFract="0.24398156"
                           y3="1.35137"
                           yFract="0.22932475"
                           z3="1.36494"
                           zFract="0.2474353"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8426"
                           xFract="0.99147737"
                           y3="5.72276"
                           yFract="0.97114077"
                           z3="2.76716"
                           zFract="0.50162869"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30619"
                           xFract="0.22165779"
                           y3="1.37595"
                           yFract="0.23349592"
                           z3="4.1411"
                           zFract="0.75069551"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08053"
                           xFract="0.01366578"
                           y3="3.03812"
                           yFract="0.5155628"
                           z3="0.01108"
                           zFract="0.00200857"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63184"
                           xFract="0.27691994"
                           y3="4.56764"
                           yFract="0.77511925"
                           z3="1.33875"
                           zFract="0.2426876"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12067"
                           xFract="0.02047745"
                           y3="3.15844"
                           yFract="0.53598086"
                           z3="2.75989"
                           zFract="0.50031079"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60369"
                           xFract="0.27214294"
                           y3="4.49961"
                           yFract="0.76357469"
                           z3="4.2272"
                           zFract="0.76630365"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0879"
                           xFract="0.52401037"
                           y3="0.18148"
                           yFract="0.03079679"
                           z3="5.38669"
                           zFract="0.97649513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49227"
                           xFract="0.76232911"
                           y3="1.49649"
                           yFract="0.25395132"
                           z3="1.50695"
                           zFract="0.27317877"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04825"
                           xFract="0.51728184"
                           y3="0.07482"
                           yFract="0.0126968"
                           z3="2.85315"
                           zFract="0.5172169"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56701"
                           xFract="0.77501234"
                           y3="1.64342"
                           yFract="0.27888504"
                           z3="4.04443"
                           zFract="0.73317124"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.79176"
                           xFract="0.47375601"
                           y3="2.80869"
                           yFract="0.476629"
                           z3="0.00585"
                           zFract="0.00106048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25159"
                           xFract="0.7214862"
                           y3="4.26146"
                           yFract="0.72316112"
                           z3="1.28843"
                           zFract="0.23356563"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78405"
                           xFract="0.47244764"
                           y3="2.86251"
                           yFract="0.48576214"
                           z3="2.74886"
                           zFract="0.49831128"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34796"
                           xFract="0.73783999"
                           y3="4.22876"
                           yFract="0.717612"
                           z3="4.18708"
                           zFract="0.75903073"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s10s11;s2s6s10;s3s6s13;s2s4s6s7s8s10s12s14;s1s3s12s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.680">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74758"
                           xFract="0.97535267"
                           y3="5.87061"
                           yFract="0.99623061"
                           z3="5.50542"
                           zFract="0.99801841"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44007"
                           xFract="0.24437696"
                           y3="1.35492"
                           yFract="0.22992718"
                           z3="1.36398"
                           zFract="0.24726127"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.84017"
                           xFract="0.99106501"
                           y3="5.73084"
                           yFract="0.97251193"
                           z3="2.77196"
                           zFract="0.50249883"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30367"
                           xFract="0.22123016"
                           y3="1.36517"
                           yFract="0.23166658"
                           z3="4.13332"
                           zFract="0.74928515"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07871"
                           xFract="0.01335693"
                           y3="3.03466"
                           yFract="0.51497565"
                           z3="0.01358"
                           zFract="0.00246177"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63716"
                           xFract="0.27782273"
                           y3="4.5769"
                           yFract="0.77669065"
                           z3="1.33814"
                           zFract="0.24257702"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13053"
                           xFract="0.02215068"
                           y3="3.14393"
                           yFract="0.53351855"
                           z3="2.75917"
                           zFract="0.50018027"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60076"
                           xFract="0.27164573"
                           y3="4.50455"
                           yFract="0.764413"
                           z3="4.22895"
                           zFract="0.76662089"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09001"
                           xFract="0.52436843"
                           y3="0.16936"
                           yFract="0.02874005"
                           z3="5.38352"
                           zFract="0.97592047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49308"
                           xFract="0.76246656"
                           y3="1.50372"
                           yFract="0.25517823"
                           z3="1.50653"
                           zFract="0.27310263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04527"
                           xFract="0.51677614"
                           y3="0.08374"
                           yFract="0.01421051"
                           z3="2.85651"
                           zFract="0.51782599"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57084"
                           xFract="0.77566228"
                           y3="1.64405"
                           yFract="0.27899195"
                           z3="4.03671"
                           zFract="0.73177177"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78624"
                           xFract="0.47281928"
                           y3="2.81736"
                           yFract="0.47810028"
                           z3="5.51143"
                           zFract="0.9991079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2453"
                           xFract="0.7204188"
                           y3="4.25512"
                           yFract="0.72208524"
                           z3="1.28761"
                           zFract="0.23341698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7820"
                           xFract="0.47209976"
                           y3="2.86155"
                           yFract="0.48559923"
                           z3="2.75742"
                           zFract="0.49986303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35118"
                           xFract="0.73838642"
                           y3="4.2261"
                           yFract="0.7171606"
                           z3="4.19291"
                           zFract="0.76008758"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s3s6;s2s4s6s7s8s10s12s14;s1s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.681">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74649"
                           xFract="0.9751677"
                           y3="5.86958"
                           yFract="0.99605582"
                           z3="5.51204"
                           zFract="0.99921848"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44187"
                           xFract="0.24468242"
                           y3="1.35829"
                           yFract="0.23049906"
                           z3="1.36326"
                           zFract="0.24713075"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.83728"
                           xFract="0.99057458"
                           y3="5.73898"
                           yFract="0.97389327"
                           z3="2.7767"
                           zFract="0.5033581"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30125"
                           xFract="0.22081949"
                           y3="1.35427"
                           yFract="0.22981687"
                           z3="4.12507"
                           zFract="0.7477896"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07726"
                           xFract="0.01311087"
                           y3="3.03085"
                           yFract="0.5143291"
                           z3="0.01675"
                           zFract="0.00303643"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64241"
                           xFract="0.27871365"
                           y3="4.58657"
                           yFract="0.77833163"
                           z3="1.33741"
                           zFract="0.24244468"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14093"
                           xFract="0.02391554"
                           y3="3.12872"
                           yFract="0.53093744"
                           z3="2.75782"
                           zFract="0.49993554"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59745"
                           xFract="0.27108403"
                           y3="4.5099"
                           yFract="0.76532088"
                           z3="4.23048"
                           zFract="0.76689825"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09246"
                           xFract="0.52478419"
                           y3="0.15689"
                           yFract="0.02662391"
                           z3="5.38098"
                           zFract="0.97546002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49408"
                           xFract="0.76263626"
                           y3="1.51179"
                           yFract="0.2565477"
                           z3="1.50543"
                           zFract="0.27290322"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04229"
                           xFract="0.51627044"
                           y3="0.09263"
                           yFract="0.01571912"
                           z3="2.85959"
                           zFract="0.51838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57463"
                           xFract="0.77630543"
                           y3="1.64458"
                           yFract="0.27908189"
                           z3="4.02916"
                           zFract="0.73040311"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7810"
                           xFract="0.47193006"
                           y3="2.82578"
                           yFract="0.47952914"
                           z3="5.50023"
                           zFract="0.99707758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23912"
                           xFract="0.71937007"
                           y3="4.24926"
                           yFract="0.7210908"
                           z3="1.28739"
                           zFract="0.2333771"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.78001"
                           xFract="0.47176206"
                           y3="2.86058"
                           yFract="0.48543463"
                           z3="2.76637"
                           zFract="0.50148548"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35406"
                           xFract="0.73887515"
                           y3="4.22393"
                           yFract="0.71679236"
                           z3="4.19849"
                           zFract="0.76109912"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s9s12;s3s6;s2s4s6s7s8s10s12s14;s1s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.682">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74526"
                           xFract="0.97495897"
                           y3="5.8680"
                           yFract="0.9957877"
                           z3="0.00276"
                           zFract="0.00050033"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44318"
                           xFract="0.24490472"
                           y3="1.36144"
                           yFract="0.23103361"
                           z3="1.36274"
                           zFract="0.24703649"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.83386"
                           xFract="0.98999421"
                           y3="5.74703"
                           yFract="0.97525934"
                           z3="2.78128"
                           zFract="0.50418836"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29897"
                           xFract="0.22043257"
                           y3="1.34331"
                           yFract="0.22795698"
                           z3="4.11651"
                           zFract="0.74623785"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07623"
                           xFract="0.01293608"
                           y3="3.02668"
                           yFract="0.51362146"
                           z3="0.02057"
                           zFract="0.00372891"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64752"
                           xFract="0.2795808"
                           y3="4.59658"
                           yFract="0.7800303"
                           z3="1.33663"
                           zFract="0.24230329"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15184"
                           xFract="0.02576694"
                           y3="3.11301"
                           yFract="0.52827148"
                           z3="2.75583"
                           zFract="0.4995748"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59367"
                           xFract="0.27044257"
                           y3="4.51564"
                           yFract="0.76629495"
                           z3="4.23172"
                           zFract="0.76712303"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09528"
                           xFract="0.52526274"
                           y3="0.14423"
                           yFract="0.02447554"
                           z3="5.3791"
                           zFract="0.97511922"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4952"
                           xFract="0.76282632"
                           y3="1.52065"
                           yFract="0.25805122"
                           z3="1.5036"
                           zFract="0.27257148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03937"
                           xFract="0.51577493"
                           y3="0.10141"
                           yFract="0.01720907"
                           z3="2.86233"
                           zFract="0.51888104"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57832"
                           xFract="0.77693162"
                           y3="1.64501"
                           yFract="0.27915486"
                           z3="4.0219"
                           zFract="0.72908702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77602"
                           xFract="0.47108496"
                           y3="2.83378"
                           yFract="0.48088672"
                           z3="5.48864"
                           zFract="0.99497655"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23312"
                           xFract="0.71835188"
                           y3="4.2439"
                           yFract="0.72018122"
                           z3="1.28784"
                           zFract="0.23345867"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77809"
                           xFract="0.47143624"
                           y3="2.85963"
                           yFract="0.48527341"
                           z3="2.77565"
                           zFract="0.50316775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35664"
                           xFract="0.73931297"
                           y3="4.22228"
                           yFract="0.71651235"
                           z3="4.20371"
                           zFract="0.7620454"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6;s2s4s6s7s8s10s12s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.683">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74387"
                           xFract="0.97472309"
                           y3="5.86588"
                           yFract="0.99542794"
                           z3="0.01027"
                           zFract="0.00186174"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44402"
                           xFract="0.24504727"
                           y3="1.36435"
                           yFract="0.23152743"
                           z3="1.36237"
                           zFract="0.24696941"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82989"
                           xFract="0.98932051"
                           y3="5.75482"
                           yFract="0.97658128"
                           z3="2.78559"
                           zFract="0.50496967"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29688"
                           xFract="0.22007791"
                           y3="1.33238"
                           yFract="0.22610218"
                           z3="4.10781"
                           zFract="0.74466072"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07569"
                           xFract="0.01284444"
                           y3="3.02217"
                           yFract="0.51285612"
                           z3="0.02502"
                           zFract="0.00453561"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65243"
                           xFract="0.28041402"
                           y3="4.60683"
                           yFract="0.78176971"
                           z3="1.33585"
                           zFract="0.24216189"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16321"
                           xFract="0.02769641"
                           y3="3.09699"
                           yFract="0.52555292"
                           z3="2.75317"
                           zFract="0.4990926"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58937"
                           xFract="0.26971287"
                           y3="4.52177"
                           yFract="0.7673352"
                           z3="4.23261"
                           zFract="0.76728437"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09852"
                           xFract="0.52581256"
                           y3="0.13157"
                           yFract="0.02232716"
                           z3="5.37794"
                           zFract="0.97490894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49637"
                           xFract="0.76302487"
                           y3="1.53026"
                           yFract="0.25968202"
                           z3="1.50099"
                           zFract="0.27209834"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.0366"
                           xFract="0.51530486"
                           y3="0.11002"
                           yFract="0.01867017"
                           z3="2.86466"
                           zFract="0.51930342"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58187"
                           xFract="0.77753405"
                           y3="1.64533"
                           yFract="0.27920916"
                           z3="4.01507"
                           zFract="0.72784888"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77129"
                           xFract="0.47028229"
                           y3="2.84124"
                           yFract="0.48215267"
                           z3="5.47672"
                           zFract="0.9928157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22737"
                           xFract="0.71737612"
                           y3="4.23907"
                           yFract="0.71936158"
                           z3="1.28904"
                           zFract="0.23367621"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77624"
                           xFract="0.4711223"
                           y3="2.85873"
                           yFract="0.48512068"
                           z3="2.78523"
                           zFract="0.50490441"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35897"
                           xFract="0.73970837"
                           y3="4.22116"
                           yFract="0.71632229"
                           z3="4.20845"
                           zFract="0.76290466"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6;s2s4s6s7s8s10s12s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.684">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74231"
                           xFract="0.97445836"
                           y3="5.86326"
                           yFract="0.99498333"
                           z3="0.01821"
                           zFract="0.0033011"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44446"
                           xFract="0.24512193"
                           y3="1.36699"
                           yFract="0.23197543"
                           z3="1.3621"
                           zFract="0.24692047"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82533"
                           xFract="0.98854669"
                           y3="5.76221"
                           yFract="0.97783535"
                           z3="2.78952"
                           zFract="0.5056821"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29501"
                           xFract="0.21976057"
                           y3="1.32158"
                           yFract="0.22426945"
                           z3="4.09916"
                           zFract="0.74309266"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0757"
                           xFract="0.01284614"
                           y3="3.01736"
                           yFract="0.51203987"
                           z3="0.03007"
                           zFract="0.00545107"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65706"
                           xFract="0.28119972"
                           y3="4.61723"
                           yFract="0.78353457"
                           z3="1.33513"
                           zFract="0.24203137"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17497"
                           xFract="0.02969205"
                           y3="3.08088"
                           yFract="0.52281909"
                           z3="2.74986"
                           zFract="0.49849256"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58446"
                           xFract="0.26887965"
                           y3="4.52826"
                           yFract="0.76843654"
                           z3="4.23309"
                           zFract="0.76737139"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10218"
                           xFract="0.52643366"
                           y3="0.11909"
                           yFract="0.02020933"
                           z3="5.37753"
                           zFract="0.97483461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49753"
                           xFract="0.76322172"
                           y3="1.54056"
                           yFract="0.26142991"
                           z3="1.49759"
                           zFract="0.27148199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03404"
                           xFract="0.51487044"
                           y3="0.11838"
                           yFract="0.02008885"
                           z3="2.86653"
                           zFract="0.51964241"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58522"
                           xFract="0.77810254"
                           y3="1.64552"
                           yFract="0.27924141"
                           z3="4.0088"
                           zFract="0.72671226"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76678"
                           xFract="0.46951696"
                           y3="2.84801"
                           yFract="0.48330152"
                           z3="5.46457"
                           zFract="0.99061316"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22192"
                           xFract="0.71645126"
                           y3="4.23476"
                           yFract="0.71863018"
                           z3="1.29106"
                           zFract="0.23404239"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77447"
                           xFract="0.47082193"
                           y3="2.85791"
                           yFract="0.48498153"
                           z3="2.79502"
                           zFract="0.50667913"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36113"
                           xFract="0.74007492"
                           y3="4.22058"
                           yFract="0.71622387"
                           z3="4.21259"
                           zFract="0.76365516"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.685">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74058"
                           xFract="0.97416478"
                           y3="5.86016"
                           yFract="0.99445727"
                           z3="0.02655"
                           zFract="0.00481296"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44455"
                           xFract="0.24513721"
                           y3="1.36932"
                           yFract="0.23237083"
                           z3="1.36187"
                           zFract="0.24687877"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82015"
                           xFract="0.98766765"
                           y3="5.76903"
                           yFract="0.97899269"
                           z3="2.79294"
                           zFract="0.50630207"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29343"
                           xFract="0.21949245"
                           y3="1.31099"
                           yFract="0.22247234"
                           z3="4.09075"
                           zFract="0.7415681"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07627"
                           xFract="0.01294286"
                           y3="3.01228"
                           yFract="0.51117781"
                           z3="0.03564"
                           zFract="0.00646079"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66134"
                           xFract="0.28192603"
                           y3="4.62768"
                           yFract="0.78530791"
                           z3="1.33454"
                           zFract="0.24192441"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18705"
                           xFract="0.03174201"
                           y3="3.06489"
                           yFract="0.52010562"
                           z3="2.74589"
                           zFract="0.49777288"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57889"
                           xFract="0.26793443"
                           y3="4.53508"
                           yFract="0.76959388"
                           z3="4.23309"
                           zFract="0.76737139"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10629"
                           xFract="0.52713111"
                           y3="0.10697"
                           yFract="0.01815259"
                           z3="5.37788"
                           zFract="0.97489806"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49859"
                           xFract="0.7634016"
                           y3="1.55149"
                           yFract="0.26328471"
                           z3="1.49336"
                           zFract="0.27071518"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03179"
                           xFract="0.51448861"
                           y3="0.1264"
                           yFract="0.02144982"
                           z3="2.86789"
                           zFract="0.51988895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58833"
                           xFract="0.7786303"
                           y3="1.6456"
                           yFract="0.27925498"
                           z3="4.00322"
                           zFract="0.72570072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7625"
                           xFract="0.46879065"
                           y3="2.8540"
                           yFract="0.48431801"
                           z3="5.45226"
                           zFract="0.98838161"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21684"
                           xFract="0.7155892"
                           y3="4.23097"
                           yFract="0.71798703"
                           z3="1.29395"
                           zFract="0.23456629"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77279"
                           xFract="0.47053684"
                           y3="2.85722"
                           yFract="0.48486444"
                           z3="2.80496"
                           zFract="0.50848105"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3632"
                           xFract="0.74042619"
                           y3="4.22051"
                           yFract="0.71621199"
                           z3="4.21602"
                           zFract="0.76427695"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.686">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73867"
                           xFract="0.97384066"
                           y3="5.85662"
                           yFract="0.99385654"
                           z3="0.03525"
                           zFract="0.00639009"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44437"
                           xFract="0.24510666"
                           y3="1.37131"
                           yFract="0.23270853"
                           z3="1.36164"
                           zFract="0.24683708"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.81429"
                           xFract="0.98667322"
                           y3="5.77514"
                           yFract="0.98002955"
                           z3="2.79575"
                           zFract="0.50681147"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29215"
                           xFract="0.21927523"
                           y3="1.30068"
                           yFract="0.22072276"
                           z3="4.08278"
                           zFract="0.7401233"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07746"
                           xFract="0.0131448"
                           y3="3.00699"
                           yFract="0.51028011"
                           z3="0.04168"
                           zFract="0.00755572"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66521"
                           xFract="0.28258276"
                           y3="4.63806"
                           yFract="0.78706938"
                           z3="1.33412"
                           zFract="0.24184827"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19936"
                           xFract="0.03383099"
                           y3="3.04925"
                           yFract="0.51745154"
                           z3="2.74131"
                           zFract="0.49694262"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5726"
                           xFract="0.26686703"
                           y3="4.54218"
                           yFract="0.77079873"
                           z3="4.23258"
                           zFract="0.76727893"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11085"
                           xFract="0.52790494"
                           y3="0.09539"
                           yFract="0.01618749"
                           z3="5.37901"
                           zFract="0.9751029"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49948"
                           xFract="0.76355263"
                           y3="1.56296"
                           yFract="0.26523114"
                           z3="1.48833"
                           zFract="0.26980335"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02994"
                           xFract="0.51417467"
                           y3="0.13402"
                           yFract="0.02274292"
                           z3="2.86866"
                           zFract="0.52002854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59116"
                           xFract="0.77911054"
                           y3="1.64556"
                           yFract="0.27924819"
                           z3="3.99846"
                           zFract="0.72483783"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.75841"
                           xFract="0.46809658"
                           y3="2.8591"
                           yFract="0.48518347"
                           z3="5.4399"
                           zFract="0.986141"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21219"
                           xFract="0.7148001"
                           y3="4.22769"
                           yFract="0.71743042"
                           z3="1.29775"
                           zFract="0.23525515"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77119"
                           xFract="0.47026532"
                           y3="2.85667"
                           yFract="0.48477111"
                           z3="2.81495"
                           zFract="0.51029203"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36525"
                           xFract="0.74077407"
                           y3="4.22095"
                           yFract="0.71628666"
                           z3="4.21865"
                           zFract="0.76475371"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.687">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73658"
                           xFract="0.97348599"
                           y3="5.85268"
                           yFract="0.99318793"
                           z3="0.04427"
                           zFract="0.00802523"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44397"
                           xFract="0.24503878"
                           y3="1.37292"
                           yFract="0.23298174"
                           z3="1.36135"
                           zFract="0.24678451"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80774"
                           xFract="0.9855617"
                           y3="5.78043"
                           yFract="0.98092725"
                           z3="2.79783"
                           zFract="0.50718853"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29121"
                           xFract="0.21911572"
                           y3="1.29074"
                           yFract="0.21903596"
                           z3="4.07544"
                           zFract="0.73879271"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07927"
                           xFract="0.01345196"
                           y3="3.00155"
                           yFract="0.50935695"
                           z3="0.04811"
                           zFract="0.00872134"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66861"
                           xFract="0.28315973"
                           y3="4.64826"
                           yFract="0.7888003"
                           z3="1.33392"
                           zFract="0.24181202"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21182"
                           xFract="0.03594542"
                           y3="3.03415"
                           yFract="0.5148891"
                           z3="2.73613"
                           zFract="0.4960036"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56557"
                           xFract="0.26567405"
                           y3="4.54953"
                           yFract="0.77204601"
                           z3="4.23152"
                           zFract="0.76708678"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11586"
                           xFract="0.52875512"
                           y3="0.0845"
                           yFract="0.01433948"
                           z3="5.38091"
                           zFract="0.97544734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50012"
                           xFract="0.76366124"
                           y3="1.57491"
                           yFract="0.26725903"
                           z3="1.48248"
                           zFract="0.26874286"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02855"
                           xFract="0.51393879"
                           y3="0.14117"
                           yFract="0.02395626"
                           z3="2.86881"
                           zFract="0.52005573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59368"
                           xFract="0.77953818"
                           y3="1.64543"
                           yFract="0.27922613"
                           z3="3.99462"
                           zFract="0.72414172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.75452"
                           xFract="0.46743646"
                           y3="2.86325"
                           yFract="0.48588772"
                           z3="5.42759"
                           zFract="0.98390945"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20802"
                           xFract="0.71409246"
                           y3="4.22491"
                           yFract="0.71695866"
                           z3="1.30249"
                           zFract="0.23611441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7697"
                           xFract="0.47001247"
                           y3="2.8563"
                           yFract="0.48470832"
                           z3="2.82492"
                           zFract="0.51209938"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36736"
                           xFract="0.74113214"
                           y3="4.22186"
                           yFract="0.71644108"
                           z3="4.22042"
                           zFract="0.76507458"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.688">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7343"
                           xFract="0.97309908"
                           y3="5.84839"
                           yFract="0.99245992"
                           z3="0.05356"
                           zFract="0.00970932"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44344"
                           xFract="0.24494884"
                           y3="1.37411"
                           yFract="0.23318368"
                           z3="1.36094"
                           zFract="0.24671018"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80046"
                           xFract="0.9843263"
                           y3="5.78477"
                           yFract="0.98166374"
                           z3="2.7991"
                           zFract="0.50741875"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29063"
                           xFract="0.21901729"
                           y3="1.28122"
                           yFract="0.21742044"
                           z3="4.06893"
                           zFract="0.73761258"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08171"
                           xFract="0.01386602"
                           y3="2.99605"
                           yFract="0.50842361"
                           z3="0.05483"
                           zFract="0.00993954"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67151"
                           xFract="0.28365186"
                           y3="4.65817"
                           yFract="0.790482"
                           z3="1.33399"
                           zFract="0.24182471"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22433"
                           xFract="0.03806835"
                           y3="3.01979"
                           yFract="0.51245224"
                           z3="2.73042"
                           zFract="0.49496849"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55776"
                           xFract="0.26434871"
                           y3="4.55707"
                           yFract="0.77332554"
                           z3="4.22988"
                           zFract="0.76678948"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12131"
                           xFract="0.52967998"
                           y3="0.07443"
                           yFract="0.01263062"
                           z3="5.38356"
                           zFract="0.97592773"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50044"
                           xFract="0.76371554"
                           y3="1.58724"
                           yFract="0.26935141"
                           z3="1.47587"
                           zFract="0.26754461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02772"
                           xFract="0.51379794"
                           y3="0.14779"
                           yFract="0.02507966"
                           z3="2.86831"
                           zFract="0.51996509"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59587"
                           xFract="0.77990982"
                           y3="1.64523"
                           yFract="0.27919219"
                           z3="3.9918"
                           zFract="0.72363051"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.75081"
                           xFract="0.46680688"
                           y3="2.8664"
                           yFract="0.48642227"
                           z3="5.41543"
                           zFract="0.9817051"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20437"
                           xFract="0.71347306"
                           y3="4.22259"
                           yFract="0.71656496"
                           z3="1.30817"
                           zFract="0.23714408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76831"
                           xFract="0.46977659"
                           y3="2.85614"
                           yFract="0.48468117"
                           z3="2.83477"
                           zFract="0.51388498"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36962"
                           xFract="0.74151565"
                           y3="4.2232"
                           yFract="0.71666848"
                           z3="4.22125"
                           zFract="0.76522504"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.689">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73184"
                           xFract="0.97268162"
                           y3="5.84378"
                           yFract="0.99167762"
                           z3="0.0631"
                           zFract="0.01143872"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44287"
                           xFract="0.24485211"
                           y3="1.37484"
                           yFract="0.23330756"
                           z3="1.36037"
                           zFract="0.24660685"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.79241"
                           xFract="0.98296023"
                           y3="5.78811"
                           yFract="0.98223053"
                           z3="2.79944"
                           zFract="0.50748039"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29042"
                           xFract="0.21898166"
                           y3="1.27217"
                           yFract="0.21588467"
                           z3="4.06341"
                           zFract="0.73661192"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0848"
                           xFract="0.01439039"
                           y3="2.99056"
                           yFract="0.50749197"
                           z3="0.06175"
                           zFract="0.01119399"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67385"
                           xFract="0.28404895"
                           y3="4.66767"
                           yFract="0.79209413"
                           z3="1.33437"
                           zFract="0.24189359"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23679"
                           xFract="0.04018278"
                           y3="3.00632"
                           yFract="0.51016641"
                           z3="2.72421"
                           zFract="0.49384275"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54916"
                           xFract="0.26288931"
                           y3="4.56477"
                           yFract="0.77463221"
                           z3="4.22765"
                           zFract="0.76638523"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12718"
                           xFract="0.5306761"
                           y3="0.06531"
                           yFract="0.01108297"
                           z3="5.38693"
                           zFract="0.97653864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50035"
                           xFract="0.76370027"
                           y3="1.59987"
                           yFract="0.27149469"
                           z3="1.46852"
                           zFract="0.26621221"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02753"
                           xFract="0.5137657"
                           y3="0.15384"
                           yFract="0.02610634"
                           z3="2.86713"
                           zFract="0.51975118"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59771"
                           xFract="0.78022206"
                           y3="1.64499"
                           yFract="0.27915147"
                           z3="3.99006"
                           zFract="0.72331509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74726"
                           xFract="0.46620445"
                           y3="2.86853"
                           yFract="0.48678372"
                           z3="5.40351"
                           zFract="0.97954425"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20126"
                           xFract="0.7129453"
                           y3="4.2207"
                           yFract="0.71624423"
                           z3="1.31479"
                           zFract="0.23834415"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76705"
                           xFract="0.46956277"
                           y3="2.8562"
                           yFract="0.48469135"
                           z3="2.84445"
                           zFract="0.51563977"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37209"
                           xFract="0.74193481"
                           y3="4.22492"
                           yFract="0.71696036"
                           z3="4.22112"
                           zFract="0.76520147"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.690">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72918"
                           xFract="0.97223023"
                           y3="5.83892"
                           yFract="0.99085288"
                           z3="0.07281"
                           zFract="0.01319894"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44234"
                           xFract="0.24476217"
                           y3="1.37505"
                           yFract="0.2333432"
                           z3="1.35959"
                           zFract="0.24646546"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78359"
                           xFract="0.98146349"
                           y3="5.79037"
                           yFract="0.98261405"
                           z3="2.79879"
                           zFract="0.50736256"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29059"
                           xFract="0.21901051"
                           y3="1.26363"
                           yFract="0.21443545"
                           z3="4.05901"
                           zFract="0.73581429"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08853"
                           xFract="0.01502336"
                           y3="2.98517"
                           yFract="0.5065773"
                           z3="0.06877"
                           zFract="0.01246657"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6756"
                           xFract="0.28434592"
                           y3="4.67666"
                           yFract="0.79361972"
                           z3="1.33508"
                           zFract="0.2420223"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2491"
                           xFract="0.04227176"
                           y3="2.99391"
                           yFract="0.50806046"
                           z3="2.71758"
                           zFract="0.49264087"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53979"
                           xFract="0.26129924"
                           y3="4.57256"
                           yFract="0.77595416"
                           z3="4.22484"
                           zFract="0.76587583"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.13345"
                           xFract="0.53174011"
                           y3="0.05725"
                           yFract="0.00971521"
                           z3="5.39098"
                           zFract="0.97727282"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49978"
                           xFract="0.76360354"
                           y3="1.61271"
                           yFract="0.27367362"
                           z3="1.46048"
                           zFract="0.26475472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02804"
                           xFract="0.51385225"
                           y3="0.15926"
                           yFract="0.0270261"
                           z3="2.86525"
                           zFract="0.51941037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59922"
                           xFract="0.78047831"
                           y3="1.64475"
                           yFract="0.27911074"
                           z3="3.98948"
                           zFract="0.72320995"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74388"
                           xFract="0.46563087"
                           y3="2.86966"
                           yFract="0.48697548"
                           z3="5.39194"
                           zFract="0.97744685"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19873"
                           xFract="0.71251597"
                           y3="4.2192"
                           yFract="0.71598968"
                           z3="1.32235"
                           zFract="0.23971462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76593"
                           xFract="0.46937271"
                           y3="2.8565"
                           yFract="0.48474226"
                           z3="2.85384"
                           zFract="0.51734198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37484"
                           xFract="0.74240148"
                           y3="4.22698"
                           yFract="0.71730993"
                           z3="4.2200"
                           zFract="0.76499844"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.691">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72633"
                           xFract="0.97174659"
                           y3="5.83384"
                           yFract="0.98999082"
                           z3="0.08267"
                           zFract="0.01498636"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44193"
                           xFract="0.2446926"
                           y3="1.37469"
                           yFract="0.23328211"
                           z3="1.35857"
                           zFract="0.24628055"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77398"
                           xFract="0.9798327"
                           y3="5.79154"
                           yFract="0.98281259"
                           z3="2.79709"
                           zFract="0.50705438"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2911"
                           xFract="0.21909705"
                           y3="1.25562"
                           yFract="0.21307617"
                           z3="4.05587"
                           zFract="0.73524508"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0929"
                           xFract="0.01576494"
                           y3="2.9800"
                           yFract="0.50569996"
                           z3="0.07577"
                           zFract="0.01373553"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67675"
                           xFract="0.28454107"
                           y3="4.68503"
                           yFract="0.79504009"
                           z3="1.33614"
                           zFract="0.24221446"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.26113"
                           xFract="0.04431323"
                           y3="2.9827"
                           yFract="0.50615814"
                           z3="2.71059"
                           zFract="0.49137373"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52968"
                           xFract="0.25958359"
                           y3="4.5804"
                           yFract="0.77728459"
                           z3="4.22147"
                           zFract="0.76526492"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14009"
                           xFract="0.53286691"
                           y3="0.05031"
                           yFract="0.0085375"
                           z3="5.39566"
                           zFract="0.9781212"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49866"
                           xFract="0.76341348"
                           y3="1.62567"
                           yFract="0.2758729"
                           z3="1.45182"
                           zFract="0.26318484"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02931"
                           xFract="0.51406776"
                           y3="0.16402"
                           yFract="0.02783386"
                           z3="2.86267"
                           zFract="0.51894267"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6004"
                           xFract="0.78067855"
                           y3="1.64454"
                           yFract="0.2790751"
                           z3="3.99007"
                           zFract="0.7233169"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74066"
                           xFract="0.46508444"
                           y3="2.8698"
                           yFract="0.48699924"
                           z3="5.38081"
                           zFract="0.97542921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19678"
                           xFract="0.71218506"
                           y3="4.21806"
                           yFract="0.71579623"
                           z3="1.33082"
                           zFract="0.24125005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76496"
                           xFract="0.4692081"
                           y3="2.85705"
                           yFract="0.48483559"
                           z3="2.86289"
                           zFract="0.51898256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37793"
                           xFract="0.74292584"
                           y3="4.22931"
                           yFract="0.71770533"
                           z3="4.21789"
                           zFract="0.76461594"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.692">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7233"
                           xFract="0.9712324"
                           y3="5.8286"
                           yFract="0.9891016"
                           z3="0.09263"
                           zFract="0.0167919"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44172"
                           xFract="0.24465696"
                           y3="1.37371"
                           yFract="0.2331158"
                           z3="1.35726"
                           zFract="0.24604308"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76359"
                           xFract="0.97806953"
                           y3="5.79161"
                           yFract="0.98282447"
                           z3="2.79427"
                           zFract="0.50654317"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29195"
                           xFract="0.2192413"
                           y3="1.24815"
                           yFract="0.21180852"
                           z3="4.05406"
                           zFract="0.73491696"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0979"
                           xFract="0.01661343"
                           y3="2.97514"
                           yFract="0.50487522"
                           z3="0.08266"
                           zFract="0.01498454"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67728"
                           xFract="0.28463101"
                           y3="4.69268"
                           yFract="0.79633828"
                           z3="1.33757"
                           zFract="0.24247369"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.27277"
                           xFract="0.04628852"
                           y3="2.9728"
                           yFract="0.50447813"
                           z3="2.70333"
                           zFract="0.49005764"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51888"
                           xFract="0.25775086"
                           y3="4.58824"
                           yFract="0.77861502"
                           z3="4.21755"
                           zFract="0.76455431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14704"
                           xFract="0.53404631"
                           y3="0.04458"
                           yFract="0.00756514"
                           z3="5.40091"
                           zFract="0.97907292"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49692"
                           xFract="0.7631182"
                           y3="1.63866"
                           yFract="0.27807728"
                           z3="1.44262"
                           zFract="0.26151707"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03141"
                           xFract="0.51442413"
                           y3="0.1681"
                           yFract="0.02852623"
                           z3="2.8594"
                           zFract="0.51834989"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60126"
                           xFract="0.78082449"
                           y3="1.64439"
                           yFract="0.27904965"
                           z3="3.99187"
                           zFract="0.7236432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7376"
                           xFract="0.46456517"
                           y3="2.8690"
                           yFract="0.48686348"
                           z3="5.37023"
                           zFract="0.97351127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19541"
                           xFract="0.71195257"
                           y3="4.21722"
                           yFract="0.71565368"
                           z3="1.34015"
                           zFract="0.24294139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76414"
                           xFract="0.46906895"
                           y3="2.85786"
                           yFract="0.48497305"
                           z3="2.87151"
                           zFract="0.52054518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3814"
                           xFract="0.74351469"
                           y3="4.23185"
                           yFract="0.71813636"
                           z3="4.2148"
                           zFract="0.76405579"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.693">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72007"
                           xFract="0.97068428"
                           y3="5.82323"
                           yFract="0.98819032"
                           z3="0.10264"
                           zFract="0.0186065"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44181"
                           xFract="0.24467223"
                           y3="1.37205"
                           yFract="0.2328341"
                           z3="1.35565"
                           zFract="0.24575122"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75245"
                           xFract="0.9761791"
                           y3="5.79062"
                           yFract="0.98265647"
                           z3="2.79031"
                           zFract="0.50582531"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29309"
                           xFract="0.21943475"
                           y3="1.24123"
                           yFract="0.21063421"
                           z3="4.05363"
                           zFract="0.73483901"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10351"
                           xFract="0.01756544"
                           y3="2.9707"
                           yFract="0.50412177"
                           z3="0.08932"
                           zFract="0.01619186"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67719"
                           xFract="0.28461574"
                           y3="4.69954"
                           yFract="0.79750241"
                           z3="1.33937"
                           zFract="0.24279999"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.28392"
                           xFract="0.04818065"
                           y3="2.9643"
                           yFract="0.5030357"
                           z3="2.69587"
                           zFract="0.48870529"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50744"
                           xFract="0.25580951"
                           y3="4.59603"
                           yFract="0.77993697"
                           z3="4.21311"
                           zFract="0.76374943"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.15426"
                           xFract="0.53527153"
                           y3="0.04006"
                           yFract="0.0067981"
                           z3="5.40667"
                           zFract="0.98011709"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49451"
                           xFract="0.76270923"
                           y3="1.65158"
                           yFract="0.28026978"
                           z3="1.43295"
                           zFract="0.2597641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03436"
                           xFract="0.51492474"
                           y3="0.17147"
                           yFract="0.02909811"
                           z3="2.85545"
                           zFract="0.51763384"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60184"
                           xFract="0.78092292"
                           y3="1.64433"
                           yFract="0.27903947"
                           z3="3.99488"
                           zFract="0.72418885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7347"
                           xFract="0.46407304"
                           y3="2.86732"
                           yFract="0.48657839"
                           z3="5.36028"
                           zFract="0.97170754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19462"
                           xFract="0.71181851"
                           y3="4.21666"
                           yFract="0.71555865"
                           z3="1.3503"
                           zFract="0.24478137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76349"
                           xFract="0.46895865"
                           y3="2.85892"
                           yFract="0.48515293"
                           z3="2.87961"
                           zFract="0.52201354"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3853"
                           xFract="0.74417652"
                           y3="4.23453"
                           yFract="0.71859115"
                           z3="4.21076"
                           zFract="0.76332342"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.694">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71665"
                           xFract="0.97010391"
                           y3="5.8178"
                           yFract="0.98726886"
                           z3="0.11267"
                           zFract="0.02042473"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44226"
                           xFract="0.2447486"
                           y3="1.36967"
                           yFract="0.23243022"
                           z3="1.35372"
                           zFract="0.24540135"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7406"
                           xFract="0.97416818"
                           y3="5.78863"
                           yFract="0.98231877"
                           z3="2.7852"
                           zFract="0.50489897"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29447"
                           xFract="0.21966893"
                           y3="1.23484"
                           yFract="0.20954984"
                           z3="4.05463"
                           zFract="0.73502029"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10972"
                           xFract="0.01861926"
                           y3="2.96677"
                           yFract="0.50345485"
                           z3="0.09562"
                           zFract="0.01733392"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67649"
                           xFract="0.28449695"
                           y3="4.70551"
                           yFract="0.7985155"
                           z3="1.34154"
                           zFract="0.24319337"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29446"
                           xFract="0.04996926"
                           y3="2.95728"
                           yFract="0.50184442"
                           z3="2.68832"
                           zFract="0.48733664"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49545"
                           xFract="0.25377483"
                           y3="4.60371"
                           yFract="0.78124025"
                           z3="4.20822"
                           zFract="0.76286297"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16169"
                           xFract="0.53653238"
                           y3="0.03679"
                           yFract="0.00624319"
                           z3="5.41285"
                           zFract="0.98123739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49137"
                           xFract="0.76217638"
                           y3="1.66434"
                           yFract="0.28243512"
                           z3="1.42291"
                           zFract="0.25794406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03821"
                           xFract="0.51557808"
                           y3="0.17414"
                           yFract="0.0295512"
                           z3="2.85085"
                           zFract="0.51679995"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60218"
                           xFract="0.78098061"
                           y3="1.6444"
                           yFract="0.27905135"
                           z3="3.99908"
                           zFract="0.72495023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.73198"
                           xFract="0.46361147"
                           y3="2.86486"
                           yFract="0.48616093"
                           z3="5.35106"
                           zFract="0.97003615"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19439"
                           xFract="0.71177948"
                           y3="4.21631"
                           yFract="0.71549926"
                           z3="1.36121"
                           zFract="0.24675913"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76302"
                           xFract="0.46887889"
                           y3="2.86024"
                           yFract="0.48537693"
                           z3="2.88712"
                           zFract="0.52337495"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38964"
                           xFract="0.74491301"
                           y3="4.23729"
                           yFract="0.71905952"
                           z3="4.2058"
                           zFract="0.76242427"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.695">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71306"
                           xFract="0.9694947"
                           y3="5.81233"
                           yFract="0.98634061"
                           z3="0.12266"
                           zFract="0.02223571"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44315"
                           xFract="0.24489963"
                           y3="1.36651"
                           yFract="0.23189398"
                           z3="1.35146"
                           zFract="0.24499166"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72811"
                           xFract="0.97204865"
                           y3="5.78573"
                           yFract="0.98182665"
                           z3="2.77895"
                           zFract="0.50376598"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29603"
                           xFract="0.21993366"
                           y3="1.22897"
                           yFract="0.20855372"
                           z3="4.05704"
                           zFract="0.73545717"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11649"
                           xFract="0.01976812"
                           y3="2.96347"
                           yFract="0.50289485"
                           z3="0.10147"
                           zFract="0.01839441"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67518"
                           xFract="0.28427465"
                           y3="4.71054"
                           yFract="0.79936909"
                           z3="1.34407"
                           zFract="0.243652"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.3043"
                           xFract="0.05163909"
                           y3="2.95178"
                           yFract="0.50091108"
                           z3="2.68077"
                           zFract="0.48596798"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4830"
                           xFract="0.25166209"
                           y3="4.61123"
                           yFract="0.78251638"
                           z3="4.20292"
                           zFract="0.76190219"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16926"
                           xFract="0.537817"
                           y3="0.03474"
                           yFract="0.00589531"
                           z3="5.41938"
                           zFract="0.98242115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48746"
                           xFract="0.76151286"
                           y3="1.67687"
                           yFract="0.28456144"
                           z3="1.41259"
                           zFract="0.25607326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04295"
                           xFract="0.51638244"
                           y3="0.17611"
                           yFract="0.02988551"
                           z3="2.84564"
                           zFract="0.51585549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60232"
                           xFract="0.78100437"
                           y3="1.64461"
                           yFract="0.27908698"
                           z3="4.00444"
                           zFract="0.72592188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72943"
                           xFract="0.46317874"
                           y3="2.86169"
                           yFract="0.48562299"
                           z3="5.34266"
                           zFract="0.9685134"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19471"
                           xFract="0.71183378"
                           y3="4.21615"
                           yFract="0.71547211"
                           z3="1.3728"
                           zFract="0.24886016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76272"
                           xFract="0.46882798"
                           y3="2.86181"
                           yFract="0.48564335"
                           z3="2.89396"
                           zFract="0.5246149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39442"
                           xFract="0.74572416"
                           y3="4.24006"
                           yFract="0.71952958"
                           z3="4.2000"
                           zFract="0.76137285"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.696">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70928"
                           xFract="0.96885324"
                           y3="5.80687"
                           yFract="0.98541406"
                           z3="0.13255"
                           zFract="0.02402856"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44452"
                           xFract="0.24513211"
                           y3="1.36254"
                           yFract="0.23122027"
                           z3="1.34889"
                           zFract="0.24452577"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.71505"
                           xFract="0.9698324"
                           y3="5.78205"
                           yFract="0.98120216"
                           z3="2.77158"
                           zFract="0.50242995"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29772"
                           xFract="0.22022045"
                           y3="1.22359"
                           yFract="0.20764074"
                           z3="4.06081"
                           zFract="0.7361406"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12382"
                           xFract="0.021012"
                           y3="2.96088"
                           yFract="0.50245533"
                           z3="0.10676"
                           zFract="0.01935337"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67332"
                           xFract="0.28395901"
                           y3="4.71455"
                           yFract="0.80004957"
                           z3="1.34695"
                           zFract="0.24417409"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.31332"
                           xFract="0.05316977"
                           y3="2.94782"
                           yFract="0.50023908"
                           z3="2.67332"
                           zFract="0.48461745"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4702"
                           xFract="0.24948996"
                           y3="4.61853"
                           yFract="0.78375518"
                           z3="4.19726"
                           zFract="0.76087615"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17688"
                           xFract="0.53911009"
                           y3="0.03388"
                           yFract="0.00574937"
                           z3="5.42618"
                           zFract="0.98365385"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48275"
                           xFract="0.76071358"
                           y3="1.68906"
                           yFract="0.28663006"
                           z3="1.4021"
                           zFract="0.25417164"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.04858"
                           xFract="0.51733784"
                           y3="0.17738"
                           yFract="0.03010103"
                           z3="2.83988"
                           zFract="0.51481132"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60231"
                           xFract="0.78100267"
                           y3="1.64498"
                           yFract="0.27914977"
                           z3="4.01091"
                           zFract="0.72709476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72707"
                           xFract="0.46277825"
                           y3="2.85795"
                           yFract="0.48498832"
                           z3="5.33517"
                           zFract="0.96715562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19555"
                           xFract="0.71197633"
                           y3="4.21613"
                           yFract="0.71546871"
                           z3="1.38498"
                           zFract="0.25106814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76259"
                           xFract="0.46880592"
                           y3="2.86359"
                           yFract="0.48594542"
                           z3="2.90004"
                           zFract="0.52571708"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39963"
                           xFract="0.74660829"
                           y3="4.24278"
                           yFract="0.71999116"
                           z3="4.19343"
                           zFract="0.76018185"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.697">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70534"
                           xFract="0.96818463"
                           y3="5.80147"
                           yFract="0.98449769"
                           z3="0.14227"
                           zFract="0.0257906"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44642"
                           xFract="0.24545454"
                           y3="1.35774"
                           yFract="0.23040572"
                           z3="1.34601"
                           zFract="0.24400368"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70154"
                           xFract="0.96753978"
                           y3="5.77774"
                           yFract="0.98047076"
                           z3="2.76316"
                           zFract="0.50090358"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29948"
                           xFract="0.22051912"
                           y3="1.21869"
                           yFract="0.20680922"
                           z3="4.06589"
                           zFract="0.73706149"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13165"
                           xFract="0.02234074"
                           y3="2.9591"
                           yFract="0.50215327"
                           z3="0.1114"
                           zFract="0.02019451"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67092"
                           xFract="0.28355174"
                           y3="4.71749"
                           yFract="0.80054849"
                           z3="1.35013"
                           zFract="0.24475056"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32142"
                           xFract="0.05454432"
                           y3="2.94539"
                           yFract="0.49982671"
                           z3="2.66606"
                           zFract="0.48330136"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45717"
                           xFract="0.24727879"
                           y3="4.62554"
                           yFract="0.78494476"
                           z3="4.19133"
                           zFract="0.75980116"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18449"
                           xFract="0.5404015"
                           y3="0.03417"
                           yFract="0.00579858"
                           z3="5.43318"
                           zFract="0.9849228"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47725"
                           xFract="0.75978025"
                           y3="1.70084"
                           yFract="0.2886291"
                           z3="1.39154"
                           zFract="0.25225733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05506"
                           xFract="0.51843749"
                           y3="0.17797"
                           yFract="0.03020115"
                           z3="2.83363"
                           zFract="0.51367832"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6022"
                           xFract="0.78098401"
                           y3="1.64551"
                           yFract="0.27923971"
                           z3="4.01844"
                           zFract="0.72845979"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72491"
                           xFract="0.4624117"
                           y3="2.85374"
                           yFract="0.48427389"
                           z3="5.32864"
                           zFract="0.96597187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19687"
                           xFract="0.71220033"
                           y3="4.21621"
                           yFract="0.71548229"
                           z3="1.39765"
                           zFract="0.25336495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76264"
                           xFract="0.46881441"
                           y3="2.86559"
                           yFract="0.48628481"
                           z3="2.90531"
                           zFract="0.52667242"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40523"
                           xFract="0.7475586"
                           y3="4.2454"
                           yFract="0.72043577"
                           z3="4.18617"
                           zFract="0.75886576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" 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="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.698">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70126"
                           xFract="0.96749226"
                           y3="5.79617"
                           yFract="0.98359829"
                           z3="0.15175"
                           zFract="0.02750913"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44887"
                           xFract="0.2458703"
                           y3="1.35213"
                           yFract="0.22945372"
                           z3="1.34288"
                           zFract="0.24343628"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.6877"
                           xFract="0.96519116"
                           y3="5.77297"
                           yFract="0.9796613"
                           z3="2.75375"
                           zFract="0.49919774"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30123"
                           xFract="0.22081609"
                           y3="1.21424"
                           yFract="0.20605407"
                           z3="4.07217"
                           zFract="0.73819993"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13994"
                           xFract="0.02374753"
                           y3="2.95819"
                           yFract="0.50199884"
                           z3="0.1153"
                           zFract="0.0209015"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66806"
                           xFract="0.2830664"
                           y3="4.71931"
                           yFract="0.80085734"
                           z3="1.3536"
                           zFract="0.24537959"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.3285"
                           xFract="0.05574578"
                           y3="2.94446"
                           yFract="0.49966889"
                           z3="2.65908"
                           zFract="0.48203603"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44403"
                           xFract="0.24504896"
                           y3="4.63222"
                           yFract="0.78607834"
                           z3="4.18517"
                           zFract="0.75868448"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19197"
                           xFract="0.54167084"
                           y3="0.03553"
                           yFract="0.00602937"
                           z3="5.44029"
                           zFract="0.9862117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47096"
                           xFract="0.75871285"
                           y3="1.71211"
                           yFract="0.2905416"
                           z3="1.38101"
                           zFract="0.25034846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06235"
                           xFract="0.51967458"
                           y3="0.17792"
                           yFract="0.03019266"
                           z3="2.82698"
                           zFract="0.51247282"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60206"
                           xFract="0.78096025"
                           y3="1.64623"
                           yFract="0.27936189"
                           z3="4.02692"
                           zFract="0.72999704"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72298"
                           xFract="0.46208418"
                           y3="2.84919"
                           yFract="0.48350177"
                           z3="5.32316"
                           zFract="0.96497846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19864"
                           xFract="0.71250069"
                           y3="4.21634"
                           yFract="0.71550435"
                           z3="1.41069"
                           zFract="0.25572883"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76285"
                           xFract="0.46885004"
                           y3="2.86774"
                           yFract="0.48664966"
                           z3="2.90969"
                           zFract="0.52746642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4112"
                           xFract="0.74857169"
                           y3="4.24783"
                           yFract="0.72084814"
                           z3="4.17835"
                           zFract="0.75744816"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.699">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.69704"
                           xFract="0.96677613"
                           y3="5.7910"
                           yFract="0.98272096"
                           z3="0.16092"
                           zFract="0.02917146"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45187"
                           xFract="0.24637939"
                           y3="1.34572"
                           yFract="0.22836596"
                           z3="1.33953"
                           zFract="0.242829"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.6737"
                           xFract="0.96281538"
                           y3="5.76793"
                           yFract="0.97880602"
                           z3="2.74345"
                           zFract="0.49733056"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30291"
                           xFract="0.22110118"
                           y3="1.21023"
                           yFract="0.20537358"
                           z3="4.07952"
                           zFract="0.73953233"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14863"
                           xFract="0.02522221"
                           y3="2.95823"
                           yFract="0.50200563"
                           z3="0.11839"
                           zFract="0.02146165"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66479"
                           xFract="0.28251149"
                           y3="4.71999"
                           yFract="0.80097273"
                           z3="1.35731"
                           zFract="0.24605214"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.33449"
                           xFract="0.05676227"
                           y3="2.94495"
                           yFract="0.49975204"
                           z3="2.65246"
                           zFract="0.48083596"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43094"
                           xFract="0.24282762"
                           y3="4.63849"
                           yFract="0.78714235"
                           z3="4.17888"
                           zFract="0.75754424"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19924"
                           xFract="0.54290454"
                           y3="0.03786"
                           yFract="0.00642477"
                           z3="5.44743"
                           zFract="0.98750603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46392"
                           xFract="0.75751817"
                           y3="1.72282"
                           yFract="0.29235906"
                           z3="1.37063"
                           zFract="0.24846678"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07036"
                           xFract="0.52103387"
                           y3="0.17727"
                           yFract="0.03008236"
                           z3="2.82003"
                           zFract="0.51121293"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60192"
                           xFract="0.78093649"
                           y3="1.6471"
                           yFract="0.27950953"
                           z3="4.03626"
                           zFract="0.73169019"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7213"
                           xFract="0.46179909"
                           y3="2.84445"
                           yFract="0.4826974"
                           z3="5.31878"
                           zFract="0.96418446"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20079"
                           xFract="0.71286554"
                           y3="4.21648"
                           yFract="0.71552811"
                           z3="1.42397"
                           zFract="0.25813622"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7632"
                           xFract="0.46890944"
                           y3="2.87003"
                           yFract="0.48703827"
                           z3="2.91316"
                           zFract="0.52809546"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41746"
                           xFract="0.749634"
                           y3="4.25003"
                           yFract="0.72122147"
                           z3="4.17009"
                           zFract="0.75595079"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s10s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.700">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.69274"
                           xFract="0.96604643"
                           y3="5.78601"
                           yFract="0.98187416"
                           z3="0.16968"
                           zFract="0.03075946"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45543"
                           xFract="0.24698352"
                           y3="1.33857"
                           yFract="0.22715261"
                           z3="1.33603"
                           zFract="0.24219452"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.65969"
                           xFract="0.96043792"
                           y3="5.76282"
                           yFract="0.97793887"
                           z3="2.73238"
                           zFract="0.4953238"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30448"
                           xFract="0.22136761"
                           y3="1.20663"
                           yFract="0.20476266"
                           z3="4.0878"
                           zFract="0.74103332"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15764"
                           xFract="0.02675119"
                           y3="2.95924"
                           yFract="0.50217703"
                           z3="0.12063"
                           zFract="0.02186772"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66118"
                           xFract="0.28189888"
                           y3="4.71952"
                           yFract="0.80089297"
                           z3="1.36121"
                           zFract="0.24675913"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.33932"
                           xFract="0.05758192"
                           y3="2.94677"
                           yFract="0.50006089"
                           z3="2.64629"
                           zFract="0.47971747"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41802"
                           xFract="0.24063512"
                           y3="4.64431"
                           yFract="0.78812999"
                           z3="4.17251"
                           zFract="0.75638949"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2062"
                           xFract="0.54408564"
                           y3="0.04105"
                           yFract="0.0069661"
                           z3="5.45452"
                           zFract="0.9887913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4562"
                           xFract="0.7562081"
                           y3="1.73289"
                           yFract="0.29406792"
                           z3="1.36048"
                           zFract="0.2466268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07901"
                           xFract="0.52250175"
                           y3="0.17608"
                           yFract="0.02988042"
                           z3="2.81288"
                           zFract="0.50991678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60186"
                           xFract="0.78092631"
                           y3="1.64812"
                           yFract="0.27968262"
                           z3="4.04635"
                           zFract="0.7335193"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71989"
                           xFract="0.46155982"
                           y3="2.83966"
                           yFract="0.48188454"
                           z3="5.31553"
                           zFract="0.9635953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20328"
                           xFract="0.71328809"
                           y3="4.21657"
                           yFract="0.71554338"
                           z3="1.43732"
                           zFract="0.26055629"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76368"
                           xFract="0.46899089"
                           y3="2.8724"
                           yFract="0.48744046"
                           z3="2.91567"
                           zFract="0.52855047"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42396"
                           xFract="0.75073704"
                           y3="4.25193"
                           yFract="0.7215439"
                           z3="4.16153"
                           zFract="0.75439904"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.701">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.68837"
                           xFract="0.96530485"
                           y3="5.78125"
                           yFract="0.9810664"
                           z3="0.17796"
                           zFract="0.03226046"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45948"
                           xFract="0.2476708"
                           y3="1.33075"
                           yFract="0.22582558"
                           z3="1.33246"
                           zFract="0.24154735"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.64588"
                           xFract="0.95809439"
                           y3="5.75786"
                           yFract="0.97709717"
                           z3="2.72068"
                           zFract="0.49320283"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30587"
                           xFract="0.22160349"
                           y3="1.20344"
                           yFract="0.20422133"
                           z3="4.09683"
                           zFract="0.74267027"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16691"
                           xFract="0.02832429"
                           y3="2.96125"
                           yFract="0.50251812"
                           z3="0.12198"
                           zFract="0.02211244"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65733"
                           xFract="0.28124554"
                           y3="4.7179"
                           yFract="0.80061806"
                           z3="1.36526"
                           zFract="0.24749331"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.34295"
                           xFract="0.05819792"
                           y3="2.94979"
                           yFract="0.50057338"
                           z3="2.64063"
                           zFract="0.47869143"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40543"
                           xFract="0.23849862"
                           y3="4.64963"
                           yFract="0.78903278"
                           z3="4.16613"
                           zFract="0.75523293"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21276"
                           xFract="0.54519886"
                           y3="0.04497"
                           yFract="0.00763132"
                           z3="5.46145"
                           zFract="0.99004757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44788"
                           xFract="0.75479622"
                           y3="1.74227"
                           yFract="0.29565969"
                           z3="1.35066"
                           zFract="0.24484663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.08816"
                           xFract="0.52405449"
                           y3="0.1744"
                           yFract="0.02959533"
                           z3="2.80566"
                           zFract="0.50860794"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60192"
                           xFract="0.78093649"
                           y3="1.64928"
                           yFract="0.27987947"
                           z3="4.05706"
                           zFract="0.7354608"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71875"
                           xFract="0.46136636"
                           y3="2.83495"
                           yFract="0.48108527"
                           z3="5.31344"
                           zFract="0.96321642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20602"
                           xFract="0.71375306"
                           y3="4.21657"
                           yFract="0.71554338"
                           z3="1.45057"
                           zFract="0.26295824"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76426"
                           xFract="0.46908932"
                           y3="2.87479"
                           yFract="0.48784603"
                           z3="2.91723"
                           zFract="0.52883327"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.43062"
                           xFract="0.75186723"
                           y3="4.25348"
                           yFract="0.72180693"
                           z3="4.15281"
                           zFract="0.75281829"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.702">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.68397"
                           xFract="0.96455818"
                           y3="5.77674"
                           yFract="0.98030106"
                           z3="0.18568"
                           zFract="0.03365993"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46399"
                           xFract="0.24843613"
                           y3="1.32235"
                           yFract="0.22440011"
                           z3="1.32888"
                           zFract="0.24089837"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.63247"
                           xFract="0.95581874"
                           y3="5.75327"
                           yFract="0.97631825"
                           z3="2.7085"
                           zFract="0.49099485"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30705"
                           xFract="0.22180373"
                           y3="1.20065"
                           yFract="0.20374787"
                           z3="4.10643"
                           zFract="0.74441056"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17633"
                           xFract="0.02992284"
                           y3="2.96424"
                           yFract="0.50302552"
                           z3="0.12245"
                           zFract="0.02219764"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65331"
                           xFract="0.28056335"
                           y3="4.71516"
                           yFract="0.80015309"
                           z3="1.3694"
                           zFract="0.24824381"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.34536"
                           xFract="0.05860689"
                           y3="2.95385"
                           yFract="0.50126235"
                           z3="2.63554"
                           zFract="0.47776872"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3933"
                           xFract="0.23644018"
                           y3="4.65439"
                           yFract="0.78984054"
                           z3="4.15982"
                           zFract="0.75408905"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.21882"
                           xFract="0.54622723"
                           y3="0.04948"
                           yFract="0.00839666"
                           z3="5.46816"
                           zFract="0.99126395"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43907"
                           xFract="0.75330118"
                           y3="1.75092"
                           yFract="0.29712757"
                           z3="1.34124"
                           zFract="0.24313898"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09767"
                           xFract="0.52566832"
                           y3="0.17232"
                           yFract="0.02924235"
                           z3="2.79848"
                           zFract="0.50730636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60214"
                           xFract="0.78097383"
                           y3="1.65054"
                           yFract="0.28009329"
                           z3="4.06827"
                           zFract="0.73749294"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71791"
                           xFract="0.46122382"
                           y3="2.83047"
                           yFract="0.48032502"
                           z3="5.31249"
                           zFract="0.96304421"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20895"
                           xFract="0.71425028"
                           y3="4.21641"
                           yFract="0.71551623"
                           z3="1.46355"
                           zFract="0.26531125"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7649"
                           xFract="0.46919792"
                           y3="2.87716"
                           yFract="0.48824822"
                           z3="2.91785"
                           zFract="0.52894566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.43735"
                           xFract="0.7530093"
                           y3="4.25463"
                           yFract="0.72200208"
                           z3="4.14407"
                           zFract="0.75123391"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.703">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.67958"
                           xFract="0.96381321"
                           y3="5.77251"
                           yFract="0.97958324"
                           z3="0.19275"
                           zFract="0.03494158"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46886"
                           xFract="0.24926256"
                           y3="1.31349"
                           yFract="0.22289659"
                           z3="1.32537"
                           zFract="0.24026208"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.61966"
                           xFract="0.95364491"
                           y3="5.74925"
                           yFract="0.97563607"
                           z3="2.69601"
                           zFract="0.48873067"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30798"
                           xFract="0.22196155"
                           y3="1.19822"
                           yFract="0.2033355"
                           z3="4.11642"
                           zFract="0.74622154"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18583"
                           xFract="0.03153497"
                           y3="2.96818"
                           yFract="0.50369413"
                           z3="0.12205"
                           zFract="0.02212513"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64923"
                           xFract="0.27987099"
                           y3="4.71135"
                           yFract="0.79950654"
                           z3="1.37358"
                           zFract="0.24900155"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.34655"
                           xFract="0.05880883"
                           y3="2.95879"
                           yFract="0.50210066"
                           z3="2.63105"
                           zFract="0.47695477"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38174"
                           xFract="0.23447848"
                           y3="4.65859"
                           yFract="0.79055328"
                           z3="4.15361"
                           zFract="0.75296331"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22431"
                           xFract="0.54715887"
                           y3="0.05441"
                           yFract="0.00923327"
                           z3="5.47456"
                           zFract="0.99242414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42989"
                           xFract="0.75174335"
                           y3="1.75883"
                           yFract="0.29846988"
                           z3="1.3323"
                           zFract="0.24151835"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10739"
                           xFract="0.52731778"
                           y3="0.16989"
                           yFract="0.02882999"
                           z3="2.79146"
                           zFract="0.50603378"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60256"
                           xFract="0.7810451"
                           y3="1.6519"
                           yFract="0.28032408"
                           z3="4.07985"
                           zFract="0.73959215"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71736"
                           xFract="0.46113048"
                           y3="2.82634"
                           yFract="0.47962417"
                           z3="5.31266"
                           zFract="0.96307503"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21198"
                           xFract="0.71476446"
                           y3="4.21603"
                           yFract="0.71545174"
                           z3="1.47608"
                           zFract="0.26758268"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76557"
                           xFract="0.46931162"
                           y3="2.87945"
                           yFract="0.48863683"
                           z3="2.91757"
                           zFract="0.5288949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.44408"
                           xFract="0.75415136"
                           y3="4.25534"
                           yFract="0.72212257"
                           z3="4.13547"
                           zFract="0.7496749"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s9s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.704">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.67525"
                           xFract="0.96307842"
                           y3="5.76858"
                           yFract="0.97891633"
                           z3="0.19911"
                           zFract="0.03609451"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47403"
                           xFract="0.2501399"
                           y3="1.30427"
                           yFract="0.22133197"
                           z3="1.32202"
                           zFract="0.2396548"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.60766"
                           xFract="0.95160853"
                           y3="5.7460"
                           yFract="0.97508455"
                           z3="2.68337"
                           zFract="0.4864393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30865"
                           xFract="0.22207525"
                           y3="1.19616"
                           yFract="0.20298593"
                           z3="4.12664"
                           zFract="0.74807421"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19531"
                           xFract="0.03314371"
                           y3="2.9730"
                           yFract="0.50451207"
                           z3="0.12084"
                           zFract="0.02190578"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64517"
                           xFract="0.27918201"
                           y3="4.70652"
                           yFract="0.7986869"
                           z3="1.37776"
                           zFract="0.2497593"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.34653"
                           xFract="0.05880544"
                           y3="2.96442"
                           yFract="0.50305606"
                           z3="2.6272"
                           zFract="0.47625685"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37087"
                           xFract="0.23263386"
                           y3="4.6622"
                           yFract="0.79116589"
                           z3="4.14756"
                           zFract="0.75186657"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.22916"
                           xFract="0.5479819"
                           y3="0.05962"
                           yFract="0.01011739"
                           z3="5.48059"
                           zFract="0.99351725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42047"
                           xFract="0.75014479"
                           y3="1.7660"
                           yFract="0.29968662"
                           z3="1.3239"
                           zFract="0.2399956"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11718"
                           xFract="0.52897912"
                           y3="0.16721"
                           yFract="0.0283752"
                           z3="2.78472"
                           zFract="0.50481196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60322"
                           xFract="0.7811571"
                           y3="1.65334"
                           yFract="0.28056845"
                           z3="4.09164"
                           zFract="0.74172944"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71712"
                           xFract="0.46108975"
                           y3="2.82269"
                           yFract="0.47900477"
                           z3="5.31389"
                           zFract="0.963298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21503"
                           xFract="0.71528204"
                           y3="4.21538"
                           yFract="0.71534144"
                           z3="1.48798"
                           zFract="0.2697399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76622"
                           xFract="0.46942192"
                           y3="2.88159"
                           yFract="0.48899998"
                           z3="2.91645"
                           zFract="0.52869187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45071"
                           xFract="0.75527646"
                           y3="4.25558"
                           yFract="0.7221633"
                           z3="4.12716"
                           zFract="0.74816847"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.705">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.67101"
                           xFract="0.9623589"
                           y3="5.76495"
                           yFract="0.97830032"
                           z3="0.20468"
                           zFract="0.03710424"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47941"
                           xFract="0.25105288"
                           y3="1.29481"
                           yFract="0.21972663"
                           z3="1.31888"
                           zFract="0.23908558"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.59663"
                           xFract="0.94973676"
                           y3="5.7437"
                           yFract="0.97469424"
                           z3="2.67075"
                           zFract="0.48415156"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30904"
                           xFract="0.22214143"
                           y3="1.19445"
                           yFract="0.20269574"
                           z3="4.13692"
                           zFract="0.74993776"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2047"
                           xFract="0.03473717"
                           y3="2.97865"
                           yFract="0.50547086"
                           z3="0.11885"
                           zFract="0.02154504"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64122"
                           xFract="0.27851171"
                           y3="4.70076"
                           yFract="0.79770944"
                           z3="1.38187"
                           zFract="0.25050436"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.34535"
                           xFract="0.05860519"
                           y3="2.97056"
                           yFract="0.50409801"
                           z3="2.62398"
                           zFract="0.47567313"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36076"
                           xFract="0.23091821"
                           y3="4.66524"
                           yFract="0.79168177"
                           z3="4.14169"
                           zFract="0.75080246"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23332"
                           xFract="0.54868785"
                           y3="0.06494"
                           yFract="0.01102019"
                           z3="5.48618"
                           zFract="0.9945306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41096"
                           xFract="0.74853097"
                           y3="1.77243"
                           yFract="0.30077778"
                           z3="1.3161"
                           zFract="0.23858162"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12689"
                           xFract="0.53062689"
                           y3="0.16435"
                           yFract="0.02788986"
                           z3="2.77836"
                           zFract="0.50365902"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60412"
                           xFract="0.78130983"
                           y3="1.65484"
                           yFract="0.28082299"
                           z3="4.10353"
                           zFract="0.74388485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71716"
                           xFract="0.46109654"
                           y3="2.81961"
                           yFract="0.4784821"
                           z3="5.31612"
                           zFract="0.96370225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21802"
                           xFract="0.71578944"
                           y3="4.2144"
                           yFract="0.71517513"
                           z3="1.49909"
                           zFract="0.27175391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76681"
                           xFract="0.46952205"
                           y3="2.88354"
                           yFract="0.48933089"
                           z3="2.91456"
                           zFract="0.52834925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45718"
                           xFract="0.75637441"
                           y3="4.25533"
                           yFract="0.72212087"
                           z3="4.11925"
                           zFract="0.74673456"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.706">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.6669"
                           xFract="0.96166144"
                           y3="5.76164"
                           yFract="0.97773862"
                           z3="0.20942"
                           zFract="0.0379635"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48489"
                           xFract="0.25198282"
                           y3="1.28525"
                           yFract="0.21810432"
                           z3="1.31603"
                           zFract="0.23856893"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.58676"
                           xFract="0.94806184"
                           y3="5.74252"
                           yFract="0.974494"
                           z3="2.6583"
                           zFract="0.48189463"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30916"
                           xFract="0.2221618"
                           y3="1.19309"
                           yFract="0.20246495"
                           z3="4.14713"
                           zFract="0.75178862"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2139"
                           xFract="0.0362984"
                           y3="2.98503"
                           yFract="0.50655354"
                           z3="0.11617"
                           zFract="0.02105921"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63746"
                           xFract="0.27787364"
                           y3="4.69415"
                           yFract="0.79658774"
                           z3="1.38589"
                           zFract="0.2512331"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.34306"
                           xFract="0.05821659"
                           y3="2.97702"
                           yFract="0.50519426"
                           z3="2.6214"
                           zFract="0.47520543"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3515"
                           xFract="0.22934681"
                           y3="4.66772"
                           yFract="0.79210262"
                           z3="4.13603"
                           zFract="0.74977642"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23674"
                           xFract="0.54926821"
                           y3="0.07023"
                           yFract="0.01191789"
                           z3="5.49128"
                           zFract="0.99545513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40148"
                           xFract="0.74692223"
                           y3="1.77814"
                           yFract="0.30174675"
                           z3="1.30893"
                           zFract="0.23728185"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13637"
                           xFract="0.53223563"
                           y3="0.16138"
                           yFract="0.02738586"
                           z3="2.77247"
                           zFract="0.50259129"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6053"
                           xFract="0.78151007"
                           y3="1.65637"
                           yFract="0.28108263"
                           z3="4.11539"
                           zFract="0.74603482"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71749"
                           xFract="0.46115254"
                           y3="2.81721"
                           yFract="0.47807482"
                           z3="5.31926"
                           zFract="0.96427147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22087"
                           xFract="0.71627308"
                           y3="4.21301"
                           yFract="0.71493925"
                           z3="1.50926"
                           zFract="0.27359752"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76728"
                           xFract="0.4696018"
                           y3="2.88524"
                           yFract="0.48961938"
                           z3="2.9120"
                           zFract="0.52788518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.46342"
                           xFract="0.75743332"
                           y3="4.25458"
                           yFract="0.7219936"
                           z3="4.11185"
                           zFract="0.74539309"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.707">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.66296"
                           xFract="0.96099283"
                           y3="5.75865"
                           yFract="0.97723123"
                           z3="0.21326"
                           zFract="0.03865961"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49038"
                           xFract="0.25291446"
                           y3="1.27569"
                           yFract="0.21648201"
                           z3="1.31352"
                           zFract="0.23811392"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.5782"
                           xFract="0.94660923"
                           y3="5.74258"
                           yFract="0.97450418"
                           z3="2.64619"
                           zFract="0.47969934"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30901"
                           xFract="0.22213634"
                           y3="1.19206"
                           yFract="0.20229016"
                           z3="4.15713"
                           zFract="0.75360141"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22284"
                           xFract="0.0378155"
                           y3="2.99204"
                           yFract="0.50774312"
                           z3="0.11289"
                           zFract="0.02046461"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63396"
                           xFract="0.2772797"
                           y3="4.68678"
                           yFract="0.79533706"
                           z3="1.38977"
                           zFract="0.25193646"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.33969"
                           xFract="0.0576447"
                           y3="2.98362"
                           yFract="0.50631426"
                           z3="2.61943"
                           zFract="0.47484831"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34313"
                           xFract="0.22792644"
                           y3="4.66966"
                           yFract="0.79243183"
                           z3="4.13059"
                           zFract="0.74879026"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23939"
                           xFract="0.54971791"
                           y3="0.07535"
                           yFract="0.01278674"
                           z3="5.49584"
                           zFract="0.99628176"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39217"
                           xFract="0.74534234"
                           y3="1.78317"
                           yFract="0.30260033"
                           z3="1.30243"
                           zFract="0.23610354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1455"
                           xFract="0.53378497"
                           y3="0.15836"
                           yFract="0.02687337"
                           z3="2.76714"
                           zFract="0.50162507"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60675"
                           xFract="0.78175613"
                           y3="1.65792"
                           yFract="0.28134566"
                           z3="4.12712"
                           zFract="0.74816122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71809"
                           xFract="0.46125436"
                           y3="2.81555"
                           yFract="0.47779313"
                           z3="5.32322"
                           zFract="0.96498934"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22351"
                           xFract="0.71672108"
                           y3="4.21118"
                           yFract="0.71462871"
                           z3="1.51833"
                           zFract="0.27524173"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76761"
                           xFract="0.4696578"
                           y3="2.88664"
                           yFract="0.48985695"
                           z3="2.90886"
                           zFract="0.52731596"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.46939"
                           xFract="0.75844642"
                           y3="4.25334"
                           yFract="0.72178317"
                           z3="4.10507"
                           zFract="0.74416402"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.708">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.65923"
                           xFract="0.96035985"
                           y3="5.75595"
                           yFract="0.97677304"
                           z3="0.21616"
                           zFract="0.03918532"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4958"
                           xFract="0.25383423"
                           y3="1.26624"
                           yFract="0.21487836"
                           z3="1.31141"
                           zFract="0.23773142"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.57106"
                           xFract="0.94539758"
                           y3="5.74399"
                           yFract="0.97474345"
                           z3="2.63452"
                           zFract="0.47758381"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30858"
                           xFract="0.22206337"
                           y3="1.19136"
                           yFract="0.20217138"
                           z3="4.16685"
                           zFract="0.75536345"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.23145"
                           xFract="0.0392766"
                           y3="2.99961"
                           yFract="0.50902773"
                           z3="0.10907"
                           zFract="0.01977213"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6308"
                           xFract="0.27674345"
                           y3="4.67874"
                           yFract="0.79397269"
                           z3="1.3935"
                           zFract="0.25261264"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.33532"
                           xFract="0.05690312"
                           y3="2.99019"
                           yFract="0.50742918"
                           z3="2.61807"
                           zFract="0.47460177"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.33568"
                           xFract="0.22666219"
                           y3="4.67111"
                           yFract="0.79267789"
                           z3="4.12538"
                           zFract="0.7478458"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24124"
                           xFract="0.55003186"
                           y3="0.08017"
                           yFract="0.01360469"
                           z3="5.49983"
                           zFract="0.99700506"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38317"
                           xFract="0.74381506"
                           y3="1.78753"
                           yFract="0.30334022"
                           z3="1.2966"
                           zFract="0.23504668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.15416"
                           xFract="0.53525456"
                           y3="0.15537"
                           yFract="0.02636597"
                           z3="2.76243"
                           zFract="0.50077124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60849"
                           xFract="0.78205141"
                           y3="1.65946"
                           yFract="0.281607"
                           z3="4.13865"
                           zFract="0.75025137"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.71895"
                           xFract="0.4614003"
                           y3="2.81472"
                           yFract="0.47765228"
                           z3="5.3279"
                           zFract="0.96583772"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22588"
                           xFract="0.71712327"
                           y3="4.20885"
                           yFract="0.71423331"
                           z3="1.5262"
                           zFract="0.27666839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76773"
                           xFract="0.46967817"
                           y3="2.88768"
                           yFract="0.49003344"
                           z3="2.90525"
                           zFract="0.52666154"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47503"
                           xFract="0.75940352"
                           y3="4.25162"
                           yFract="0.72149129"
                           z3="4.09898"
                           zFract="0.74306002"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.709">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.65573"
                           xFract="0.95976591"
                           y3="5.75355"
                           yFract="0.97636577"
                           z3="0.21809"
                           zFract="0.03953519"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50107"
                           xFract="0.25472853"
                           y3="1.25699"
                           yFract="0.21330865"
                           z3="1.30974"
                           zFract="0.23742869"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.56547"
                           xFract="0.94444897"
                           y3="5.74684"
                           yFract="0.97522709"
                           z3="2.62343"
                           zFract="0.47557343"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3079"
                           xFract="0.22194798"
                           y3="1.19097"
                           yFract="0.20210519"
                           z3="4.1762"
                           zFract="0.75705841"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.23968"
                           xFract="0.04067321"
                           y3="3.00764"
                           yFract="0.51039041"
                           z3="0.10481"
                           zFract="0.01899988"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62802"
                           xFract="0.27627169"
                           y3="4.67012"
                           yFract="0.79250989"
                           z3="1.39704"
                           zFract="0.25325437"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32999"
                           xFract="0.05599863"
                           y3="2.99657"
                           yFract="0.50851185"
                           z3="2.61729"
                           zFract="0.47446037"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3292"
                           xFract="0.22556254"
                           y3="4.67209"
                           yFract="0.7928442"
                           z3="4.12037"
                           zFract="0.74693759"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24229"
                           xFract="0.55021004"
                           y3="0.08458"
                           yFract="0.01435305"
                           z3="5.50321"
                           zFract="0.99761779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37458"
                           xFract="0.74235735"
                           y3="1.79127"
                           yFract="0.30397489"
                           z3="1.29146"
                           zFract="0.2341149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16225"
                           xFract="0.53662741"
                           y3="0.15244"
                           yFract="0.02586876"
                           z3="2.75842"
                           zFract="0.50004431"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6105"
                           xFract="0.7823925"
                           y3="1.66099"
                           yFract="0.28186663"
                           z3="4.1499"
                           zFract="0.75229076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72004"
                           xFract="0.46158527"
                           y3="2.81475"
                           yFract="0.47765737"
                           z3="5.33319"
                           zFract="0.96679669"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22794"
                           xFract="0.71747284"
                           y3="4.2060"
                           yFract="0.71374967"
                           z3="1.53276"
                           zFract="0.27785759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76761"
                           xFract="0.4696578"
                           y3="2.88834"
                           yFract="0.49014544"
                           z3="2.90127"
                           zFract="0.52594005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48031"
                           xFract="0.76029952"
                           y3="4.24944"
                           yFract="0.72112135"
                           z3="4.09363"
                           zFract="0.74209018"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.710">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.65248"
                           xFract="0.95921439"
                           y3="5.75143"
                           yFract="0.97600601"
                           z3="0.2190"
                           zFract="0.03970016"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50611"
                           xFract="0.25558381"
                           y3="1.24802"
                           yFract="0.21178646"
                           z3="1.30854"
                           zFract="0.23721115"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.56148"
                           xFract="0.94377188"
                           y3="5.75119"
                           yFract="0.97596528"
                           z3="2.61302"
                           zFract="0.47368631"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30698"
                           xFract="0.22179186"
                           y3="1.1909"
                           yFract="0.20209331"
                           z3="4.18511"
                           zFract="0.75867361"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24746"
                           xFract="0.04199346"
                           y3="3.01604"
                           yFract="0.51181587"
                           z3="0.10017"
                           zFract="0.01815874"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62568"
                           xFract="0.2758746"
                           y3="4.66102"
                           yFract="0.79096564"
                           z3="1.40038"
                           zFract="0.25385984"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32375"
                           xFract="0.05493972"
                           y3="3.00264"
                           yFract="0.50954192"
                           z3="2.61706"
                           zFract="0.47441868"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.32369"
                           xFract="0.22462751"
                           y3="4.67267"
                           yFract="0.79294262"
                           z3="4.11556"
                           zFract="0.74606563"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24251"
                           xFract="0.55024737"
                           y3="0.08848"
                           yFract="0.01501488"
                           z3="5.50596"
                           zFract="0.99811631"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.36652"
                           xFract="0.74098959"
                           y3="1.7944"
                           yFract="0.30450604"
                           z3="1.28701"
                           zFract="0.23330821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16969"
                           xFract="0.53788997"
                           y3="0.1496"
                           yFract="0.02538682"
                           z3="2.75515"
                           zFract="0.49945153"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61278"
                           xFract="0.78277941"
                           y3="1.6625"
                           yFract="0.28212288"
                           z3="4.16081"
                           zFract="0.75426852"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72136"
                           xFract="0.46180927"
                           y3="2.81569"
                           yFract="0.47781688"
                           z3="5.33902"
                           zFract="0.96785355"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22966"
                           xFract="0.71776472"
                           y3="4.20262"
                           yFract="0.71317609"
                           z3="1.53795"
                           zFract="0.27879842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76721"
                           xFract="0.46958993"
                           y3="2.88856"
                           yFract="0.49018277"
                           z3="2.89702"
                           zFract="0.52516962"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48522"
                           xFract="0.76113274"
                           y3="4.24682"
                           yFract="0.72067674"
                           z3="4.08905"
                           zFract="0.74125992"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.711">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64951"
                           xFract="0.95871039"
                           y3="5.74957"
                           yFract="0.97569037"
                           z3="0.21889"
                           zFract="0.03968022"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51085"
                           xFract="0.25638818"
                           y3="1.23939"
                           yFract="0.21032197"
                           z3="1.30785"
                           zFract="0.23708607"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.55915"
                           xFract="0.94337648"
                           y3="5.75707"
                           yFract="0.9769631"
                           z3="2.60337"
                           zFract="0.47193696"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30583"
                           xFract="0.2215967"
                           y3="1.19114"
                           yFract="0.20213404"
                           z3="4.19355"
                           zFract="0.7602036"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25477"
                           xFract="0.04323395"
                           y3="3.02474"
                           yFract="0.51329224"
                           z3="0.09524"
                           zFract="0.01726504"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62383"
                           xFract="0.27556066"
                           y3="4.65151"
                           yFract="0.78935181"
                           z3="1.4035"
                           zFract="0.25442543"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.31664"
                           xFract="0.05373317"
                           y3="3.00827"
                           yFract="0.51049732"
                           z3="2.61735"
                           zFract="0.47447125"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.31918"
                           xFract="0.22386217"
                           y3="4.67288"
                           yFract="0.79297826"
                           z3="4.11091"
                           zFract="0.74522269"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.24192"
                           xFract="0.55014725"
                           y3="0.09177"
                           yFract="0.01557318"
                           z3="5.50805"
                           zFract="0.99849518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35909"
                           xFract="0.73972873"
                           y3="1.79695"
                           yFract="0.30493877"
                           z3="1.28325"
                           zFract="0.2326266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17641"
                           xFract="0.53903034"
                           y3="0.14689"
                           yFract="0.02492694"
                           z3="2.75267"
                           zFract="0.49900196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61532"
                           xFract="0.78321044"
                           y3="1.66399"
                           yFract="0.28237573"
                           z3="4.17136"
                           zFract="0.75618102"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72286"
                           xFract="0.46206382"
                           y3="2.81758"
                           yFract="0.47813761"
                           z3="5.34529"
                           zFract="0.96899017"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23101"
                           xFract="0.71799382"
                           y3="4.19871"
                           yFract="0.71251257"
                           z3="1.54169"
                           zFract="0.27947641"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76648"
                           xFract="0.46946605"
                           y3="2.8883"
                           yFract="0.49013865"
                           z3="2.89259"
                           zFract="0.52436655"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48974"
                           xFract="0.76189977"
                           y3="4.24382"
                           yFract="0.72016765"
                           z3="4.08526"
                           zFract="0.74057287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.712">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64682"
                           xFract="0.9582539"
                           y3="5.74795"
                           yFract="0.97541546"
                           z3="0.21773"
                           zFract="0.03946993"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51522"
                           xFract="0.25712976"
                           y3="1.23118"
                           yFract="0.20892875"
                           z3="1.30768"
                           zFract="0.23705525"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.5585"
                           xFract="0.94326618"
                           y3="5.76451"
                           yFract="0.97822566"
                           z3="2.59454"
                           zFract="0.47033627"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30447"
                           xFract="0.22136591"
                           y3="1.19169"
                           yFract="0.20222738"
                           z3="4.20148"
                           zFract="0.76164115"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.26157"
                           xFract="0.0443879"
                           y3="3.03367"
                           yFract="0.51480765"
                           z3="0.09006"
                           zFract="0.01632601"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62249"
                           xFract="0.27533326"
                           y3="4.64168"
                           yFract="0.78768368"
                           z3="1.40641"
                           zFract="0.25495295"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.30871"
                           xFract="0.05238746"
                           y3="3.01333"
                           yFract="0.51135599"
                           z3="2.61814"
                           zFract="0.47461446"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.31568"
                           xFract="0.22326823"
                           y3="4.67278"
                           yFract="0.79296129"
                           z3="4.1064"
                           zFract="0.74440512"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.2405"
                           xFract="0.54990628"
                           y3="0.09439"
                           yFract="0.01601779"
                           z3="5.50946"
                           zFract="0.99875078"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35237"
                           xFract="0.73858836"
                           y3="1.79892"
                           yFract="0.30527308"
                           z3="1.28017"
                           zFract="0.23206826"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.18236"
                           xFract="0.54004004"
                           y3="0.14432"
                           yFract="0.02449081"
                           z3="2.7510"
                           zFract="0.49869922"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61812"
                           xFract="0.7836856"
                           y3="1.66543"
                           yFract="0.28262009"
                           z3="4.18152"
                           zFract="0.75802281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72454"
                           xFract="0.46234891"
                           y3="2.82044"
                           yFract="0.47862295"
                           z3="5.35191"
                           zFract="0.97019024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23201"
                           xFract="0.71816351"
                           y3="4.1943"
                           yFract="0.7117642"
                           z3="1.54396"
                           zFract="0.27988791"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76538"
                           xFract="0.46927938"
                           y3="2.88754"
                           yFract="0.49000968"
                           z3="2.88809"
                           zFract="0.52355079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49385"
                           xFract="0.76259723"
                           y3="4.24046"
                           yFract="0.71959746"
                           z3="4.08226"
                           zFract="0.74002904"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.713">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64443"
                           xFract="0.95784832"
                           y3="5.74654"
                           yFract="0.97517618"
                           z3="0.2155"
                           zFract="0.03906568"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51919"
                           xFract="0.25780346"
                           y3="1.22341"
                           yFract="0.2076102"
                           z3="1.30805"
                           zFract="0.23712232"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.55954"
                           xFract="0.94344266"
                           y3="5.7735"
                           yFract="0.97975124"
                           z3="2.58659"
                           zFract="0.4688951"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30293"
                           xFract="0.22110458"
                           y3="1.19257"
                           yFract="0.20237671"
                           z3="4.20887"
                           zFract="0.7629808"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.26781"
                           xFract="0.04544681"
                           y3="3.04275"
                           yFract="0.5163485"
                           z3="0.08471"
                           zFract="0.01535617"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6217"
                           xFract="0.2751992"
                           y3="4.6316"
                           yFract="0.78597313"
                           z3="1.40909"
                           zFract="0.25543878"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29997"
                           xFract="0.0509043"
                           y3="3.01773"
                           yFract="0.51210266"
                           z3="2.6194"
                           zFract="0.47484287"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.31321"
                           xFract="0.22284907"
                           y3="4.67242"
                           yFract="0.7929002"
                           z3="4.10199"
                           zFract="0.74360568"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23827"
                           xFract="0.54952785"
                           y3="0.09625"
                           yFract="0.01633343"
                           z3="5.51018"
                           zFract="0.9988813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34643"
                           xFract="0.73758036"
                           y3="1.80031"
                           yFract="0.30550896"
                           z3="1.27779"
                           zFract="0.23163681"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1875"
                           xFract="0.54091229"
                           y3="0.14188"
                           yFract="0.02407675"
                           z3="2.75019"
                           zFract="0.49855238"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62115"
                           xFract="0.78419978"
                           y3="1.66685"
                           yFract="0.28286106"
                           z3="4.19126"
                           zFract="0.75978847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72637"
                           xFract="0.46265946"
                           y3="2.8243"
                           yFract="0.47927798"
                           z3="5.35883"
                           zFract="0.97144469"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23267"
                           xFract="0.71827552"
                           y3="4.18945"
                           yFract="0.71094117"
                           z3="1.54474"
                           zFract="0.28002931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76389"
                           xFract="0.46902653"
                           y3="2.88622"
                           yFract="0.48978568"
                           z3="2.88359"
                           zFract="0.52273504"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49754"
                           xFract="0.76322342"
                           y3="4.2368"
                           yFract="0.71897637"
                           z3="4.08002"
                           zFract="0.73962297"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.714">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64236"
                           xFract="0.95749705"
                           y3="5.74533"
                           yFract="0.97497085"
                           z3="0.21219"
                           zFract="0.03846564"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52268"
                           xFract="0.25839571"
                           y3="1.21615"
                           yFract="0.20637819"
                           z3="1.30896"
                           zFract="0.23728729"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.56225"
                           xFract="0.94390255"
                           y3="5.78401"
                           yFract="0.98153477"
                           z3="2.57955"
                           zFract="0.46761889"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30122"
                           xFract="0.2208144"
                           y3="1.19378"
                           yFract="0.20258205"
                           z3="4.21572"
                           zFract="0.76422256"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.27346"
                           xFract="0.04640561"
                           y3="3.05192"
                           yFract="0.51790463"
                           z3="0.07925"
                           zFract="0.01436638"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62149"
                           xFract="0.27516356"
                           y3="4.62135"
                           yFract="0.78423372"
                           z3="1.41156"
                           zFract="0.25588654"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29045"
                           xFract="0.04928878"
                           y3="3.02139"
                           yFract="0.51272376"
                           z3="2.62112"
                           zFract="0.47515467"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.31177"
                           xFract="0.22260471"
                           y3="4.67185"
                           yFract="0.79280347"
                           z3="4.09766"
                           zFract="0.74282074"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23523"
                           xFract="0.54901197"
                           y3="0.09729"
                           yFract="0.01650992"
                           z3="5.51017"
                           zFract="0.99887949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34136"
                           xFract="0.73671999"
                           y3="1.80109"
                           yFract="0.30564132"
                           z3="1.27611"
                           zFract="0.23133227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.19181"
                           xFract="0.54164368"
                           y3="0.13959"
                           yFract="0.02368814"
                           z3="2.75026"
                           zFract="0.49856507"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6244"
                           xFract="0.7847513"
                           y3="1.66822"
                           yFract="0.28309355"
                           z3="4.20058"
                           zFract="0.761478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.72832"
                           xFract="0.46299037"
                           y3="2.82918"
                           yFract="0.48010611"
                           z3="5.36596"
                           zFract="0.97273721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2330"
                           xFract="0.71833152"
                           y3="4.18423"
                           yFract="0.71005535"
                           z3="1.5440"
                           zFract="0.27989516"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76197"
                           xFract="0.46870071"
                           y3="2.88433"
                           yFract="0.48946495"
                           z3="2.87918"
                           zFract="0.52193559"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.5008"
                           xFract="0.76377663"
                           y3="4.23288"
                           yFract="0.71831115"
                           z3="4.07854"
                           zFract="0.73935468"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.715">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64062"
                           xFract="0.95720178"
                           y3="5.74428"
                           yFract="0.97479267"
                           z3="0.20781"
                           zFract="0.03767164"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52568"
                           xFract="0.2589048"
                           y3="1.20944"
                           yFract="0.20523952"
                           z3="1.31044"
                           zFract="0.23755558"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.5666"
                           xFract="0.94464073"
                           y3="5.79601"
                           yFract="0.98357114"
                           z3="2.57345"
                           zFract="0.46651309"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29936"
                           xFract="0.22049876"
                           y3="1.19533"
                           yFract="0.20284508"
                           z3="4.22201"
                           zFract="0.76536281"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2785"
                           xFract="0.04726089"
                           y3="3.06113"
                           yFract="0.51946755"
                           z3="0.07371"
                           zFract="0.01336209"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62186"
                           xFract="0.27522635"
                           y3="4.61098"
                           yFract="0.78247396"
                           z3="1.4138"
                           zFract="0.25629261"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.28018"
                           xFract="0.04754598"
                           y3="3.02422"
                           yFract="0.513204"
                           z3="2.62328"
                           zFract="0.47554623"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.31141"
                           xFract="0.22254362"
                           y3="4.67113"
                           yFract="0.79268129"
                           z3="4.09336"
                           zFract="0.74204124"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.23139"
                           xFract="0.54836033"
                           y3="0.09746"
                           yFract="0.01653876"
                           z3="5.50942"
                           zFract="0.99874353"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3372"
                           xFract="0.73601404"
                           y3="1.80125"
                           yFract="0.30566847"
                           z3="1.27512"
                           zFract="0.2311528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.19528"
                           xFract="0.54223254"
                           y3="0.13742"
                           yFract="0.0233199"
                           z3="2.75124"
                           zFract="0.49874273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.62784"
                           xFract="0.78533506"
                           y3="1.66954"
                           yFract="0.28331755"
                           z3="4.20945"
                           zFract="0.76308594"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.73039"
                           xFract="0.46334165"
                           y3="2.83507"
                           yFract="0.48110563"
                           z3="5.37325"
                           zFract="0.97405874"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23305"
                           xFract="0.71834"
                           y3="4.17875"
                           yFract="0.7091254"
                           z3="1.54177"
                           zFract="0.27949091"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7596"
                           xFract="0.46829852"
                           y3="2.88182"
                           yFract="0.48903901"
                           z3="2.87493"
                           zFract="0.52116516"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50361"
                           xFract="0.76425348"
                           y3="4.22875"
                           yFract="0.7176103"
                           z3="4.07777"
                           zFract="0.73921509"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="5.63921"
                           xFract="0.9569625"
                           y3="5.74337"
                           yFract="0.97463824"
                           z3="0.20235"
                           zFract="0.03668186"/>
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                           xFract="0.25931887"
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                           yFract="0.20419927"
                           z3="1.31248"
                           zFract="0.23792539"/>
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                           xFract="0.94564704"
                           y3="5.80944"
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                           yFract="0.2031709"
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                           zFract="0.01235599"/>
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                           xFract="0.27538757"
                           y3="4.60057"
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                           yFract="0.79254044"
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                           zFract="0.99847161"/>
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                           xFract="0.7354761"
                           y3="1.80074"
                           yFract="0.30558193"
                           z3="1.27482"
                           zFract="0.23109841"/>
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                           xFract="0.54268054"
                           y3="0.13536"
                           yFract="0.02297032"
                           z3="2.75317"
                           zFract="0.4990926"/>
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                           x3="4.63145"
                           xFract="0.78594767"
                           y3="1.6708"
                           yFract="0.28353137"
                           z3="4.21787"
                           zFract="0.76461232"/>
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                           x3="2.73255"
                           xFract="0.46370819"
                           y3="2.84199"
                           yFract="0.48227994"
                           z3="5.38063"
                           zFract="0.97539658"/>
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                           x3="4.23286"
                           xFract="0.71830776"
                           y3="4.17313"
                           yFract="0.7081717"
                           z3="1.53806"
                           zFract="0.27881837"/>
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                           id="a15"
                           x3="2.75675"
                           xFract="0.46781488"
                           y3="2.87867"
                           yFract="0.48850446"
                           z3="2.87092"
                           zFract="0.52043823"/>
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                           id="a16"
                           x3="4.50596"
                           xFract="0.76465227"
                           y3="4.22448"
                           yFract="0.71688569"
                           z3="4.07765"
                           zFract="0.73919334"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.717">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="5.63813"
                           xFract="0.95677923"
                           y3="5.74259"
                           yFract="0.97450588"
                           z3="0.19583"
                           zFract="0.03549992"/>
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                           xFract="0.2596362"
                           y3="1.19781"
                           yFract="0.20326593"
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                           zFract="0.2383949"/>
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                           xFract="0.94691129"
                           y3="5.82424"
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                           y3="3.07937"
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                           z3="0.06266"
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                           xFract="0.2756506"
                           y3="4.59019"
                           yFract="0.77894593"
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                           zFract="0.25699416"/>
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                           xFract="0.04369553"
                           y3="3.02713"
                           yFract="0.51369782"
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                           xFract="0.22298823"
                           y3="4.66941"
                           yFract="0.79238941"
                           z3="4.08469"
                           zFract="0.74046954"/>
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                           x3="3.22137"
                           xFract="0.54665996"
                           y3="0.09497"
                           yFract="0.01611622"
                           z3="5.50562"
                           zFract="0.99805467"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33187"
                           xFract="0.73510955"
                           y3="1.79949"
                           yFract="0.3053698"
                           z3="1.27521"
                           zFract="0.23116911"/>
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                           x3="3.19973"
                           xFract="0.54298769"
                           y3="0.1334"
                           yFract="0.02263771"
                           z3="2.75605"
                           zFract="0.49961468"/>
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                           x3="4.63518"
                           xFract="0.78658065"
                           y3="1.6720"
                           yFract="0.28373501"
                           z3="4.22583"
                           zFract="0.7660553"/>
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                           id="a13"
                           x3="2.73479"
                           xFract="0.46408832"
                           y3="2.84993"
                           yFract="0.48362734"
                           z3="5.38804"
                           zFract="0.97673986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23249"
                           xFract="0.71824497"
                           y3="4.1675"
                           yFract="0.7072163"
                           z3="1.5329"
                           zFract="0.27788296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75341"
                           xFract="0.46724809"
                           y3="2.87485"
                           yFract="0.48785622"
                           z3="2.86721"
                           zFract="0.51976568"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50782"
                           xFract="0.76496791"
                           y3="4.22014"
                           yFract="0.7161492"
                           z3="4.07816"
                           zFract="0.73928579"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
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                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s6s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s6s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.719">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63703"
                           xFract="0.95659256"
                           y3="5.74131"
                           yFract="0.97428866"
                           z3="0.17976"
                           zFract="0.03258676"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53192"
                           xFract="0.25996372"
                           y3="1.18888"
                           yFract="0.20175053"
                           z3="1.32188"
                           zFract="0.23962942"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.59906"
                           xFract="0.95014913"
                           y3="5.85756"
                           yFract="0.99401605"
                           z3="2.55862"
                           zFract="0.46382472"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29111"
                           xFract="0.21909875"
                           y3="1.20538"
                           yFract="0.20455054"
                           z3="4.24153"
                           zFract="0.76890138"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.29183"
                           xFract="0.04952296"
                           y3="3.09698"
                           yFract="0.52555123"
                           z3="0.05198"
                           zFract="0.0094229"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62918"
                           xFract="0.27646854"
                           y3="4.56979"
                           yFract="0.7754841"
                           z3="1.42085"
                           zFract="0.25757062"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23221"
                           xFract="0.03940557"
                           y3="3.02598"
                           yFract="0.51350267"
                           z3="2.63594"
                           zFract="0.47784123"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.32132"
                           xFract="0.22422532"
                           y3="4.66761"
                           yFract="0.79208395"
                           z3="4.07564"
                           zFract="0.73882897"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20832"
                           xFract="0.5444454"
                           y3="0.0885"
                           yFract="0.01501827"
                           z3="5.49866"
                           zFract="0.99679297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33075"
                           xFract="0.73491949"
                           y3="1.79458"
                           yFract="0.30453659"
                           z3="1.2780"
                           zFract="0.23167488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.20101"
                           xFract="0.54320491"
                           y3="0.12962"
                           yFract="0.02199625"
                           z3="2.76475"
                           zFract="0.50119181"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6428"
                           xFract="0.78787374"
                           y3="1.67415"
                           yFract="0.28409986"
                           z3="4.24032"
                           zFract="0.76868203"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.73943"
                           xFract="0.46487572"
                           y3="2.86879"
                           yFract="0.48682785"
                           z3="5.40275"
                           zFract="0.97940647"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23143"
                           xFract="0.71806509"
                           y3="4.15687"
                           yFract="0.70541241"
                           z3="1.51844"
                           zFract="0.27526167"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74526"
                           xFract="0.46586505"
                           y3="2.86506"
                           yFract="0.48619487"
                           z3="2.86092"
                           zFract="0.51862544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50993"
                           xFract="0.76532598"
                           y3="4.2115"
                           yFract="0.71468301"
                           z3="4.08076"
                           zFract="0.73975712"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s6s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.720">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63702"
                           xFract="0.95659086"
                           y3="5.74077"
                           yFract="0.97419703"
                           z3="0.17033"
                           zFract="0.03087729"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53196"
                           xFract="0.25997051"
                           y3="1.18554"
                           yFract="0.20118373"
                           z3="1.32602"
                           zFract="0.24037991"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.61047"
                           xFract="0.95208538"
                           y3="5.87579"
                           yFract="0.99710965"
                           z3="2.55733"
                           zFract="0.46359087"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28902"
                           xFract="0.21874408"
                           y3="1.20895"
                           yFract="0.20515636"
                           z3="4.24496"
                           zFract="0.76952317"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.29329"
                           xFract="0.04977072"
                           y3="3.10538"
                           yFract="0.52697669"
                           z3="0.04692"
                           zFract="0.00850562"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63239"
                           xFract="0.27701327"
                           y3="4.55996"
                           yFract="0.77381596"
                           z3="1.42225"
                           zFract="0.25782441"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21876"
                           xFract="0.03712313"
                           y3="3.02379"
                           yFract="0.51313103"
                           z3="2.63999"
                           zFract="0.47857541"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.32678"
                           xFract="0.22515188"
                           y3="4.66676"
                           yFract="0.79193971"
                           z3="4.07088"
                           zFract="0.73796608"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.20074"
                           xFract="0.54315909"
                           y3="0.08374"
                           yFract="0.01421051"
                           z3="5.49398"
                           zFract="0.99594458"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3318"
                           xFract="0.73509768"
                           y3="1.79078"
                           yFract="0.30389173"
                           z3="1.28036"
                           zFract="0.2321027"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.20056"
                           xFract="0.54312854"
                           y3="0.12777"
                           yFract="0.02168231"
                           z3="2.77058"
                           zFract="0.50224867"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.64655"
                           xFract="0.78851011"
                           y3="1.67508"
                           yFract="0.28425768"
                           z3="4.24683"
                           zFract="0.76986216"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7418"
                           xFract="0.4652779"
                           y3="2.87961"
                           yFract="0.48866398"
                           z3="5.4099"
                           zFract="0.98070262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23086"
                           xFract="0.71796836"
                           y3="4.15219"
                           yFract="0.70461822"
                           z3="1.50929"
                           zFract="0.27360296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74048"
                           xFract="0.4650539"
                           y3="2.85908"
                           yFract="0.48518008"
                           z3="2.85846"
                           zFract="0.51817949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.5101"
                           xFract="0.76535482"
                           y3="4.20737"
                           yFract="0.71398216"
                           z3="4.08272"
                           zFract="0.74011242"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s6s7;s4;;s2s4s10;s9s11;s4s8s12;s1s3s6s10;s2s4s6s7s8s10s12s13s14;s3s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.721">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63737"
                           xFract="0.95665026"
                           y3="5.74028"
                           yFract="0.97411388"
                           z3="0.16009"
                           zFract="0.029021"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53141"
                           xFract="0.25987717"
                           y3="1.18302"
                           yFract="0.20075609"
                           z3="1.33058"
                           zFract="0.24120655"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.62292"
                           xFract="0.95419812"
                           y3="0.00202"
                           yFract="0.00034279"
                           z3="2.5570"
                           zFract="0.46353105"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28701"
                           xFract="0.21840299"
                           y3="1.21299"
                           yFract="0.20584194"
                           z3="4.24782"
                           zFract="0.77004163"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.29394"
                           xFract="0.04988102"
                           y3="3.11339"
                           yFract="0.52833597"
                           z3="0.04213"
                           zFract="0.00763729"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63606"
                           xFract="0.27763606"
                           y3="4.55051"
                           yFract="0.77221232"
                           z3="1.42357"
                           zFract="0.2580637"/>
                     <atom elementType="Cu"
                           id="a7"
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                           xFract="0.03477281"
                           y3="3.0205"
                           yFract="0.51257272"
                           z3="2.64431"
                           zFract="0.47935854"/>
                     <atom elementType="Cu"
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                           x3="1.33345"
                           xFract="0.22628376"
                           y3="4.66599"
                           yFract="0.79180904"
                           z3="4.06592"
                           zFract="0.73706693"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.19253"
                           xFract="0.54176587"
                           y3="0.07799"
                           yFract="0.01323474"
                           z3="5.48853"
                           zFract="0.99495661"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33392"
                           xFract="0.73545744"
                           y3="1.78603"
                           yFract="0.30308567"
                           z3="1.28329"
                           zFract="0.23263385"/>
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                           id="a11"
                           x3="3.19946"
                           xFract="0.54294187"
                           y3="0.1259"
                           yFract="0.02136497"
                           z3="2.77736"
                           zFract="0.50347774"/>
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                           id="a12"
                           x3="4.65016"
                           xFract="0.78912272"
                           y3="1.67589"
                           yFract="0.28439513"
                           z3="4.25283"
                           zFract="0.77094984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74418"
                           xFract="0.46568178"
                           y3="2.89124"
                           yFract="0.49063756"
                           z3="5.41683"
                           zFract="0.98195889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23034"
                           xFract="0.71788012"
                           y3="4.14816"
                           yFract="0.70393434"
                           z3="1.49901"
                           zFract="0.27173941"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73529"
                           xFract="0.46417317"
                           y3="2.85237"
                           yFract="0.4840414"
                           z3="2.8565"
                           zFract="0.51782418"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50964"
                           xFract="0.76527676"
                           y3="4.20349"
                           yFract="0.71332373"
                           z3="4.08502"
                           zFract="0.74052937"/>
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                     <bond atomRefs2="a2 a5" order="S"/>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s4;s3;s2s3s4s10;s3s9s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.722">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.6381"
                           xFract="0.95677414"
                           y3="5.73981"
                           yFract="0.97403412"
                           z3="0.14916"
                           zFract="0.02703961"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5303"
                           xFract="0.25968881"
                           y3="1.18137"
                           yFract="0.20047609"
                           z3="1.33548"
                           zFract="0.24209481"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.63623"
                           xFract="0.9564568"
                           y3="0.02168"
                           yFract="0.00367905"
                           z3="2.55761"
                           zFract="0.46364163"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28514"
                           xFract="0.21808565"
                           y3="1.2175"
                           yFract="0.20660728"
                           z3="4.2501"
                           zFract="0.77045495"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.29378"
                           xFract="0.04985387"
                           y3="3.12095"
                           yFract="0.52961889"
                           z3="0.03768"
                           zFract="0.0068306"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64012"
                           xFract="0.27832504"
                           y3="4.54156"
                           yFract="0.77069352"
                           z3="1.42486"
                           zFract="0.25829755"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19079"
                           xFract="0.03237668"
                           y3="3.01613"
                           yFract="0.51183114"
                           z3="2.64887"
                           zFract="0.48018517"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3413"
                           xFract="0.22761589"
                           y3="4.6653"
                           yFract="0.79169195"
                           z3="4.06074"
                           zFract="0.73612791"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.18374"
                           xFract="0.54027422"
                           y3="0.07127"
                           yFract="0.01209437"
                           z3="5.48236"
                           zFract="0.99383812"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.33705"
                           xFract="0.73598859"
                           y3="1.78027"
                           yFract="0.30210821"
                           z3="1.28675"
                           zFract="0.23326108"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.19777"
                           xFract="0.54265508"
                           y3="0.12399"
                           yFract="0.02104085"
                           z3="2.78505"
                           zFract="0.50487178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.65353"
                           xFract="0.7896946"
                           y3="1.67658"
                           yFract="0.28451223"
                           z3="4.2583"
                           zFract="0.77194144"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74656"
                           xFract="0.46608566"
                           y3="2.90354"
                           yFract="0.49272485"
                           z3="5.42346"
                           zFract="0.98316077"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22992"
                           xFract="0.71780885"
                           y3="4.14492"
                           yFract="0.70338452"
                           z3="1.48773"
                           zFract="0.26969458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72975"
                           xFract="0.46323304"
                           y3="2.84496"
                           yFract="0.48278394"
                           z3="2.85509"
                           zFract="0.51756858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50849"
                           xFract="0.76508161"
                           y3="4.19992"
                           yFract="0.71271791"
                           z3="4.08756"
                           zFract="0.74098982"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s4;s3;s2s3s4s10;s3s9s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.723">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.63921"
                           xFract="0.9569625"
                           y3="5.73934"
                           yFract="0.97395436"
                           z3="0.13769"
                           zFract="0.02496034"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52868"
                           xFract="0.2594139"
                           y3="1.18063"
                           yFract="0.20035052"
                           z3="1.3406"
                           zFract="0.24302296"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.65021"
                           xFract="0.95882918"
                           y3="0.0417"
                           yFract="0.00707641"
                           z3="2.55915"
                           zFract="0.4639208"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28345"
                           xFract="0.21779886"
                           y3="1.22248"
                           yFract="0.20745238"
                           z3="4.25183"
                           zFract="0.77076856"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.29281"
                           xFract="0.04968926"
                           y3="3.12797"
                           yFract="0.53081017"
                           z3="0.03363"
                           zFract="0.00609642"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64449"
                           xFract="0.27906662"
                           y3="4.53324"
                           yFract="0.76928164"
                           z3="1.42618"
                           zFract="0.25853684"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17656"
                           xFract="0.02996187"
                           y3="3.01073"
                           yFract="0.51091478"
                           z3="2.65359"
                           zFract="0.48104081"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.35029"
                           xFract="0.22914147"
                           y3="4.66471"
                           yFract="0.79159183"
                           z3="4.05533"
                           zFract="0.73514719"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.17446"
                           xFract="0.53869942"
                           y3="0.06366"
                           yFract="0.01080297"
                           z3="5.47552"
                           zFract="0.99259817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34112"
                           xFract="0.73667926"
                           y3="1.77353"
                           yFract="0.30096444"
                           z3="1.29065"
                           zFract="0.23396807"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.19559"
                           xFract="0.54228514"
                           y3="0.12202"
                           yFract="0.02070655"
                           z3="2.79358"
                           zFract="0.50641809"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.65655"
                           xFract="0.79020709"
                           y3="1.67712"
                           yFract="0.28460386"
                           z3="4.26323"
                           zFract="0.77283514"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.74892"
                           xFract="0.46648615"
                           y3="2.91633"
                           yFract="0.49489529"
                           z3="5.42969"
                           zFract="0.98429014"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22966"
                           xFract="0.71776472"
                           y3="4.14261"
                           yFract="0.70299252"
                           z3="1.47563"
                           zFract="0.2675011"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72394"
                           xFract="0.46224709"
                           y3="2.83691"
                           yFract="0.48141787"
                           z3="2.85425"
                           zFract="0.5174163"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50662"
                           xFract="0.76476428"
                           y3="4.19677"
                           yFract="0.71218336"
                           z3="4.09027"
                           zFract="0.74148108"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s4;s3;s2s3s4s9s10;s3s9s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.724">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.6407"
                           xFract="0.95721535"
                           y3="5.73888"
                           yFract="0.9738763"
                           z3="0.12584"
                           zFract="0.02281218"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52664"
                           xFract="0.25906771"
                           y3="1.18085"
                           yFract="0.20038785"
                           z3="1.34581"
                           zFract="0.24396743"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.66461"
                           xFract="0.96127283"
                           y3="0.06179"
                           yFract="0.01048564"
                           z3="2.56158"
                           zFract="0.4643613"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28202"
                           xFract="0.21755619"
                           y3="1.22794"
                           yFract="0.20837893"
                           z3="4.25301"
                           zFract="0.77098247"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.29104"
                           xFract="0.0493889"
                           y3="3.13437"
                           yFract="0.53189623"
                           z3="0.03004"
                           zFract="0.00544563"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64905"
                           xFract="0.27984044"
                           y3="4.52565"
                           yFract="0.76799363"
                           z3="1.42756"
                           zFract="0.25878701"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1624"
                           xFract="0.02755895"
                           y3="3.00437"
                           yFract="0.5098355"
                           z3="2.65842"
                           zFract="0.48191639"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36032"
                           xFract="0.23084355"
                           y3="4.66421"
                           yFract="0.79150698"
                           z3="4.0497"
                           zFract="0.73412658"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.16481"
                           xFract="0.53706184"
                           y3="0.05527"
                           yFract="0.00937921"
                           z3="5.4681"
                           zFract="0.99125307"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.34603"
                           xFract="0.73751248"
                           y3="1.76581"
                           yFract="0.29965438"
                           z3="1.29491"
                           zFract="0.23474032"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1930"
                           xFract="0.54184562"
                           y3="0.11998"
                           yFract="0.02036036"
                           z3="2.80286"
                           zFract="0.50810036"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.65911"
                           xFract="0.79064152"
                           y3="1.6775"
                           yFract="0.28466835"
                           z3="4.26761"
                           zFract="0.77362915"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.75125"
                           xFract="0.46688155"
                           y3="2.92941"
                           yFract="0.49711494"
                           z3="5.43547"
                           zFract="0.98533793"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22963"
                           xFract="0.71775963"
                           y3="4.14134"
                           yFract="0.702777"
                           z3="1.46291"
                           zFract="0.26519523"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71797"
                           xFract="0.461234"
                           y3="2.82829"
                           yFract="0.47995508"
                           z3="2.85398"
                           zFract="0.51736736"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50401"
                           xFract="0.76432136"
                           y3="4.19411"
                           yFract="0.71173196"
                           z3="4.09302"
                           zFract="0.7419796"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a5" order="S"/>
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                     <bond atomRefs2="a2 a15" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s4;s3;s2s3s4s9s10;s3s9s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.725">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64257"
                           xFract="0.95753269"
                           y3="5.7384"
                           yFract="0.97379484"
                           z3="0.11382"
                           zFract="0.0206332"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52427"
                           xFract="0.25866553"
                           y3="1.18203"
                           yFract="0.20058809"
                           z3="1.35098"
                           zFract="0.24490464"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.67917"
                           xFract="0.96374363"
                           y3="0.08163"
                           yFract="0.01385245"
                           z3="2.56487"
                           zFract="0.46495771"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28089"
                           xFract="0.21736444"
                           y3="1.23385"
                           yFract="0.20938184"
                           z3="4.2537"
                           zFract="0.77110755"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.28851"
                           xFract="0.04895956"
                           y3="3.14009"
                           yFract="0.53286691"
                           z3="0.02697"
                           zFract="0.0048891"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65368"
                           xFract="0.28062614"
                           y3="4.51891"
                           yFract="0.76684986"
                           z3="1.42907"
                           zFract="0.25906074"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14848"
                           xFract="0.02519675"
                           y3="2.99716"
                           yFract="0.50861197"
                           z3="2.66327"
                           zFract="0.48279559"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37125"
                           xFract="0.23269834"
                           y3="4.66378"
                           yFract="0.79143401"
                           z3="4.04386"
                           zFract="0.73306791"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1549"
                           xFract="0.53538013"
                           y3="0.04622"
                           yFract="0.00784344"
                           z3="5.46021"
                           zFract="0.98982278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35164"
                           xFract="0.73846448"
                           y3="1.75719"
                           yFract="0.29819158"
                           z3="1.2994"
                           zFract="0.23555426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1901"
                           xFract="0.5413535"
                           y3="0.11788"
                           yFract="0.020004"
                           z3="2.81275"
                           zFract="0.50989321"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.66111"
                           xFract="0.79098091"
                           y3="1.6777"
                           yFract="0.28470229"
                           z3="4.27144"
                           zFract="0.77432344"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.75351"
                           xFract="0.46726506"
                           y3="2.94254"
                           yFract="0.49934307"
                           z3="5.44068"
                           zFract="0.9862824"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22986"
                           xFract="0.71779866"
                           y3="4.14119"
                           yFract="0.70275155"
                           z3="1.44979"
                           zFract="0.26281685"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71197"
                           xFract="0.46021581"
                           y3="2.81919"
                           yFract="0.47841083"
                           z3="2.85427"
                           zFract="0.51741993"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.50066"
                           xFract="0.76375288"
                           y3="4.1920"
                           yFract="0.7113739"
                           z3="4.09574"
                           zFract="0.74247268"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s4;s3;s2s3s4s9s10;s3s9s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.726">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.6448"
                           xFract="0.95791111"
                           y3="5.7379"
                           yFract="0.97370999"
                           z3="0.10182"
                           zFract="0.01845785"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52171"
                           xFract="0.2582311"
                           y3="1.18419"
                           yFract="0.20095464"
                           z3="1.35595"
                           zFract="0.2458056"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.69365"
                           xFract="0.96620086"
                           y3="0.1009"
                           yFract="0.01712253"
                           z3="2.56898"
                           zFract="0.46570277"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28012"
                           xFract="0.21723377"
                           y3="1.24017"
                           yFract="0.21045433"
                           z3="4.25393"
                           zFract="0.77114924"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.28528"
                           xFract="0.04841144"
                           y3="3.14508"
                           yFract="0.5337137"
                           z3="0.02445"
                           zFract="0.00443228"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65825"
                           xFract="0.28140166"
                           y3="4.51312"
                           yFract="0.76586731"
                           z3="1.43076"
                           zFract="0.2593671"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13502"
                           xFract="0.02291262"
                           y3="2.98924"
                           yFract="0.50726797"
                           z3="2.66808"
                           zFract="0.48366754"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38293"
                           xFract="0.23468042"
                           y3="4.6634"
                           yFract="0.79136952"
                           z3="4.03784"
                           zFract="0.73197661"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.14486"
                           xFract="0.53367636"
                           y3="0.03667"
                           yFract="0.00622282"
                           z3="5.45198"
                           zFract="0.98833085"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.35779"
                           xFract="0.73950813"
                           y3="1.74776"
                           yFract="0.29659133"
                           z3="1.30401"
                           zFract="0.23638996"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1870"
                           xFract="0.54082744"
                           y3="0.11573"
                           yFract="0.01963915"
                           z3="2.82311"
                           zFract="0.51177127"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.66244"
                           xFract="0.79120661"
                           y3="1.6777"
                           yFract="0.28470229"
                           z3="4.27473"
                           zFract="0.77491985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.75568"
                           xFract="0.46763331"
                           y3="2.95547"
                           yFract="0.50153727"
                           z3="5.44526"
                           zFract="0.98711266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23042"
                           xFract="0.7178937"
                           y3="4.1422"
                           yFract="0.70292294"
                           z3="1.43652"
                           zFract="0.26041127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70607"
                           xFract="0.45921459"
                           y3="2.80972"
                           yFract="0.47680379"
                           z3="2.8551"
                           zFract="0.51757039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49657"
                           xFract="0.76305881"
                           y3="4.19049"
                           yFract="0.71111766"
                           z3="4.09831"
                           zFract="0.74293857"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s4;s3;s2s3s4s9s10;s3s9s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.727">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.64738"
                           xFract="0.95834893"
                           y3="5.73737"
                           yFract="0.97362005"
                           z3="0.09002"
                           zFract="0.01631876"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51907"
                           xFract="0.2577831"
                           y3="1.18732"
                           yFract="0.2014858"
                           z3="1.36056"
                           zFract="0.2466413"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.70778"
                           xFract="0.96859869"
                           y3="0.11929"
                           yFract="0.02024327"
                           z3="2.57387"
                           zFract="0.46658923"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27976"
                           xFract="0.21717268"
                           y3="1.24687"
                           yFract="0.21159131"
                           z3="4.25378"
                           zFract="0.77112205"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.28144"
                           xFract="0.0477598"
                           y3="3.14931"
                           yFract="0.53443152"
                           z3="0.02252"
                           zFract="0.00408241"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66262"
                           xFract="0.28214324"
                           y3="4.50836"
                           yFract="0.76505955"
                           z3="1.43268"
                           zFract="0.25971516"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12221"
                           xFract="0.02073879"
                           y3="2.98078"
                           yFract="0.50583232"
                           z3="2.67277"
                           zFract="0.48451774"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39518"
                           xFract="0.23675922"
                           y3="4.66303"
                           yFract="0.79130673"
                           z3="4.03169"
                           zFract="0.73086174"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.1348"
                           xFract="0.5319692"
                           y3="0.02678"
                           yFract="0.00454451"
                           z3="5.44354"
                           zFract="0.98680085"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3643"
                           xFract="0.74061286"
                           y3="1.73763"
                           yFract="0.29487229"
                           z3="1.30862"
                           zFract="0.23722565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1838"
                           xFract="0.5402844"
                           y3="0.11356"
                           yFract="0.0192709"
                           z3="2.83376"
                           zFract="0.51370189"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.66299"
                           xFract="0.79129995"
                           y3="1.67751"
                           yFract="0.28467005"
                           z3="4.2775"
                           zFract="0.775422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.75774"
                           xFract="0.46798289"
                           y3="2.96796"
                           yFract="0.50365679"
                           z3="5.44913"
                           zFract="0.98781421"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23132"
                           xFract="0.71804642"
                           y3="4.14436"
                           yFract="0.70328949"
                           z3="1.42334"
                           zFract="0.25802201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.70041"
                           xFract="0.4582541"
                           y3="2.80002"
                           yFract="0.47515772"
                           z3="2.85641"
                           zFract="0.51780787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.49177"
                           xFract="0.76224426"
                           y3="4.18962"
                           yFract="0.71097002"
                           z3="4.10064"
                           zFract="0.74336095"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s4;s3;s2s3s4s9s10;s3s9s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.728">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.65031"
                           xFract="0.95884615"
                           y3="5.73682"
                           yFract="0.97352672"
                           z3="0.0786"
                           zFract="0.01424855"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51649"
                           xFract="0.25734528"
                           y3="1.19139"
                           yFract="0.20217647"
                           z3="1.36464"
                           zFract="0.24738092"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.72134"
                           xFract="0.9708998"
                           y3="0.1365"
                           yFract="0.02316377"
                           z3="2.57947"
                           zFract="0.46760439"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27983"
                           xFract="0.21718456"
                           y3="1.25388"
                           yFract="0.21278089"
                           z3="4.2533"
                           zFract="0.77103504"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.27708"
                           xFract="0.04701991"
                           y3="3.15277"
                           yFract="0.53501868"
                           z3="0.02119"
                           zFract="0.00384131"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66667"
                           xFract="0.28283052"
                           y3="4.50467"
                           yFract="0.76443336"
                           z3="1.43488"
                           zFract="0.26011397"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1102"
                           xFract="0.01870072"
                           y3="2.97195"
                           yFract="0.50433389"
                           z3="2.67728"
                           zFract="0.48533531"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40779"
                           xFract="0.23889911"
                           y3="4.66261"
                           yFract="0.79123546"
                           z3="4.02546"
                           zFract="0.72973237"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.12486"
                           xFract="0.53028241"
                           y3="0.01672"
                           yFract="0.00283735"
                           z3="5.43505"
                           zFract="0.98526179"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37098"
                           xFract="0.74174644"
                           y3="1.72693"
                           yFract="0.29305652"
                           z3="1.31308"
                           zFract="0.23803416"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1806"
                           xFract="0.53974137"
                           y3="0.11138"
                           yFract="0.01890096"
                           z3="2.84453"
                           zFract="0.51565427"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.66271"
                           xFract="0.79125243"
                           y3="1.6771"
                           yFract="0.28460047"
                           z3="4.27978"
                           zFract="0.77583531"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.75966"
                           xFract="0.46830871"
                           y3="2.97977"
                           yFract="0.50566093"
                           z3="5.45224"
                           zFract="0.98837798"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23262"
                           xFract="0.71826703"
                           y3="4.14765"
                           yFract="0.70384779"
                           z3="1.41049"
                           zFract="0.25569257"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.69511"
                           xFract="0.4573547"
                           y3="2.79022"
                           yFract="0.47349468"
                           z3="2.85817"
                           zFract="0.51812692"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48632"
                           xFract="0.76131941"
                           y3="4.18939"
                           yFract="0.71093099"
                           z3="4.10264"
                           zFract="0.74372351"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s4;s3;s2s3s4s9s10;s3s9s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.729">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.65356"
                           xFract="0.95939767"
                           y3="5.73625"
                           yFract="0.97342999"
                           z3="0.06768"
                           zFract="0.01226898"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5141"
                           xFract="0.2569397"
                           y3="1.19634"
                           yFract="0.20301647"
                           z3="1.36806"
                           zFract="0.24800089"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.73412"
                           xFract="0.97306854"
                           y3="0.15226"
                           yFract="0.02583821"
                           z3="2.58574"
                           zFract="0.46874101"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28036"
                           xFract="0.2172745"
                           y3="1.26116"
                           yFract="0.21401629"
                           z3="4.2526"
                           zFract="0.77090814"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2723"
                           xFract="0.04620876"
                           y3="3.15547"
                           yFract="0.53547686"
                           z3="0.02044"
                           zFract="0.00370535"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6703"
                           xFract="0.28344652"
                           y3="4.50207"
                           yFract="0.76399215"
                           z3="1.43737"
                           zFract="0.26056536"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09914"
                           xFract="0.01682386"
                           y3="2.96293"
                           yFract="0.50280321"
                           z3="2.68156"
                           zFract="0.48611119"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42056"
                           xFract="0.24106615"
                           y3="4.66208"
                           yFract="0.79114552"
                           z3="4.01921"
                           zFract="0.72859938"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.11515"
                           xFract="0.52863464"
                           y3="0.00665"
                           yFract="0.00112849"
                           z3="5.42665"
                           zFract="0.98373905"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37766"
                           xFract="0.74288002"
                           y3="1.71582"
                           yFract="0.29117117"
                           z3="1.31729"
                           zFract="0.23879734"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17749"
                           xFract="0.53921361"
                           y3="0.10925"
                           yFract="0.0185395"
                           z3="2.85525"
                           zFract="0.51759758"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.66152"
                           xFract="0.79105049"
                           y3="1.67649"
                           yFract="0.28449695"
                           z3="4.28162"
                           zFract="0.77616887"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7614"
                           xFract="0.46860398"
                           y3="2.9907"
                           yFract="0.50751573"
                           z3="5.45457"
                           zFract="0.98880037"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23433"
                           xFract="0.71855721"
                           y3="4.1520"
                           yFract="0.70458598"
                           z3="1.39821"
                           zFract="0.25346646"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.6903"
                           xFract="0.45653845"
                           y3="2.78045"
                           yFract="0.47183673"
                           z3="2.8603"
                           zFract="0.51851304"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48029"
                           xFract="0.76029613"
                           y3="4.18982"
                           yFract="0.71100396"
                           z3="4.10424"
                           zFract="0.74401355"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s4;s3;s2s3s4s9s10;s3s9s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.730">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.65713"
                           xFract="0.96000349"
                           y3="5.73564"
                           yFract="0.97332648"
                           z3="0.0574"
                           zFract="0.01040543"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5120"
                           xFract="0.25658333"
                           y3="1.20213"
                           yFract="0.20399902"
                           z3="1.37069"
                           zFract="0.24847766"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74596"
                           xFract="0.97507776"
                           y3="0.16636"
                           yFract="0.02823095"
                           z3="2.59262"
                           zFract="0.46998821"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28136"
                           xFract="0.21744419"
                           y3="1.26865"
                           yFract="0.21528733"
                           z3="4.25176"
                           zFract="0.77075587"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.26721"
                           xFract="0.045345"
                           y3="3.15745"
                           yFract="0.53581286"
                           z3="0.02028"
                           zFract="0.00367634"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6734"
                           xFract="0.28397259"
                           y3="4.50057"
                           yFract="0.7637376"
                           z3="1.44019"
                           zFract="0.26107656"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08913"
                           xFract="0.01512518"
                           y3="2.95389"
                           yFract="0.50126914"
                           z3="2.68555"
                           zFract="0.48683449"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43326"
                           xFract="0.24322132"
                           y3="4.66141"
                           yFract="0.79103182"
                           z3="4.01298"
                           zFract="0.72747001"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10576"
                           xFract="0.52704117"
                           y3="5.88956"
                           yFract="0.99944639"
                           z3="5.41849"
                           zFract="0.98225981"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38415"
                           xFract="0.74398136"
                           y3="1.70443"
                           yFract="0.28923831"
                           z3="1.32115"
                           zFract="0.23949708"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17457"
                           xFract="0.53871809"
                           y3="0.1072"
                           yFract="0.01819162"
                           z3="2.86574"
                           zFract="0.5194992"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.65939"
                           xFract="0.79068903"
                           y3="1.67568"
                           yFract="0.2843595"
                           z3="4.28308"
                           zFract="0.77643354"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76296"
                           xFract="0.46886871"
                           y3="3.00057"
                           yFract="0.50919064"
                           z3="5.45611"
                           zFract="0.98907954"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23647"
                           xFract="0.71892037"
                           y3="4.15734"
                           yFract="0.70549217"
                           z3="1.38667"
                           zFract="0.2513745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.68609"
                           xFract="0.45582403"
                           y3="2.77084"
                           yFract="0.47020593"
                           z3="2.86273"
                           zFract="0.51895355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47374"
                           xFract="0.75918461"
                           y3="4.19085"
                           yFract="0.71117875"
                           z3="4.10537"
                           zFract="0.7442184"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.731">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.6610"
                           xFract="0.96066022"
                           y3="5.73502"
                           yFract="0.97322126"
                           z3="0.04783"
                           zFract="0.00867059"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51028"
                           xFract="0.25629145"
                           y3="1.20868"
                           yFract="0.20511054"
                           z3="1.37243"
                           zFract="0.24879308"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75675"
                           xFract="0.9769088"
                           y3="0.17863"
                           yFract="0.03031315"
                           z3="2.60006"
                           zFract="0.47133693"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28283"
                           xFract="0.21769365"
                           y3="1.27629"
                           yFract="0.21658382"
                           z3="4.25086"
                           zFract="0.77059272"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.26189"
                           xFract="0.0444422"
                           y3="3.15874"
                           yFract="0.53603177"
                           z3="0.02068"
                           zFract="0.00374885"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67591"
                           xFract="0.28439853"
                           y3="4.50014"
                           yFract="0.76366463"
                           z3="1.44335"
                           zFract="0.26164941"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08025"
                           xFract="0.01361826"
                           y3="2.94498"
                           yFract="0.49975713"
                           z3="2.68923"
                           zFract="0.4875016"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44569"
                           xFract="0.24533066"
                           y3="4.66051"
                           yFract="0.7908791"
                           z3="4.00683"
                           zFract="0.72635514"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09677"
                           xFract="0.52551559"
                           y3="5.87993"
                           yFract="0.9978122"
                           z3="5.4107"
                           zFract="0.98084764"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39031"
                           xFract="0.7450267"
                           y3="1.69292"
                           yFract="0.28728509"
                           z3="1.32456"
                           zFract="0.24011524"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17189"
                           xFract="0.5382633"
                           y3="0.1053"
                           yFract="0.0178692"
                           z3="2.87585"
                           zFract="0.52133193"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6563"
                           xFract="0.79016467"
                           y3="1.67466"
                           yFract="0.28418641"
                           z3="4.2842"
                           zFract="0.77663657"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7643"
                           xFract="0.4690961"
                           y3="3.00925"
                           yFract="0.51066362"
                           z3="5.45686"
                           zFract="0.98921549"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23906"
                           xFract="0.71935989"
                           y3="4.16358"
                           yFract="0.70655108"
                           z3="1.37603"
                           zFract="0.24944569"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.68258"
                           xFract="0.45522839"
                           y3="2.76148"
                           yFract="0.46861756"
                           z3="2.86538"
                           zFract="0.51943394"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.46677"
                           xFract="0.75800181"
                           y3="4.19247"
                           yFract="0.71145366"
                           z3="4.10597"
                           zFract="0.74432717"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.732">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.66518"
                           xFract="0.96136956"
                           y3="5.73439"
                           yFract="0.97311435"
                           z3="0.03903"
                           zFract="0.00707533"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50901"
                           xFract="0.25607594"
                           y3="1.21593"
                           yFract="0.20634086"
                           z3="1.3732"
                           zFract="0.24893267"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76641"
                           xFract="0.97854808"
                           y3="0.18895"
                           yFract="0.03206443"
                           z3="2.6080"
                           zFract="0.47277629"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28476"
                           xFract="0.21802117"
                           y3="1.28403"
                           yFract="0.21789729"
                           z3="4.2500"
                           zFract="0.77043682"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25642"
                           xFract="0.04351395"
                           y3="3.1594"
                           yFract="0.53614377"
                           z3="0.02159"
                           zFract="0.00391382"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67778"
                           xFract="0.28471586"
                           y3="4.50072"
                           yFract="0.76376306"
                           z3="1.44685"
                           zFract="0.26228388"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07252"
                           xFract="0.0123065"
                           y3="2.93635"
                           yFract="0.49829264"
                           z3="2.69257"
                           zFract="0.48810707"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45769"
                           xFract="0.24736704"
                           y3="4.65934"
                           yFract="0.79068055"
                           z3="4.00079"
                           zFract="0.72526022"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08823"
                           xFract="0.52406637"
                           y3="5.87071"
                           yFract="0.99624758"
                           z3="5.40339"
                           zFract="0.97952249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39601"
                           xFract="0.74599398"
                           y3="1.68138"
                           yFract="0.28532678"
                           z3="1.32745"
                           zFract="0.24063914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16951"
                           xFract="0.53785942"
                           y3="0.10359"
                           yFract="0.01757901"
                           z3="2.88543"
                           zFract="0.52306859"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.65226"
                           xFract="0.78947909"
                           y3="1.67345"
                           yFract="0.28398107"
                           z3="4.28505"
                           zFract="0.77679066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76541"
                           xFract="0.46928447"
                           y3="3.01664"
                           yFract="0.51191769"
                           z3="5.45687"
                           zFract="0.98921731"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24208"
                           xFract="0.71987237"
                           y3="4.17061"
                           yFract="0.70774406"
                           z3="1.3664"
                           zFract="0.24769997"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.67982"
                           xFract="0.45476002"
                           y3="2.75248"
                           yFract="0.46709027"
                           z3="2.86817"
                           zFract="0.51993971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45948"
                           xFract="0.75676471"
                           y3="4.1946"
                           yFract="0.71181511"
                           z3="4.10601"
                           zFract="0.74433442"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" 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="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s12s13s14;s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.733">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.66967"
                           xFract="0.9621315"
                           y3="5.73374"
                           yFract="0.97300405"
                           z3="0.03102"
                           zFract="0.00562328"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50823"
                           xFract="0.25594357"
                           y3="1.2238"
                           yFract="0.20767638"
                           z3="1.37295"
                           zFract="0.24888735"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77491"
                           xFract="0.97999052"
                           y3="0.19726"
                           yFract="0.03347462"
                           z3="2.61639"
                           zFract="0.47429722"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28713"
                           xFract="0.21842335"
                           y3="1.29182"
                           yFract="0.21921923"
                           z3="4.24925"
                           zFract="0.77030086"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25088"
                           xFract="0.04257383"
                           y3="3.15948"
                           yFract="0.53615735"
                           z3="0.02299"
                           zFract="0.00416761"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67897"
                           xFract="0.2849178"
                           y3="4.50227"
                           yFract="0.76402609"
                           z3="1.45068"
                           zFract="0.26297818"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06595"
                           xFract="0.01119158"
                           y3="2.92811"
                           yFract="0.49689433"
                           z3="2.69555"
                           zFract="0.48864729"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4691"
                           xFract="0.24930329"
                           y3="4.65782"
                           yFract="0.79042261"
                           z3="3.99492"
                           zFract="0.72419611"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0802"
                           xFract="0.52270369"
                           y3="5.8620"
                           yFract="0.99476951"
                           z3="5.39667"
                           zFract="0.9783043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40116"
                           xFract="0.74686793"
                           y3="1.66992"
                           yFract="0.28338204"
                           z3="1.32977"
                           zFract="0.24105971"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16747"
                           xFract="0.53751324"
                           y3="0.10213"
                           yFract="0.01733125"
                           z3="2.89436"
                           zFract="0.52468741"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.64726"
                           xFract="0.7886306"
                           y3="1.67207"
                           yFract="0.28374689"
                           z3="4.2857"
                           zFract="0.77690849"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76628"
                           xFract="0.46943211"
                           y3="3.02269"
                           yFract="0.51294436"
                           z3="5.4562"
                           zFract="0.98909585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24554"
                           xFract="0.72045953"
                           y3="4.17834"
                           yFract="0.70905582"
                           z3="1.35785"
                           zFract="0.24615003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.6779"
                           xFract="0.4544342"
                           y3="2.74391"
                           yFract="0.46563596"
                           z3="2.87103"
                           zFract="0.52045817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45193"
                           xFract="0.75548349"
                           y3="4.19719"
                           yFract="0.71225463"
                           z3="4.10547"
                           zFract="0.74423653"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" 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="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s11s12s13s14;s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.734">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.67446"
                           xFract="0.96294435"
                           y3="5.7331"
                           yFract="0.97289544"
                           z3="0.0238"
                           zFract="0.00431445"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50795"
                           xFract="0.25589606"
                           y3="1.23221"
                           yFract="0.20910354"
                           z3="1.37166"
                           zFract="0.2486535"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78225"
                           xFract="0.9812361"
                           y3="0.20353"
                           yFract="0.03453863"
                           z3="2.62519"
                           zFract="0.47589248"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28992"
                           xFract="0.21889681"
                           y3="1.29964"
                           yFract="0.22054627"
                           z3="4.24869"
                           zFract="0.77019934"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24532"
                           xFract="0.04163031"
                           y3="3.15904"
                           yFract="0.53608268"
                           z3="0.02484"
                           zFract="0.00450298"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67947"
                           xFract="0.28500265"
                           y3="4.50472"
                           yFract="0.76444185"
                           z3="1.45485"
                           zFract="0.26373412"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06052"
                           xFract="0.01027012"
                           y3="2.92035"
                           yFract="0.49557747"
                           z3="2.69819"
                           zFract="0.48912586"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47978"
                           xFract="0.25111567"
                           y3="4.6559"
                           yFract="0.79009679"
                           z3="3.98923"
                           zFract="0.72316463"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07269"
                           xFract="0.52142926"
                           y3="5.85388"
                           yFract="0.99339156"
                           z3="5.39063"
                           zFract="0.97720937"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40566"
                           xFract="0.74763157"
                           y3="1.65862"
                           yFract="0.28146445"
                           z3="1.33147"
                           zFract="0.24136788"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1658"
                           xFract="0.53722984"
                           y3="0.10096"
                           yFract="0.01713271"
                           z3="2.90252"
                           zFract="0.52616665"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.64133"
                           xFract="0.78762429"
                           y3="1.67052"
                           yFract="0.28348386"
                           z3="4.28618"
                           zFract="0.7769955"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76691"
                           xFract="0.46953902"
                           y3="3.02739"
                           yFract="0.51374194"
                           z3="5.4549"
                           zFract="0.98886019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24942"
                           xFract="0.72111796"
                           y3="4.18668"
                           yFract="0.71047111"
                           z3="1.35045"
                           zFract="0.24480856"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.67685"
                           xFract="0.45425602"
                           y3="2.73585"
                           yFract="0.4642682"
                           z3="2.87389"
                           zFract="0.52097663"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.44423"
                           xFract="0.75417682"
                           y3="4.20019"
                           yFract="0.71276373"
                           z3="4.10431"
                           zFract="0.74402624"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s11s12s13s14;s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.735">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.67958"
                           xFract="0.96381321"
                           y3="5.73246"
                           yFract="0.97278684"
                           z3="0.01735"
                           zFract="0.0031452"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50816"
                           xFract="0.25593169"
                           y3="1.24109"
                           yFract="0.21061046"
                           z3="1.36932"
                           zFract="0.2482293"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78846"
                           xFract="0.98228992"
                           y3="0.20776"
                           yFract="0.03525645"
                           z3="2.63435"
                           zFract="0.477553"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29311"
                           xFract="0.21943814"
                           y3="1.30745"
                           yFract="0.22187161"
                           z3="4.24839"
                           zFract="0.77014496"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.23977"
                           xFract="0.04068848"
                           y3="3.15813"
                           yFract="0.53592826"
                           z3="0.02709"
                           zFract="0.00491085"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67928"
                           xFract="0.28497041"
                           y3="4.50798"
                           yFract="0.76499506"
                           z3="1.45932"
                           zFract="0.26454444"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05619"
                           xFract="0.00953533"
                           y3="2.91316"
                           yFract="0.49435734"
                           z3="2.70047"
                           zFract="0.48953918"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48964"
                           xFract="0.25278889"
                           y3="4.65352"
                           yFract="0.78969291"
                           z3="3.98375"
                           zFract="0.72217122"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06571"
                           xFract="0.52024477"
                           y3="5.84641"
                           yFract="0.99212392"
                           z3="5.38535"
                           zFract="0.97625222"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40948"
                           xFract="0.74827981"
                           y3="1.6475"
                           yFract="0.27957741"
                           z3="1.33253"
                           zFract="0.24156004"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16453"
                           xFract="0.53701432"
                           y3="0.10013"
                           yFract="0.01699186"
                           z3="2.90983"
                           zFract="0.5274918"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6345"
                           xFract="0.78646525"
                           y3="1.66882"
                           yFract="0.28319537"
                           z3="4.28655"
                           zFract="0.77706257"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76731"
                           xFract="0.4696069"
                           y3="3.03077"
                           yFract="0.51431552"
                           z3="5.45308"
                           zFract="0.98853026"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25369"
                           xFract="0.72184257"
                           y3="4.19554"
                           yFract="0.71197463"
                           z3="1.34423"
                           zFract="0.24368101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.67671"
                           xFract="0.45423226"
                           y3="2.72834"
                           yFract="0.46299377"
                           z3="2.87667"
                           zFract="0.52148058"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.43644"
                           xFract="0.75285487"
                           y3="4.20352"
                           yFract="0.71332882"
                           z3="4.10255"
                           zFract="0.74370719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s11s12s13s14;s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.736">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.68504"
                           xFract="0.96473976"
                           y3="5.73183"
                           yFract="0.97267993"
                           z3="0.01163"
                           zFract="0.00210828"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50883"
                           xFract="0.25604539"
                           y3="1.25037"
                           yFract="0.21218525"
                           z3="1.36594"
                           zFract="0.24761658"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.79359"
                           xFract="0.98316047"
                           y3="0.20998"
                           yFract="0.03563318"
                           z3="2.64381"
                           zFract="0.4792679"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29664"
                           xFract="0.22003718"
                           y3="1.31522"
                           yFract="0.22319017"
                           z3="4.24838"
                           zFract="0.77014315"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.23427"
                           xFract="0.03975514"
                           y3="3.1568"
                           yFract="0.53570256"
                           z3="0.02971"
                           zFract="0.00538581"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67841"
                           xFract="0.28482277"
                           y3="4.51198"
                           yFract="0.76567386"
                           z3="1.46407"
                           zFract="0.26540551"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05294"
                           xFract="0.00898381"
                           y3="2.90659"
                           yFract="0.49324243"
                           z3="2.70241"
                           zFract="0.48989086"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49858"
                           xFract="0.25430599"
                           y3="4.65063"
                           yFract="0.78920248"
                           z3="3.97851"
                           zFract="0.72122131"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05928"
                           xFract="0.51915361"
                           y3="5.83964"
                           yFract="0.99097507"
                           z3="5.3809"
                           zFract="0.97544552"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41258"
                           xFract="0.74880588"
                           y3="1.63662"
                           yFract="0.2777311"
                           z3="1.33293"
                           zFract="0.24163255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16365"
                           xFract="0.53686499"
                           y3="0.09969"
                           yFract="0.01691719"
                           z3="2.91619"
                           zFract="0.52864474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6268"
                           xFract="0.78515858"
                           y3="1.66699"
                           yFract="0.28288482"
                           z3="4.28685"
                           zFract="0.77711696"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76747"
                           xFract="0.46963405"
                           y3="3.03286"
                           yFract="0.51467019"
                           z3="5.4508"
                           zFract="0.98811694"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25832"
                           xFract="0.72262827"
                           y3="4.20484"
                           yFract="0.71355282"
                           z3="1.3392"
                           zFract="0.24276917"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.67753"
                           xFract="0.45437141"
                           y3="2.72144"
                           yFract="0.46182285"
                           z3="2.87931"
                           zFract="0.52195916"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42865"
                           xFract="0.75153292"
                           y3="4.20712"
                           yFract="0.71393973"
                           z3="4.10017"
                           zFract="0.74327575"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s11s12s13s14;s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.737">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.69084"
                           xFract="0.96572401"
                           y3="5.73123"
                           yFract="0.97257811"
                           z3="0.0066"
                           zFract="0.00119644"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50992"
                           xFract="0.25623036"
                           y3="1.25997"
                           yFract="0.21381435"
                           z3="1.36155"
                           zFract="0.24682076"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.79772"
                           xFract="0.98386133"
                           y3="0.21023"
                           yFract="0.0356756"
                           z3="2.65353"
                           zFract="0.48102993"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30049"
                           xFract="0.22069052"
                           y3="1.32291"
                           yFract="0.22449514"
                           z3="4.24872"
                           zFract="0.77020478"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22882"
                           xFract="0.03883029"
                           y3="3.15509"
                           yFract="0.53541237"
                           z3="0.03266"
                           zFract="0.00592058"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67687"
                           xFract="0.28456144"
                           y3="4.51665"
                           yFract="0.76646635"
                           z3="1.46907"
                           zFract="0.26631191"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05069"
                           xFract="0.00860199"
                           y3="2.90067"
                           yFract="0.49223782"
                           z3="2.70401"
                           zFract="0.49018091"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50652"
                           xFract="0.25565339"
                           y3="4.64717"
                           yFract="0.78861532"
                           z3="3.97354"
                           zFract="0.72032036"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05339"
                           xFract="0.51815409"
                           y3="5.8336"
                           yFract="0.98995009"
                           z3="5.37734"
                           zFract="0.97480017"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41493"
                           xFract="0.74920467"
                           y3="1.62599"
                           yFract="0.27592721"
                           z3="1.33267"
                           zFract="0.24158542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16317"
                           xFract="0.53678353"
                           y3="0.09967"
                           yFract="0.0169138"
                           z3="2.92154"
                           zFract="0.52961458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61828"
                           xFract="0.78371275"
                           y3="1.66503"
                           yFract="0.28255221"
                           z3="4.28712"
                           zFract="0.7771659"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76741"
                           xFract="0.46962386"
                           y3="3.03372"
                           yFract="0.51481613"
                           z3="5.44818"
                           zFract="0.98764199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26328"
                           xFract="0.72346997"
                           y3="4.21452"
                           yFract="0.7151955"
                           z3="1.33536"
                           zFract="0.24207306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.67932"
                           xFract="0.45467517"
                           y3="2.71518"
                           yFract="0.46076054"
                           z3="2.88175"
                           zFract="0.52240148"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42092"
                           xFract="0.75022116"
                           y3="4.21094"
                           yFract="0.71458798"
                           z3="4.09718"
                           zFract="0.74273372"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" 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="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s11s12s13s14;s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.738">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.69702"
                           xFract="0.96677274"
                           y3="5.73066"
                           yFract="0.97248138"
                           z3="0.00222"
                           zFract="0.00040244"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51136"
                           xFract="0.25647473"
                           y3="1.26984"
                           yFract="0.21548927"
                           z3="1.3562"
                           zFract="0.24585092"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80092"
                           xFract="0.98440436"
                           y3="0.20859"
                           yFract="0.0353973"
                           z3="2.66347"
                           zFract="0.48283185"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30462"
                           xFract="0.22139137"
                           y3="1.33048"
                           yFract="0.22577976"
                           z3="4.24942"
                           zFract="0.77033168"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22344"
                           xFract="0.03791731"
                           y3="3.15306"
                           yFract="0.53506789"
                           z3="0.03591"
                           zFract="0.00650974"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67468"
                           xFract="0.2841898"
                           y3="4.52191"
                           yFract="0.76735896"
                           z3="1.47428"
                           zFract="0.26725637"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04941"
                           xFract="0.00838478"
                           y3="2.89542"
                           yFract="0.4913469"
                           z3="2.70529"
                           zFract="0.49041295"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51341"
                           xFract="0.25682261"
                           y3="4.64311"
                           yFract="0.78792635"
                           z3="3.96885"
                           zFract="0.71947016"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04802"
                           xFract="0.51724281"
                           y3="5.82832"
                           yFract="0.98905408"
                           z3="5.37471"
                           zFract="0.9743234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41654"
                           xFract="0.74947788"
                           y3="1.61563"
                           yFract="0.27416913"
                           z3="1.33176"
                           zFract="0.24142046"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16307"
                           xFract="0.53676656"
                           y3="0.10012"
                           yFract="0.01699016"
                           z3="2.92582"
                           zFract="0.53039046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60899"
                           xFract="0.78213626"
                           y3="1.66297"
                           yFract="0.28220264"
                           z3="4.28737"
                           zFract="0.77721122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76715"
                           xFract="0.46957974"
                           y3="3.03342"
                           yFract="0.51476522"
                           z3="5.44532"
                           zFract="0.98712353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26853"
                           xFract="0.72436088"
                           y3="4.22451"
                           yFract="0.71689078"
                           z3="1.33269"
                           zFract="0.24158905"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.68211"
                           xFract="0.45514863"
                           y3="2.70961"
                           yFract="0.45981532"
                           z3="2.88391"
                           zFract="0.52279305"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41332"
                           xFract="0.74893145"
                           y3="4.21493"
                           yFract="0.71526507"
                           z3="4.09358"
                           zFract="0.74208112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" 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="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;s1s6s10;s2s4s6s7s8s10s11s12s13s14;s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.739">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.70357"
                           xFract="0.96788426"
                           y3="5.73013"
                           yFract="0.97239144"
                           z3="5.51479"
                           zFract="0.999717"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51311"
                           xFract="0.2567717"
                           y3="1.27989"
                           yFract="0.21719474"
                           z3="1.34996"
                           zFract="0.24471974"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80326"
                           xFract="0.98480145"
                           y3="0.20513"
                           yFract="0.03481015"
                           z3="2.67359"
                           zFract="0.48466639"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30897"
                           xFract="0.22212955"
                           y3="1.33791"
                           yFract="0.22704061"
                           z3="4.25051"
                           zFract="0.77052927"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21811"
                           xFract="0.03701282"
                           y3="3.15072"
                           yFract="0.53467079"
                           z3="0.03941"
                           zFract="0.00714422"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67186"
                           xFract="0.28371125"
                           y3="4.52768"
                           yFract="0.76833811"
                           z3="1.47965"
                           zFract="0.26822984"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04902"
                           xFract="0.00831859"
                           y3="2.89085"
                           yFract="0.49057138"
                           z3="2.70626"
                           zFract="0.49058879"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51922"
                           xFract="0.25780855"
                           y3="4.63841"
                           yFract="0.78712877"
                           z3="3.96448"
                           zFract="0.71867797"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04315"
                           xFract="0.51641638"
                           y3="5.8238"
                           yFract="0.98828705"
                           z3="5.37306"
                           zFract="0.97402429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41742"
                           xFract="0.74962722"
                           y3="1.60554"
                           yFract="0.27245688"
                           z3="1.33022"
                           zFract="0.24114129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16334"
                           xFract="0.53681238"
                           y3="0.10108"
                           yFract="0.01715307"
                           z3="2.92897"
                           zFract="0.53096149"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59897"
                           xFract="0.78043588"
                           y3="1.66081"
                           yFract="0.28183609"
                           z3="4.28762"
                           zFract="0.77725654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76671"
                           xFract="0.46950508"
                           y3="3.03206"
                           yFract="0.51453443"
                           z3="5.44232"
                           zFract="0.98657969"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27403"
                           xFract="0.72529422"
                           y3="4.23476"
                           yFract="0.71863018"
                           z3="1.33119"
                           zFract="0.24131713"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.68593"
                           xFract="0.45579687"
                           y3="2.70477"
                           yFract="0.45899398"
                           z3="2.88574"
                           zFract="0.52312479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40591"
                           xFract="0.74767399"
                           y3="4.21903"
                           yFract="0.71596084"
                           z3="4.0894"
                           zFract="0.74132337"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" 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="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s1s8;s3;s2s3s4s10;s3s11;s4s8s12;s6s10;s2s4s6s7s8s10s11s12s13;s1s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.740">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71052"
                           xFract="0.96906366"
                           y3="5.72965"
                           yFract="0.97230999"
                           z3="5.51154"
                           zFract="0.99912784"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5151"
                           xFract="0.2571094"
                           y3="1.29006"
                           yFract="0.21892057"
                           z3="1.34289"
                           zFract="0.24343809"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80482"
                           xFract="0.98506618"
                           y3="0.19993"
                           yFract="0.03392772"
                           z3="2.68384"
                           zFract="0.48652451"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31351"
                           xFract="0.22289998"
                           y3="1.34515"
                           yFract="0.22826923"
                           z3="4.25198"
                           zFract="0.77079575"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21282"
                           xFract="0.03611512"
                           y3="3.14812"
                           yFract="0.53422958"
                           z3="0.04314"
                           zFract="0.00782039"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66846"
                           xFract="0.28313428"
                           y3="4.53391"
                           yFract="0.76939533"
                           z3="1.48513"
                           zFract="0.26922325"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04946"
                           xFract="0.00839326"
                           y3="2.88697"
                           yFract="0.48991295"
                           z3="2.70693"
                           zFract="0.49071024"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52392"
                           xFract="0.25860613"
                           y3="4.63305"
                           yFract="0.78621919"
                           z3="3.96045"
                           zFract="0.71794741"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03878"
                           xFract="0.5156748"
                           y3="5.82006"
                           yFract="0.98765238"
                           z3="5.3724"
                           zFract="0.97390465"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41758"
                           xFract="0.74965437"
                           y3="1.59572"
                           yFract="0.27079045"
                           z3="1.32806"
                           zFract="0.24074972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16394"
                           xFract="0.5369142"
                           y3="0.10256"
                           yFract="0.01740422"
                           z3="2.93097"
                           zFract="0.53132405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58829"
                           xFract="0.77862351"
                           y3="1.65857"
                           yFract="0.28145597"
                           z3="4.2879"
                           zFract="0.7773073"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76613"
                           xFract="0.46940665"
                           y3="3.02973"
                           yFract="0.51413904"
                           z3="5.43928"
                           zFract="0.98602861"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27974"
                           xFract="0.7262632"
                           y3="4.24522"
                           yFract="0.72040523"
                           z3="1.33083"
                           zFract="0.24125187"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.69078"
                           xFract="0.45661991"
                           y3="2.70067"
                           yFract="0.45829822"
                           z3="2.88716"
                           zFract="0.5233822"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39874"
                           xFract="0.74645726"
                           y3="4.2232"
                           yFract="0.71666848"
                           z3="4.08465"
                           zFract="0.74046229"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s1s8;s3;s2s3s4s10;s3s11;s4s8s12;s6s10;s2s4s6s7s8s10s11s12s13;s1s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.741">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.71787"
                           xFract="0.97031094"
                           y3="5.72924"
                           yFract="0.97224041"
                           z3="5.5088"
                           zFract="0.99863114"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51725"
                           xFract="0.25747425"
                           y3="1.30029"
                           yFract="0.22065658"
                           z3="1.33507"
                           zFract="0.24202049"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80569"
                           xFract="0.98521382"
                           y3="0.1931"
                           yFract="0.03276868"
                           z3="2.69418"
                           zFract="0.48839893"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31817"
                           xFract="0.22369078"
                           y3="1.35216"
                           yFract="0.22945881"
                           z3="4.25383"
                           zFract="0.77113112"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20757"
                           xFract="0.03522421"
                           y3="3.14528"
                           yFract="0.53374764"
                           z3="0.04706"
                           zFract="0.008531"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66449"
                           xFract="0.28246058"
                           y3="4.54051"
                           yFract="0.77051534"
                           z3="1.49067"
                           zFract="0.27022754"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05067"
                           xFract="0.0085986"
                           y3="2.88374"
                           yFract="0.48936483"
                           z3="2.70733"
                           zFract="0.49078276"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52749"
                           xFract="0.25921196"
                           y3="4.6270"
                           yFract="0.78519252"
                           z3="3.95678"
                           zFract="0.71728212"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03486"
                           xFract="0.51500959"
                           y3="5.81709"
                           yFract="0.98714838"
                           z3="5.37276"
                           zFract="0.97396991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41707"
                           xFract="0.74956782"
                           y3="1.58619"
                           yFract="0.26917323"
                           z3="1.32532"
                           zFract="0.24025302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16482"
                           xFract="0.53706354"
                           y3="0.1046"
                           yFract="0.01775041"
                           z3="2.93176"
                           zFract="0.53146726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57703"
                           xFract="0.77671271"
                           y3="1.65627"
                           yFract="0.28106566"
                           z3="4.2882"
                           zFract="0.77736168"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76544"
                           xFract="0.46928956"
                           y3="3.02654"
                           yFract="0.5135977"
                           z3="5.43631"
                           zFract="0.98549021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28559"
                           xFract="0.72725593"
                           y3="4.25585"
                           yFract="0.72220911"
                           z3="1.33159"
                           zFract="0.24138964"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.69667"
                           xFract="0.45761943"
                           y3="2.69736"
                           yFract="0.45773652"
                           z3="2.88812"
                           zFract="0.52355623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39187"
                           xFract="0.74529143"
                           y3="4.22738"
                           yFract="0.71737781"
                           z3="4.07937"
                           zFract="0.73950514"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s1s8;s3;s2s3s4s10;s3s11;s4s8s12;s6s10;s2s4s6s7s8s10s11s12s13;s1s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.742">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.72563"
                           xFract="0.9716278"
                           y3="5.72889"
                           yFract="0.97218102"
                           z3="5.50649"
                           zFract="0.99821238"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51948"
                           xFract="0.25785267"
                           y3="1.31049"
                           yFract="0.2223875"
                           z3="1.32662"
                           zFract="0.24048868"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80594"
                           xFract="0.98525624"
                           y3="0.18474"
                           yFract="0.03135"
                           z3="2.70455"
                           zFract="0.4902788"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32292"
                           xFract="0.22449684"
                           y3="1.3589"
                           yFract="0.23060257"
                           z3="4.25603"
                           zFract="0.77152993"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20233"
                           xFract="0.03433499"
                           y3="3.14225"
                           yFract="0.53323345"
                           z3="0.05115"
                           zFract="0.00927243"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65999"
                           xFract="0.28169694"
                           y3="4.54743"
                           yFract="0.77168965"
                           z3="1.4962"
                           zFract="0.27123002"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05259"
                           xFract="0.00892442"
                           y3="2.88116"
                           yFract="0.48892701"
                           z3="2.70746"
                           zFract="0.49080632"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52996"
                           xFract="0.25963111"
                           y3="4.62027"
                           yFract="0.78405045"
                           z3="3.95353"
                           zFract="0.71669296"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03139"
                           xFract="0.51442074"
                           y3="5.81486"
                           yFract="0.98676995"
                           z3="5.37414"
                           zFract="0.97422007"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41592"
                           xFract="0.74937267"
                           y3="1.57695"
                           yFract="0.26760522"
                           z3="1.32203"
                           zFract="0.23965661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16593"
                           xFract="0.5372519"
                           y3="0.10718"
                           yFract="0.01818823"
                           z3="2.93135"
                           zFract="0.53139293"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56528"
                           xFract="0.77471876"
                           y3="1.65391"
                           yFract="0.28066517"
                           z3="4.28853"
                           zFract="0.77742151"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76469"
                           xFract="0.46916229"
                           y3="3.02259"
                           yFract="0.51292739"
                           z3="5.4335"
                           zFract="0.98498081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29155"
                           xFract="0.72826733"
                           y3="4.26658"
                           yFract="0.72402997"
                           z3="1.33344"
                           zFract="0.241725"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.7036"
                           xFract="0.45879544"
                           y3="2.69484"
                           yFract="0.45730888"
                           z3="2.88855"
                           zFract="0.52363418"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38537"
                           xFract="0.7441884"
                           y3="4.23154"
                           yFract="0.71808376"
                           z3="4.07359"
                           zFract="0.73845734"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;s6;s2s4s6s7s8s10s11s12s13;s1s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.743">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.73379"
                           xFract="0.97301254"
                           y3="5.72862"
                           yFract="0.9721352"
                           z3="5.5046"
                           zFract="0.99786977"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52173"
                           xFract="0.2582345"
                           y3="1.32061"
                           yFract="0.22410484"
                           z3="1.31763"
                           zFract="0.23885898"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80562"
                           xFract="0.98520194"
                           y3="0.17498"
                           yFract="0.02969375"
                           z3="2.7149"
                           zFract="0.49215504"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32769"
                           xFract="0.2253063"
                           y3="1.3653"
                           yFract="0.23168864"
                           z3="4.25853"
                           zFract="0.77198313"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19708"
                           xFract="0.03344408"
                           y3="3.13904"
                           yFract="0.53268872"
                           z3="0.05536"
                           zFract="0.01003562"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6550"
                           xFract="0.28085014"
                           y3="4.55458"
                           yFract="0.77290299"
                           z3="1.50166"
                           zFract="0.2722198"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05514"
                           xFract="0.00935715"
                           y3="2.87918"
                           yFract="0.48859101"
                           z3="2.70734"
                           zFract="0.49078457"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53134"
                           xFract="0.25986529"
                           y3="4.61288"
                           yFract="0.78279638"
                           z3="3.95073"
                           zFract="0.71618538"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02833"
                           xFract="0.51390146"
                           y3="5.81336"
                           yFract="0.9865154"
                           z3="5.3765"
                           zFract="0.97464789"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41419"
                           xFract="0.74907909"
                           y3="1.56802"
                           yFract="0.26608981"
                           z3="1.31824"
                           zFract="0.23896956"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.1672"
                           xFract="0.53746742"
                           y3="0.11032"
                           yFract="0.01872108"
                           z3="2.92972"
                           zFract="0.53109745"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55315"
                           xFract="0.77266032"
                           y3="1.65151"
                           yFract="0.2802579"
                           z3="4.28889"
                           zFract="0.77748677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76392"
                           xFract="0.46903162"
                           y3="3.01802"
                           yFract="0.51215187"
                           z3="5.43097"
                           zFract="0.98452217"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29757"
                           xFract="0.72928891"
                           y3="4.27736"
                           yFract="0.72585932"
                           z3="1.33634"
                           zFract="0.24225071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.71155"
                           xFract="0.46014454"
                           y3="2.69316"
                           yFract="0.45702379"
                           z3="2.88838"
                           zFract="0.52360336"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37929"
                           xFract="0.74315663"
                           y3="4.23564"
                           yFract="0.71877952"
                           z3="4.06737"
                           zFract="0.73732979"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;s6;s2s4s6s7s8s10s11s12s13;s1s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.744">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.74232"
                           xFract="0.97446006"
                           y3="5.72843"
                           yFract="0.97210295"
                           z3="5.50306"
                           zFract="0.9975906"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52392"
                           xFract="0.25860613"
                           y3="1.33055"
                           yFract="0.22579164"
                           z3="1.30824"
                           zFract="0.23715677"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80479"
                           xFract="0.98506109"
                           y3="0.16395"
                           yFract="0.02782198"
                           z3="2.72517"
                           zFract="0.49401678"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33243"
                           xFract="0.22611067"
                           y3="1.37133"
                           yFract="0.23271192"
                           z3="4.26125"
                           zFract="0.77247621"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1918"
                           xFract="0.03254807"
                           y3="3.13569"
                           yFract="0.53212023"
                           z3="0.05967"
                           zFract="0.01081693"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64954"
                           xFract="0.27992359"
                           y3="4.56191"
                           yFract="0.77414688"
                           z3="1.50699"
                           zFract="0.27318602"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05826"
                           xFract="0.0098866"
                           y3="2.87777"
                           yFract="0.48835173"
                           z3="2.70699"
                           zFract="0.49072112"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53168"
                           xFract="0.25992299"
                           y3="4.60485"
                           yFract="0.78143371"
                           z3="3.94841"
                           zFract="0.71576481"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02567"
                           xFract="0.51345006"
                           y3="5.81254"
                           yFract="0.98637625"
                           z3="5.37983"
                           zFract="0.97525155"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41194"
                           xFract="0.74869727"
                           y3="1.5594"
                           yFract="0.26462702"
                           z3="1.31399"
                           zFract="0.23819912"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16854"
                           xFract="0.53769481"
                           y3="0.11399"
                           yFract="0.01934387"
                           z3="2.9269"
                           zFract="0.53058624"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54077"
                           xFract="0.77055946"
                           y3="1.64908"
                           yFract="0.27984553"
                           z3="4.28928"
                           zFract="0.77755747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76319"
                           xFract="0.46890774"
                           y3="3.01297"
                           yFract="0.5112949"
                           z3="5.42879"
                           zFract="0.98412699"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30357"
                           xFract="0.7303071"
                           y3="4.28814"
                           yFract="0.72768866"
                           z3="1.34027"
                           zFract="0.24296314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.72048"
                           xFract="0.46165994"
                           y3="2.69231"
                           yFract="0.45687955"
                           z3="2.88755"
                           zFract="0.5234529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37367"
                           xFract="0.74220293"
                           y3="4.23966"
                           yFract="0.7194617"
                           z3="4.06077"
                           zFract="0.73613334"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;s6;s2s4s6s7s8s10s11s12s13;s1s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.745">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.75121"
                           xFract="0.97596867"
                           y3="5.72833"
                           yFract="0.97208598"
                           z3="5.50184"
                           zFract="0.99736944"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52597"
                           xFract="0.25895401"
                           y3="1.34024"
                           yFract="0.22743601"
                           z3="1.29859"
                           zFract="0.23540742"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80351"
                           xFract="0.98484388"
                           y3="0.15182"
                           yFract="0.02576355"
                           z3="2.73531"
                           zFract="0.49585495"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33708"
                           xFract="0.22689976"
                           y3="1.37693"
                           yFract="0.23366223"
                           z3="4.26414"
                           zFract="0.77300011"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18646"
                           xFract="0.03164188"
                           y3="3.13224"
                           yFract="0.53153478"
                           z3="0.06403"
                           zFract="0.01160731"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64368"
                           xFract="0.27892916"
                           y3="4.56934"
                           yFract="0.77540773"
                           z3="1.51211"
                           zFract="0.27411417"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06188"
                           xFract="0.01050091"
                           y3="2.87687"
                           yFract="0.488199"
                           z3="2.70642"
                           zFract="0.49061779"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53105"
                           xFract="0.25981608"
                           y3="4.59621"
                           yFract="0.77996752"
                           z3="3.94665"
                           zFract="0.71544576"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02338"
                           xFract="0.51306145"
                           y3="5.81237"
                           yFract="0.9863474"
                           z3="5.38406"
                           zFract="0.97601837"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40926"
                           xFract="0.74824248"
                           y3="1.55111"
                           yFract="0.26322022"
                           z3="1.30933"
                           zFract="0.23735436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16985"
                           xFract="0.53791712"
                           y3="0.11817"
                           yFract="0.02005321"
                           z3="2.92291"
                           zFract="0.52986294"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52829"
                           xFract="0.76844163"
                           y3="1.64665"
                           yFract="0.27943317"
                           z3="4.28968"
                           zFract="0.77762998"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76255"
                           xFract="0.46879913"
                           y3="3.00759"
                           yFract="0.51038192"
                           z3="5.42707"
                           zFract="0.98381519"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30952"
                           xFract="0.7313168"
                           y3="4.29884"
                           yFract="0.72950443"
                           z3="1.34517"
                           zFract="0.24385141"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.73033"
                           xFract="0.46333146"
                           y3="2.69232"
                           yFract="0.45688124"
                           z3="2.8860"
                           zFract="0.52317192"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36856"
                           xFract="0.74133577"
                           y3="4.24354"
                           yFract="0.72012013"
                           z3="4.05385"
                           zFract="0.73487889"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;s6;s2s4s6s7s8s10s11s12s13;s1s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.746">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7604"
                           xFract="0.9775282"
                           y3="5.72832"
                           yFract="0.97208429"
                           z3="5.50091"
                           zFract="0.99720085"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52783"
                           xFract="0.25926965"
                           y3="1.34959"
                           yFract="0.22902269"
                           z3="1.28882"
                           zFract="0.23363632"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.80181"
                           xFract="0.98455539"
                           y3="0.13875"
                           yFract="0.02354559"
                           z3="2.74527"
                           zFract="0.49766049"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34159"
                           xFract="0.2276651"
                           y3="1.38207"
                           yFract="0.23453448"
                           z3="4.26709"
                           zFract="0.77353488"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18105"
                           xFract="0.03072382"
                           y3="3.12872"
                           yFract="0.53093744"
                           z3="0.06842"
                           zFract="0.01240313"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63746"
                           xFract="0.27787364"
                           y3="4.5768"
                           yFract="0.77667368"
                           z3="1.51694"
                           zFract="0.27498975"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06591"
                           xFract="0.01118479"
                           y3="2.87643"
                           yFract="0.48812434"
                           z3="2.70565"
                           zFract="0.49047821"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52953"
                           xFract="0.25955814"
                           y3="4.58703"
                           yFract="0.77840969"
                           z3="3.94547"
                           zFract="0.71523185"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02144"
                           xFract="0.51273224"
                           y3="5.81276"
                           yFract="0.98641358"
                           z3="5.38912"
                           zFract="0.97693564"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40621"
                           xFract="0.7477249"
                           y3="1.54319"
                           yFract="0.26187621"
                           z3="1.30433"
                           zFract="0.23644797"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17104"
                           xFract="0.53811906"
                           y3="0.1228"
                           yFract="0.02083891"
                           z3="2.91782"
                           zFract="0.52894022"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51584"
                           xFract="0.76632889"
                           y3="1.64423"
                           yFract="0.2790225"
                           z3="4.29008"
                           zFract="0.77770249"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76206"
                           xFract="0.46871598"
                           y3="3.00203"
                           yFract="0.5094384"
                           z3="5.42587"
                           zFract="0.98359765"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31536"
                           xFract="0.73230784"
                           y3="4.30941"
                           yFract="0.73129814"
                           z3="1.3510"
                           zFract="0.24490827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.74105"
                           xFract="0.46515063"
                           y3="2.69319"
                           yFract="0.45702888"
                           z3="2.88367"
                           zFract="0.52274954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36399"
                           xFract="0.74056025"
                           y3="4.24727"
                           yFract="0.72075311"
                           z3="4.04671"
                           zFract="0.73358456"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;;s2s4s6s7s8s10s11s12s13;s1s9s12s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.747">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.76985"
                           xFract="0.97913184"
                           y3="5.72841"
                           yFract="0.97209956"
                           z3="5.50023"
                           zFract="0.99707758"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52942"
                           xFract="0.25953947"
                           y3="1.35852"
                           yFract="0.23053809"
                           z3="1.2791"
                           zFract="0.23187429"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.79975"
                           xFract="0.98420581"
                           y3="0.12492"
                           yFract="0.02119867"
                           z3="2.75497"
                           zFract="0.4994189"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34592"
                           xFract="0.22839989"
                           y3="1.38669"
                           yFract="0.23531848"
                           z3="4.26999"
                           zFract="0.77406059"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17554"
                           xFract="0.02978878"
                           y3="3.12516"
                           yFract="0.53033331"
                           z3="0.07277"
                           zFract="0.01319169"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63092"
                           xFract="0.27676382"
                           y3="4.5842"
                           yFract="0.77792944"
                           z3="1.52143"
                           zFract="0.27580369"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07029"
                           xFract="0.01192807"
                           y3="2.87639"
                           yFract="0.48811755"
                           z3="2.70469"
                           zFract="0.49030418"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52721"
                           xFract="0.25916444"
                           y3="4.57737"
                           yFract="0.77677041"
                           z3="3.94493"
                           zFract="0.71513396"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01982"
                           xFract="0.51245733"
                           y3="5.81366"
                           yFract="0.98656631"
                           z3="5.39491"
                           zFract="0.97798524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40291"
                           xFract="0.7471649"
                           y3="1.53564"
                           yFract="0.26059499"
                           z3="1.29906"
                           zFract="0.23549262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17198"
                           xFract="0.53827857"
                           y3="0.12784"
                           yFract="0.02169419"
                           z3="2.9117"
                           zFract="0.5278308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50359"
                           xFract="0.76425009"
                           y3="1.64181"
                           yFract="0.27861183"
                           z3="4.29047"
                           zFract="0.77777319"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76178"
                           xFract="0.46866847"
                           y3="2.99647"
                           yFract="0.50849488"
                           z3="5.42526"
                           zFract="0.98348707"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32106"
                           xFract="0.73327512"
                           y3="4.31977"
                           yFract="0.73305621"
                           z3="1.35768"
                           zFract="0.24611921"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.75253"
                           xFract="0.46709876"
                           y3="2.69491"
                           yFract="0.45732076"
                           z3="2.88053"
                           zFract="0.52218032"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36001"
                           xFract="0.73988486"
                           y3="4.25082"
                           yFract="0.72135553"
                           z3="4.03943"
                           zFract="0.73226485"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" 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 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;;s2s4s6s8s10s11s12s13;s1s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.748">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7795"
                           xFract="0.98076943"
                           y3="5.7286"
                           yFract="0.9721318"
                           z3="5.49976"
                           zFract="0.99699237"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5307"
                           xFract="0.25975669"
                           y3="1.36694"
                           yFract="0.23196695"
                           z3="1.26959"
                           zFract="0.23015032"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.79735"
                           xFract="0.98379854"
                           y3="0.11053"
                           yFract="0.01875672"
                           z3="2.76438"
                           zFract="0.50112474"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35002"
                           xFract="0.22909566"
                           y3="1.39079"
                           yFract="0.23601424"
                           z3="4.27273"
                           zFract="0.77455729"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1699"
                           xFract="0.02883169"
                           y3="3.12161"
                           yFract="0.52973089"
                           z3="0.07707"
                           zFract="0.01397119"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62415"
                           xFract="0.27561496"
                           y3="4.59147"
                           yFract="0.77916315"
                           z3="1.52552"
                           zFract="0.27654512"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07493"
                           xFract="0.01271547"
                           y3="2.87667"
                           yFract="0.48816507"
                           z3="2.70356"
                           zFract="0.49009933"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5242"
                           xFract="0.25865365"
                           y3="4.5673"
                           yFract="0.77506155"
                           z3="3.94507"
                           zFract="0.71515934"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0185"
                           xFract="0.51223333"
                           y3="5.81498"
                           yFract="0.98679031"
                           z3="5.40134"
                           zFract="0.97915087"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39944"
                           xFract="0.74657605"
                           y3="1.52851"
                           yFract="0.25938505"
                           z3="1.29358"
                           zFract="0.23449921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17258"
                           xFract="0.53838039"
                           y3="0.13321"
                           yFract="0.02260547"
                           z3="2.90463"
                           zFract="0.52654915"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4917"
                           xFract="0.76223238"
                           y3="1.63941"
                           yFract="0.27820455"
                           z3="4.29083"
                           zFract="0.77783845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76177"
                           xFract="0.46866677"
                           y3="2.99106"
                           yFract="0.50757682"
                           z3="5.42529"
                           zFract="0.98349251"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32655"
                           xFract="0.73420676"
                           y3="4.32987"
                           yFract="0.73477016"
                           z3="1.36514"
                           zFract="0.24747156"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.76467"
                           xFract="0.46915889"
                           y3="2.69746"
                           yFract="0.45775349"
                           z3="2.87655"
                           zFract="0.52145883"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35662"
                           xFract="0.73930958"
                           y3="4.25418"
                           yFract="0.72192572"
                           z3="4.03212"
                           zFract="0.73093969"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" 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 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;;s2s4s6s8s10s11s12s13;s1s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.749">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.78926"
                           xFract="0.98242568"
                           y3="5.72888"
                           yFract="0.97217932"
                           z3="5.49948"
                           zFract="0.99694162"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5316"
                           xFract="0.25990941"
                           y3="1.37479"
                           yFract="0.23329908"
                           z3="1.26046"
                           zFract="0.22849524"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.79466"
                           xFract="0.98334205"
                           y3="0.09577"
                           yFract="0.01625197"
                           z3="2.77344"
                           zFract="0.50276713"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35386"
                           xFract="0.2297473"
                           y3="1.39431"
                           yFract="0.23661158"
                           z3="4.27518"
                           zFract="0.77500143"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16413"
                           xFract="0.02785253"
                           y3="3.1181"
                           yFract="0.52913525"
                           z3="0.08126"
                           zFract="0.01473075"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61719"
                           xFract="0.27443386"
                           y3="4.59854"
                           yFract="0.78036291"
                           z3="1.52913"
                           zFract="0.27719954"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07977"
                           xFract="0.01353681"
                           y3="2.87721"
                           yFract="0.4882567"
                           z3="2.70228"
                           zFract="0.48986729"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52064"
                           xFract="0.25804952"
                           y3="4.5569"
                           yFract="0.77329669"
                           z3="3.94593"
                           zFract="0.71531524"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01746"
                           xFract="0.51205684"
                           y3="5.81663"
                           yFract="0.98707032"
                           z3="5.40828"
                           zFract="0.98040895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39591"
                           xFract="0.74597701"
                           y3="1.52183"
                           yFract="0.25825146"
                           z3="1.28796"
                           zFract="0.23348042"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17271"
                           xFract="0.53840245"
                           y3="0.13884"
                           yFract="0.02356087"
                           z3="2.89672"
                           zFract="0.52511523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48031"
                           xFract="0.76029952"
                           y3="1.63704"
                           yFract="0.27780237"
                           z3="4.29116"
                           zFract="0.77789827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76207"
                           xFract="0.46871768"
                           y3="2.98597"
                           yFract="0.50671305"
                           z3="5.42599"
                           zFract="0.9836194"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33181"
                           xFract="0.73509937"
                           y3="4.33962"
                           yFract="0.73642471"
                           z3="1.37329"
                           zFract="0.24894898"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.77735"
                           xFract="0.47131066"
                           y3="2.70083"
                           yFract="0.45832537"
                           z3="2.87172"
                           zFract="0.52058325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35385"
                           xFract="0.73883952"
                           y3="4.25732"
                           yFract="0.72245857"
                           z3="4.02488"
                           zFract="0.72962723"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;;s2s4s6s8s10s11s12s13;s1s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.750">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79906"
                           xFract="0.98408872"
                           y3="5.72926"
                           yFract="0.9722438"
                           z3="5.49937"
                           zFract="0.99692168"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53209"
                           xFract="0.25999257"
                           y3="1.38198"
                           yFract="0.2345192"
                           z3="1.25189"
                           zFract="0.22694168"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7917"
                           xFract="0.98283974"
                           y3="0.08085"
                           yFract="0.01372008"
                           z3="2.78211"
                           zFract="0.50433882"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35742"
                           xFract="0.23035142"
                           y3="1.39727"
                           yFract="0.23711389"
                           z3="4.27721"
                           zFract="0.77536943"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1582"
                           xFract="0.02684622"
                           y3="3.11467"
                           yFract="0.52855318"
                           z3="0.08531"
                           zFract="0.01546493"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61011"
                           xFract="0.2732324"
                           y3="4.60533"
                           yFract="0.78151516"
                           z3="1.53224"
                           zFract="0.27776332"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08471"
                           xFract="0.01437512"
                           y3="2.87793"
                           yFract="0.48837888"
                           z3="2.70085"
                           zFract="0.48960807"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51664"
                           xFract="0.25737073"
                           y3="4.54625"
                           yFract="0.77148941"
                           z3="3.94754"
                           zFract="0.7156071"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01667"
                           xFract="0.51192278"
                           y3="5.81851"
                           yFract="0.98738935"
                           z3="5.41561"
                           zFract="0.98173773"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39244"
                           xFract="0.74538816"
                           y3="1.51563"
                           yFract="0.25719934"
                           z3="1.28226"
                           zFract="0.23244713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17229"
                           xFract="0.53833118"
                           y3="0.14464"
                           yFract="0.02454511"
                           z3="2.88809"
                           zFract="0.52355079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46958"
                           xFract="0.75847866"
                           y3="1.63469"
                           yFract="0.27740358"
                           z3="4.29142"
                           zFract="0.7779454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76276"
                           xFract="0.46883477"
                           y3="2.98136"
                           yFract="0.50593075"
                           z3="5.42739"
                           zFract="0.98387319"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3368"
                           xFract="0.73594617"
                           y3="4.34896"
                           yFract="0.73800969"
                           z3="1.38204"
                           zFract="0.25053518"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79044"
                           xFract="0.47353201"
                           y3="2.70499"
                           yFract="0.45903132"
                           z3="2.86601"
                           zFract="0.51954815"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35168"
                           xFract="0.73847127"
                           y3="4.26025"
                           yFract="0.72295579"
                           z3="4.01783"
                           zFract="0.72834921"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;;s2s4s6s8s10s11s12s13;s1s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.751">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80883"
                           xFract="0.98574667"
                           y3="5.72973"
                           yFract="0.97232356"
                           z3="5.49938"
                           zFract="0.99692349"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53213"
                           xFract="0.25999935"
                           y3="1.38848"
                           yFract="0.23562224"
                           z3="1.24402"
                           zFract="0.22551501"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78852"
                           xFract="0.98230011"
                           y3="0.06594"
                           yFract="0.01118988"
                           z3="2.79038"
                           zFract="0.505838"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36069"
                           xFract="0.23090633"
                           y3="1.39965"
                           yFract="0.23751777"
                           z3="4.27872"
                           zFract="0.77564316"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15211"
                           xFract="0.02581276"
                           y3="3.11136"
                           yFract="0.52799148"
                           z3="0.08917"
                           zFract="0.01616467"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60298"
                           xFract="0.27202246"
                           y3="4.61179"
                           yFract="0.78261141"
                           z3="1.53481"
                           zFract="0.27822921"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08969"
                           xFract="0.01522021"
                           y3="2.87878"
                           yFract="0.48852313"
                           z3="2.6993"
                           zFract="0.48932708"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51234"
                           xFract="0.25664103"
                           y3="4.53542"
                           yFract="0.76965158"
                           z3="3.94991"
                           zFract="0.71603673"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01609"
                           xFract="0.51182436"
                           y3="5.82052"
                           yFract="0.98773044"
                           z3="5.4232"
                           zFract="0.98311363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38912"
                           xFract="0.74482476"
                           y3="1.50994"
                           yFract="0.25623376"
                           z3="1.27654"
                           zFract="0.23141022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.17121"
                           xFract="0.53814791"
                           y3="0.15054"
                           yFract="0.02554633"
                           z3="2.87885"
                           zFract="0.52187577"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45966"
                           xFract="0.75679526"
                           y3="1.63236"
                           yFract="0.27700818"
                           z3="4.29161"
                           zFract="0.77797985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76385"
                           xFract="0.46901974"
                           y3="2.97738"
                           yFract="0.50525535"
                           z3="5.42949"
                           zFract="0.98425388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34148"
                           xFract="0.73674035"
                           y3="4.35784"
                           yFract="0.73951661"
                           z3="1.39128"
                           zFract="0.2522102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8038"
                           xFract="0.47579917"
                           y3="2.70988"
                           yFract="0.45986114"
                           z3="2.85944"
                           zFract="0.51835714"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3501"
                           xFract="0.73820315"
                           y3="4.26296"
                           yFract="0.72341567"
                           z3="4.01107"
                           zFract="0.72712377"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;;s2s4s6s8s10s11s12s13s14;s1s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.752">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81847"
                           xFract="0.98738256"
                           y3="5.73028"
                           yFract="0.9724169"
                           z3="5.49952"
                           zFract="0.99694887"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53169"
                           xFract="0.25992469"
                           y3="1.39425"
                           yFract="0.2366014"
                           z3="1.2370"
                           zFract="0.22424243"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78514"
                           xFract="0.98172653"
                           y3="0.05123"
                           yFract="0.00869363"
                           z3="2.7982"
                           zFract="0.5072556"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36366"
                           xFract="0.23141034"
                           y3="1.40147"
                           yFract="0.23782662"
                           z3="4.27958"
                           zFract="0.77579906"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14584"
                           xFract="0.02474875"
                           y3="3.1082"
                           yFract="0.52745524"
                           z3="0.09281"
                           zFract="0.01682453"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59585"
                           xFract="0.27081251"
                           y3="4.61785"
                           yFract="0.78363978"
                           z3="1.53681"
                           zFract="0.27859177"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09463"
                           xFract="0.01605852"
                           y3="2.87967"
                           yFract="0.48867416"
                           z3="2.69763"
                           zFract="0.48902435"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50786"
                           xFract="0.25588078"
                           y3="4.5245"
                           yFract="0.76779847"
                           z3="3.95307"
                           zFract="0.71660957"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01571"
                           xFract="0.51175987"
                           y3="5.82257"
                           yFract="0.98807832"
                           z3="5.43092"
                           zFract="0.98451311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38607"
                           xFract="0.74430718"
                           y3="1.50479"
                           yFract="0.25535981"
                           z3="1.27086"
                           zFract="0.23038055"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16939"
                           xFract="0.53783906"
                           y3="0.15646"
                           yFract="0.02655094"
                           z3="2.86914"
                           zFract="0.52011555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45066"
                           xFract="0.75526798"
                           y3="1.63004"
                           yFract="0.27661448"
                           z3="4.29171"
                           zFract="0.77799798"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.7654"
                           xFract="0.46928277"
                           y3="2.97414"
                           yFract="0.50470553"
                           z3="5.43229"
                           zFract="0.98476146"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34584"
                           xFract="0.73748024"
                           y3="4.3662"
                           yFract="0.74093529"
                           z3="1.40089"
                           zFract="0.25395229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81728"
                           xFract="0.4780867"
                           y3="2.71547"
                           yFract="0.46080975"
                           z3="2.85202"
                           zFract="0.51701205"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34908"
                           xFract="0.73803006"
                           y3="4.26546"
                           yFract="0.72383991"
                           z3="4.00473"
                           zFract="0.72597446"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;;s2s4s6s8s10s11s12s13s14;s1s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.753">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8279"
                           xFract="0.98898281"
                           y3="5.7309"
                           yFract="0.97252211"
                           z3="5.49974"
                           zFract="0.99698875"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53074"
                           xFract="0.25976347"
                           y3="1.39924"
                           yFract="0.23744819"
                           z3="1.23095"
                           zFract="0.22314569"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7816"
                           xFract="0.9811258"
                           y3="0.03691"
                           yFract="0.00626355"
                           z3="2.80557"
                           zFract="0.50859163"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36634"
                           xFract="0.23186513"
                           y3="1.40274"
                           yFract="0.23804213"
                           z3="4.2797"
                           zFract="0.77582081"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13938"
                           xFract="0.0236525"
                           y3="3.1052"
                           yFract="0.52694614"
                           z3="0.0962"
                           zFract="0.01743906"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5888"
                           xFract="0.26961614"
                           y3="4.62346"
                           yFract="0.78459179"
                           z3="1.53822"
                           zFract="0.27884737"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09948"
                           xFract="0.01688155"
                           y3="2.88055"
                           yFract="0.48882349"
                           z3="2.69587"
                           zFract="0.48870529"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50332"
                           xFract="0.25511036"
                           y3="4.51355"
                           yFract="0.76594028"
                           z3="3.9570"
                           zFract="0.717322"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01551"
                           xFract="0.51172593"
                           y3="5.82457"
                           yFract="0.98841772"
                           z3="5.43866"
                           zFract="0.98591621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38339"
                           xFract="0.74385239"
                           y3="1.5002"
                           yFract="0.2545809"
                           z3="1.26528"
                           zFract="0.22936901"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16677"
                           xFract="0.53739445"
                           y3="0.16232"
                           yFract="0.02754537"
                           z3="2.85909"
                           zFract="0.51829369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44268"
                           xFract="0.75391379"
                           y3="1.62773"
                           yFract="0.27622248"
                           z3="4.29169"
                           zFract="0.77799435"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76742"
                           xFract="0.46962556"
                           y3="2.97175"
                           yFract="0.50429995"
                           z3="5.43577"
                           zFract="0.98539232"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34987"
                           xFract="0.73816412"
                           y3="4.3740"
                           yFract="0.74225893"
                           z3="1.41076"
                           zFract="0.25574152"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83077"
                           xFract="0.48037593"
                           y3="2.72172"
                           yFract="0.46187036"
                           z3="2.84376"
                           zFract="0.51551468"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34861"
                           xFract="0.7379503"
                           y3="4.26774"
                           yFract="0.72422682"
                           z3="3.99891"
                           zFract="0.72491941"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;;s2s4s6s8s10s11s12s13s14;s1s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.754">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83705"
                           xFract="0.99053555"
                           y3="5.73161"
                           yFract="0.97264259"
                           z3="5.50003"
                           zFract="0.99704132"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52927"
                           xFract="0.25951402"
                           y3="1.40344"
                           yFract="0.23816092"
                           z3="1.22599"
                           zFract="0.22224655"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77793"
                           xFract="0.980503"
                           y3="0.02313"
                           yFract="0.00392511"
                           z3="2.81247"
                           zFract="0.50984246"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36876"
                           xFract="0.2322758"
                           y3="1.40352"
                           yFract="0.2381745"
                           z3="4.2790"
                           zFract="0.77569392"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13274"
                           xFract="0.02252571"
                           y3="3.1024"
                           yFract="0.52647099"
                           z3="0.0993"
                           zFract="0.01800103"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58187"
                           xFract="0.26844013"
                           y3="4.62856"
                           yFract="0.78545725"
                           z3="1.53905"
                           zFract="0.27899783"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10417"
                           xFract="0.01767744"
                           y3="2.88137"
                           yFract="0.48896265"
                           z3="2.69402"
                           zFract="0.48836993"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49884"
                           xFract="0.25435011"
                           y3="4.50263"
                           yFract="0.76408718"
                           z3="3.9617"
                           zFract="0.71817401"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01545"
                           xFract="0.51171575"
                           y3="5.82642"
                           yFract="0.98873166"
                           z3="5.44631"
                           zFract="0.987303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38117"
                           xFract="0.74347566"
                           y3="1.49617"
                           yFract="0.25389701"
                           z3="1.25984"
                           zFract="0.22838285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.16328"
                           xFract="0.5368022"
                           y3="0.16806"
                           yFract="0.02851944"
                           z3="2.84881"
                           zFract="0.51643014"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4358"
                           xFract="0.75274626"
                           y3="1.6254"
                           yFract="0.27582708"
                           z3="4.29154"
                           zFract="0.77796716"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.76993"
                           xFract="0.4700515"
                           y3="2.9703"
                           yFract="0.50405389"
                           z3="5.4399"
                           zFract="0.986141"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35355"
                           xFract="0.73878861"
                           y3="4.3812"
                           yFract="0.74348076"
                           z3="1.42078"
                           zFract="0.25755793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84414"
                           xFract="0.48264479"
                           y3="2.72856"
                           yFract="0.4630311"
                           z3="2.83469"
                           zFract="0.51387048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34863"
                           xFract="0.73795369"
                           y3="4.26982"
                           yFract="0.7245798"
                           z3="3.99371"
                           zFract="0.72397676"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;;s2s4s6s8s10s11s12s13s14;s1s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.755">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84584"
                           xFract="0.99202719"
                           y3="5.73239"
                           yFract="0.97277496"
                           z3="5.50038"
                           zFract="0.99710477"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52726"
                           xFract="0.25917292"
                           y3="1.40684"
                           yFract="0.2387379"
                           z3="1.22219"
                           zFract="0.22155769"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77419"
                           xFract="0.97986833"
                           y3="0.01004"
                           yFract="0.00170377"
                           z3="2.81891"
                           zFract="0.51100989"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37095"
                           xFract="0.23264743"
                           y3="1.40383"
                           yFract="0.2382271"
                           z3="4.27742"
                           zFract="0.77540749"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1259"
                           xFract="0.02136497"
                           y3="3.09981"
                           yFract="0.52603147"
                           z3="0.10211"
                           zFract="0.01851042"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5751"
                           xFract="0.26729128"
                           y3="4.6331"
                           yFract="0.78622767"
                           z3="1.53932"
                           zFract="0.27904678"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10866"
                           xFract="0.01843938"
                           y3="2.88208"
                           yFract="0.48908313"
                           z3="2.69211"
                           zFract="0.48802368"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49451"
                           xFract="0.25361532"
                           y3="4.49177"
                           yFract="0.76224426"
                           z3="3.96714"
                           zFract="0.71916017"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01552"
                           xFract="0.51172763"
                           y3="5.82805"
                           yFract="0.98900827"
                           z3="5.45377"
                           zFract="0.98865534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3795"
                           xFract="0.74319227"
                           y3="1.49274"
                           yFract="0.25331495"
                           z3="1.2546"
                           zFract="0.22743295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.15888"
                           xFract="0.53605553"
                           y3="0.17361"
                           yFract="0.02946126"
                           z3="2.83843"
                           zFract="0.51454846"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43006"
                           xFract="0.7517722"
                           y3="1.62305"
                           yFract="0.27542829"
                           z3="4.29122"
                           zFract="0.77790915"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77294"
                           xFract="0.47056229"
                           y3="2.96983"
                           yFract="0.50397413"
                           z3="5.44466"
                           zFract="0.98700389"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3569"
                           xFract="0.73935709"
                           y3="4.38777"
                           yFract="0.74459567"
                           z3="1.43084"
                           zFract="0.2593816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85727"
                           xFract="0.48487292"
                           y3="2.73596"
                           yFract="0.46428686"
                           z3="2.82485"
                           zFract="0.51208669"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34911"
                           xFract="0.73803515"
                           y3="4.27171"
                           yFract="0.72490052"
                           z3="3.98923"
                           zFract="0.72316463"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s6s7;s8;s3;s2s3s4s10;s3s11;s4s8s12;;s2s4s6s8s10s11s12s13s14;s1s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.756">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8542"
                           xFract="0.99344587"
                           y3="5.73323"
                           yFract="0.9729175"
                           z3="5.50076"
                           zFract="0.99717365"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5247"
                           xFract="0.2587385"
                           y3="1.40944"
                           yFract="0.23917911"
                           z3="1.21959"
                           zFract="0.22108636"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77042"
                           xFract="0.97922857"
                           y3="5.89059"
                           yFract="0.99962118"
                           z3="2.82489"
                           zFract="0.51209394"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37295"
                           xFract="0.23298683"
                           y3="1.40374"
                           yFract="0.23821183"
                           z3="4.27493"
                           zFract="0.77495611"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11887"
                           xFract="0.020172"
                           y3="3.09742"
                           yFract="0.52562589"
                           z3="0.10459"
                           zFract="0.01896"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56853"
                           xFract="0.26617636"
                           y3="4.63705"
                           yFract="0.78689798"
                           z3="1.53904"
                           zFract="0.27899602"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11289"
                           xFract="0.0191572"
                           y3="2.88264"
                           yFract="0.48917816"
                           z3="2.69013"
                           zFract="0.48766475"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49041"
                           xFract="0.25291955"
                           y3="4.48102"
                           yFract="0.76042001"
                           z3="3.97329"
                           zFract="0.72027504"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01568"
                           xFract="0.51175478"
                           y3="5.8294"
                           yFract="0.98923736"
                           z3="5.46094"
                           zFract="0.98995511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37848"
                           xFract="0.74301918"
                           y3="1.48989"
                           yFract="0.25283131"
                           z3="1.24959"
                           zFract="0.22652474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.15356"
                           xFract="0.53515274"
                           y3="0.17893"
                           yFract="0.03036406"
                           z3="2.82804"
                           zFract="0.51266497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42548"
                           xFract="0.75099498"
                           y3="1.62066"
                           yFract="0.27502272"
                           z3="4.29071"
                           zFract="0.7778167"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.77644"
                           xFract="0.47115624"
                           y3="2.97039"
                           yFract="0.50406916"
                           z3="5.4500"
                           zFract="0.98797192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35991"
                           xFract="0.73986789"
                           y3="4.39369"
                           yFract="0.74560028"
                           z3="1.44082"
                           zFract="0.26119077"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87007"
                           xFract="0.48704506"
                           y3="2.74387"
                           yFract="0.46562917"
                           z3="2.81427"
                           zFract="0.51016876"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34999"
                           xFract="0.73818448"
                           y3="4.27343"
                           yFract="0.7251924"
                           z3="3.98557"
                           zFract="0.72250115"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s6s7;s8;;s2s4s10;s11;s4s8s12;s3;s2s4s6s8s10s11s12s13s14;s1s3s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.757">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.86207"
                           xFract="0.99478139"
                           y3="5.73413"
                           yFract="0.97307023"
                           z3="5.50116"
                           zFract="0.99724617"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52159"
                           xFract="0.25821074"
                           y3="1.41126"
                           yFract="0.23948796"
                           z3="1.21824"
                           zFract="0.22084163"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76666"
                           xFract="0.97859051"
                           y3="5.87925"
                           yFract="0.9976968"
                           z3="2.83041"
                           zFract="0.51309461"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37481"
                           xFract="0.23330247"
                           y3="1.40331"
                           yFract="0.23813886"
                           z3="4.27149"
                           zFract="0.77433251"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11164"
                           xFract="0.01894508"
                           y3="3.09525"
                           yFract="0.52525765"
                           z3="0.10674"
                           zFract="0.01934975"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56219"
                           xFract="0.26510048"
                           y3="4.64038"
                           yFract="0.78746308"
                           z3="1.53826"
                           zFract="0.27885462"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11684"
                           xFract="0.01982751"
                           y3="2.88302"
                           yFract="0.48924265"
                           z3="2.68811"
                           zFract="0.48729857"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48662"
                           xFract="0.2522764"
                           y3="4.47041"
                           yFract="0.75861951"
                           z3="3.98012"
                           zFract="0.72151317"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01592"
                           xFract="0.51179551"
                           y3="5.83042"
                           yFract="0.98941045"
                           z3="5.46777"
                           zFract="0.99119325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37816"
                           xFract="0.74296487"
                           y3="1.48763"
                           yFract="0.25244779"
                           z3="1.24484"
                           zFract="0.22566366"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.14728"
                           xFract="0.53408703"
                           y3="0.18397"
                           yFract="0.03121934"
                           z3="2.81775"
                           zFract="0.51079961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42208"
                           xFract="0.75041801"
                           y3="1.61822"
                           yFract="0.27460865"
                           z3="4.28998"
                           zFract="0.77768436"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78045"
                           xFract="0.47183673"
                           y3="2.97198"
                           yFract="0.50433898"
                           z3="5.45592"
                           zFract="0.98904509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36259"
                           xFract="0.74032268"
                           y3="4.39894"
                           yFract="0.7464912"
                           z3="1.45062"
                           zFract="0.26296731"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88247"
                           xFract="0.48914931"
                           y3="2.75224"
                           yFract="0.46704955"
                           z3="2.80299"
                           zFract="0.50812393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35123"
                           xFract="0.73839491"
                           y3="4.27499"
                           yFract="0.72545713"
                           z3="3.98279"
                           zFract="0.72199719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s6s7;s8;;s2s4s10;s11;s4s8s12;s3;s2s4s6s8s10s11s12s13s14;s1s3s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.758">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.86938"
                           xFract="0.99602188"
                           y3="5.7351"
                           yFract="0.97323484"
                           z3="5.50156"
                           zFract="0.99731868"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51793"
                           xFract="0.25758964"
                           y3="1.41231"
                           yFract="0.23966614"
                           z3="1.21813"
                           zFract="0.22082169"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76297"
                           xFract="0.97796432"
                           y3="5.86893"
                           yFract="0.99594552"
                           z3="2.8355"
                           zFract="0.51401732"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37657"
                           xFract="0.23360114"
                           y3="1.40261"
                           yFract="0.23802007"
                           z3="4.2671"
                           zFract="0.77353669"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10424"
                           xFract="0.01768932"
                           y3="3.09329"
                           yFract="0.52492504"
                           z3="0.10853"
                           zFract="0.01967424"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55609"
                           xFract="0.26406532"
                           y3="4.64304"
                           yFract="0.78791447"
                           z3="1.53699"
                           zFract="0.2786244"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12045"
                           xFract="0.02044012"
                           y3="2.88319"
                           yFract="0.4892715"
                           z3="2.68605"
                           zFract="0.48692513"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48321"
                           xFract="0.25169773"
                           y3="4.45996"
                           yFract="0.75684617"
                           z3="3.98758"
                           zFract="0.72286552"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01621"
                           xFract="0.51184472"
                           y3="5.83105"
                           yFract="0.98951736"
                           z3="5.47417"
                           zFract="0.99235344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37862"
                           xFract="0.74304293"
                           y3="1.48595"
                           yFract="0.2521627"
                           z3="1.24039"
                           zFract="0.22485697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.14005"
                           xFract="0.53286012"
                           y3="0.18871"
                           yFract="0.0320237"
                           z3="2.80764"
                           zFract="0.50896688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41983"
                           xFract="0.75003619"
                           y3="1.61572"
                           yFract="0.27418441"
                           z3="4.28899"
                           zFract="0.7775049"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78493"
                           xFract="0.47259697"
                           y3="2.9746"
                           yFract="0.50478359"
                           z3="5.46236"
                           zFract="0.99021253"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36494"
                           xFract="0.74072147"
                           y3="4.40352"
                           yFract="0.74726841"
                           z3="1.46012"
                           zFract="0.26468946"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89438"
                           xFract="0.49117042"
                           y3="2.76103"
                           yFract="0.46854119"
                           z3="2.79107"
                           zFract="0.50596308"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35277"
                           xFract="0.73865624"
                           y3="4.27639"
                           yFract="0.72569471"
                           z3="3.98098"
                           zFract="0.72166907"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s6s7;s8;;s2s4s10;s11;s4s8s12;s3;s2s4s6s8s10s11s12s13s14;s1s3s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.759">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87609"
                           xFract="0.99716056"
                           y3="5.73612"
                           yFract="0.97340793"
                           z3="5.50195"
                           zFract="0.99738938"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51375"
                           xFract="0.25688031"
                           y3="1.41263"
                           yFract="0.23972045"
                           z3="1.21925"
                           zFract="0.22102473"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75941"
                           xFract="0.9773602"
                           y3="5.85973"
                           yFract="0.9943843"
                           z3="2.84017"
                           zFract="0.51486389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3783"
                           xFract="0.23389471"
                           y3="1.4017"
                           yFract="0.23786565"
                           z3="4.26178"
                           zFract="0.77257229"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09665"
                           xFract="0.01640131"
                           y3="3.09152"
                           yFract="0.52462467"
                           z3="0.10995"
                           zFract="0.01993165"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55025"
                           xFract="0.26307428"
                           y3="4.6450"
                           yFract="0.78824708"
                           z3="1.53528"
                           zFract="0.27831441"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12371"
                           xFract="0.02099334"
                           y3="2.88314"
                           yFract="0.48926301"
                           z3="2.68398"
                           zFract="0.48654988"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48021"
                           xFract="0.25118864"
                           y3="4.4497"
                           yFract="0.75510507"
                           z3="3.99561"
                           zFract="0.72432119"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01653"
                           xFract="0.51189902"
                           y3="5.83128"
                           yFract="0.98955639"
                           z3="5.4801"
                           zFract="0.99342842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3799"
                           xFract="0.74326015"
                           y3="1.48482"
                           yFract="0.25197094"
                           z3="1.23626"
                           zFract="0.22410829"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.13186"
                           xFract="0.53147029"
                           y3="0.19312"
                           yFract="0.03277207"
                           z3="2.7978"
                           zFract="0.50718309"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4187"
                           xFract="0.74984443"
                           y3="1.61315"
                           yFract="0.27374828"
                           z3="4.28771"
                           zFract="0.77727286"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.78989"
                           xFract="0.47343868"
                           y3="2.97819"
                           yFract="0.5053928"
                           z3="5.4693"
                           zFract="0.99147061"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36699"
                           xFract="0.74106935"
                           y3="4.40743"
                           yFract="0.74793193"
                           z3="1.46923"
                           zFract="0.26634091"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90575"
                           xFract="0.49309988"
                           y3="2.77019"
                           yFract="0.47009563"
                           z3="2.77856"
                           zFract="0.50369528"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35457"
                           xFract="0.7389617"
                           y3="4.27766"
                           yFract="0.72591023"
                           z3="3.98021"
                           zFract="0.72152949"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s6s7;s8;;s2s4s10;s11;s4s8s12;s3;s2s4s6s8s10s11s12s14;s1s3s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.760">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.88215"
                           xFract="0.99818893"
                           y3="5.73721"
                           yFract="0.9735929"
                           z3="5.50232"
                           zFract="0.99745645"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50904"
                           xFract="0.25608103"
                           y3="1.41226"
                           yFract="0.23965766"
                           z3="1.22157"
                           zFract="0.22144529"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75603"
                           xFract="0.97678662"
                           y3="5.85173"
                           yFract="0.99302671"
                           z3="2.84444"
                           zFract="0.51563795"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38005"
                           xFract="0.23419169"
                           y3="1.40065"
                           yFract="0.23768746"
                           z3="4.25556"
                           zFract="0.77144473"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08891"
                           xFract="0.01508785"
                           y3="3.08995"
                           yFract="0.52435825"
                           z3="0.11099"
                           zFract="0.02012018"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54468"
                           xFract="0.26212906"
                           y3="4.64624"
                           yFract="0.78845751"
                           z3="1.53318"
                           zFract="0.27793372"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12659"
                           xFract="0.02148207"
                           y3="2.88285"
                           yFract="0.4892138"
                           z3="2.6819"
                           zFract="0.48617282"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47769"
                           xFract="0.250761"
                           y3="4.43966"
                           yFract="0.7534013"
                           z3="4.00415"
                           zFract="0.72586931"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01687"
                           xFract="0.51195672"
                           y3="5.83108"
                           yFract="0.98952245"
                           z3="5.4855"
                           zFract="0.99440733"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38206"
                           xFract="0.7436267"
                           y3="1.48424"
                           yFract="0.25187252"
                           z3="1.23249"
                           zFract="0.22342486"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.12274"
                           xFract="0.52992265"
                           y3="0.19717"
                           yFract="0.03345935"
                           z3="2.78831"
                           zFract="0.50546275"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41865"
                           xFract="0.74983594"
                           y3="1.6105"
                           yFract="0.27329858"
                           z3="4.2861"
                           zFract="0.776981"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.79529"
                           xFract="0.47435504"
                           y3="2.98272"
                           yFract="0.50616154"
                           z3="5.47673"
                           zFract="0.99281751"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36873"
                           xFract="0.74136462"
                           y3="4.41068"
                           yFract="0.74848345"
                           z3="1.47787"
                           zFract="0.26790717"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91652"
                           xFract="0.49492753"
                           y3="2.77968"
                           yFract="0.47170606"
                           z3="2.76551"
                           zFract="0.50132958"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35657"
                           xFract="0.73930109"
                           y3="4.27879"
                           yFract="0.72610199"
                           z3="3.98053"
                           zFract="0.7215875"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s6s7;s8;;s2s4s10;s11;s4s8s12;s3;s2s4s6s8s10s11s12s14;s1s3s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.761">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.88751"
                           xFract="0.99909851"
                           y3="5.73836"
                           yFract="0.97378806"
                           z3="5.50265"
                           zFract="0.99751627"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50382"
                           xFract="0.2551952"
                           y3="1.41123"
                           yFract="0.23948287"
                           z3="1.22503"
                           zFract="0.22207252"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75289"
                           xFract="0.97625377"
                           y3="5.84498"
                           yFract="0.99188125"
                           z3="2.84833"
                           zFract="0.51634313"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38188"
                           xFract="0.23450223"
                           y3="1.39954"
                           yFract="0.2374991"
                           z3="4.24848"
                           zFract="0.77016127"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08103"
                           xFract="0.01375063"
                           y3="3.08855"
                           yFract="0.52412067"
                           z3="0.11164"
                           zFract="0.02023802"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53937"
                           xFract="0.26122797"
                           y3="4.64672"
                           yFract="0.78853896"
                           z3="1.53071"
                           zFract="0.27748596"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12906"
                           xFract="0.02190122"
                           y3="2.88232"
                           yFract="0.48912386"
                           z3="2.67983"
                           zFract="0.48579758"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47566"
                           xFract="0.25041651"
                           y3="4.42984"
                           yFract="0.75173486"
                           z3="4.01316"
                           zFract="0.72750264"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01721"
                           xFract="0.51201442"
                           y3="5.83044"
                           yFract="0.98941384"
                           z3="5.49033"
                           zFract="0.99528291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38512"
                           xFract="0.74414597"
                           y3="1.48416"
                           yFract="0.25185894"
                           z3="1.22909"
                           zFract="0.22280851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.11272"
                           xFract="0.52822227"
                           y3="0.20085"
                           yFract="0.03408384"
                           z3="2.77923"
                           zFract="0.50381673"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41963"
                           xFract="0.75000225"
                           y3="1.60778"
                           yFract="0.27283701"
                           z3="4.28414"
                           zFract="0.77662569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80111"
                           xFract="0.47534269"
                           y3="2.98811"
                           yFract="0.50707621"
                           z3="5.48461"
                           zFract="0.99424599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37021"
                           xFract="0.74161577"
                           y3="4.41329"
                           yFract="0.74892636"
                           z3="1.48594"
                           zFract="0.26937009"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92664"
                           xFract="0.49664487"
                           y3="2.78943"
                           yFract="0.47336061"
                           z3="2.75198"
                           zFract="0.49887687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35873"
                           xFract="0.73966764"
                           y3="4.2798"
                           yFract="0.72627338"
                           z3="3.9820"
                           zFract="0.72185398"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s6s7;s8;;s2s4s10;s11;s4s8s12;s3;s2s4s6s8s10s11s12s14;s1s3s9s12s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.762">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.89213"
                           xFract="0.99988251"
                           y3="5.73959"
                           yFract="0.97399678"
                           z3="5.50293"
                           zFract="0.99756703"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49811"
                           xFract="0.25422623"
                           y3="1.4096"
                           yFract="0.23920626"
                           z3="1.22957"
                           zFract="0.22289553"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75003"
                           xFract="0.97576843"
                           y3="5.83954"
                           yFract="0.9909581"
                           z3="2.85185"
                           zFract="0.51698123"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38384"
                           xFract="0.23483484"
                           y3="1.39843"
                           yFract="0.23731074"
                           z3="4.2406"
                           zFract="0.76873279"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07303"
                           xFract="0.01239304"
                           y3="3.08731"
                           yFract="0.52391025"
                           z3="0.11189"
                           zFract="0.02028334"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53434"
                           xFract="0.26037439"
                           y3="4.6464"
                           yFract="0.78848466"
                           z3="1.52793"
                           zFract="0.27698201"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1311"
                           xFract="0.0222474"
                           y3="2.88155"
                           yFract="0.48899319"
                           z3="2.6778"
                           zFract="0.48542958"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47416"
                           xFract="0.25016196"
                           y3="4.42026"
                           yFract="0.75010916"
                           z3="4.02255"
                           zFract="0.72920485"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01754"
                           xFract="0.51207042"
                           y3="5.82937"
                           yFract="0.98923227"
                           z3="5.49457"
                           zFract="0.99605154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3891"
                           xFract="0.74482137"
                           y3="1.48455"
                           yFract="0.25192512"
                           z3="1.2261"
                           zFract="0.22226649"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.10184"
                           xFract="0.52637596"
                           y3="0.20414"
                           yFract="0.03464214"
                           z3="2.77062"
                           zFract="0.50225592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42157"
                           xFract="0.75033146"
                           y3="1.60499"
                           yFract="0.27236355"
                           z3="4.28178"
                           zFract="0.77619787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.80731"
                           xFract="0.47639481"
                           y3="2.99428"
                           yFract="0.50812324"
                           z3="5.49292"
                           zFract="0.99575242"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37142"
                           xFract="0.74182111"
                           y3="4.41529"
                           yFract="0.74926576"
                           z3="1.49337"
                           zFract="0.270717"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93607"
                           xFract="0.49824512"
                           y3="2.7994"
                           yFract="0.4750525"
                           z3="2.73804"
                           zFract="0.49634984"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3610"
                           xFract="0.74005286"
                           y3="4.2807"
                           yFract="0.72642611"
                           z3="3.98464"
                           zFract="0.72233256"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s5;s2s4s5s6;s6s7;s8;;s2s4s10;s11;s4s8s12;s3;s2s4s6s8s10s11s12s14;s1s3s9s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.763">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00314"
                           xFract="0.00053285"
                           y3="5.74089"
                           yFract="0.97421739"
                           z3="5.50314"
                           zFract="0.9976051"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49194"
                           xFract="0.25317919"
                           y3="1.40742"
                           yFract="0.23883632"
                           z3="1.2351"
                           zFract="0.223898"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74753"
                           xFract="0.97534419"
                           y3="5.83544"
                           yFract="0.99026233"
                           z3="2.85501"
                           zFract="0.51755407"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38598"
                           xFract="0.235198"
                           y3="1.3974"
                           yFract="0.23713595"
                           z3="4.23199"
                           zFract="0.76717198"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06495"
                           xFract="0.01102188"
                           y3="3.08622"
                           yFract="0.52372528"
                           z3="0.11173"
                           zFract="0.02025433"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52957"
                           xFract="0.25956493"
                           y3="4.64528"
                           yFract="0.7882946"
                           z3="1.52488"
                           zFract="0.2764291"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13267"
                           xFract="0.02251383"
                           y3="2.88057"
                           yFract="0.48882689"
                           z3="2.67583"
                           zFract="0.48507246"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47318"
                           xFract="0.24999566"
                           y3="4.41094"
                           yFract="0.74852757"
                           z3="4.03225"
                           zFract="0.73096326"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01786"
                           xFract="0.51212472"
                           y3="5.82789"
                           yFract="0.98898111"
                           z3="5.49818"
                           zFract="0.99670595"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39401"
                           xFract="0.74565459"
                           y3="1.48536"
                           yFract="0.25206258"
                           z3="1.22354"
                           zFract="0.22180241"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.09016"
                           xFract="0.52439389"
                           y3="0.20705"
                           yFract="0.03513597"
                           z3="2.76254"
                           zFract="0.50079118"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42439"
                           xFract="0.75081001"
                           y3="1.60212"
                           yFract="0.27187652"
                           z3="4.27899"
                           zFract="0.7756921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.81387"
                           xFract="0.47750803"
                           y3="3.00113"
                           yFract="0.50928567"
                           z3="5.50165"
                           zFract="0.99733499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37241"
                           xFract="0.74198911"
                           y3="4.4167"
                           yFract="0.74950503"
                           z3="1.5001"
                           zFract="0.271937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94475"
                           xFract="0.4997181"
                           y3="2.80951"
                           yFract="0.47676815"
                           z3="2.72375"
                           zFract="0.49375936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36334"
                           xFract="0.74044995"
                           y3="4.28149"
                           yFract="0.72656017"
                           z3="3.98848"
                           zFract="0.72302867"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s1s6s7;s8;;s2s4s10;s11;s4s8s12;s3;s2s4s6s8s10s11s12s14;s3s9s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.764">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00618"
                           xFract="0.00104873"
                           y3="5.74228"
                           yFract="0.97445327"
                           z3="5.50327"
                           zFract="0.99762866"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48531"
                           xFract="0.25205409"
                           y3="1.40473"
                           yFract="0.23837983"
                           z3="1.24151"
                           zFract="0.22506"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74544"
                           xFract="0.97498952"
                           y3="5.83273"
                           yFract="0.98980245"
                           z3="2.85784"
                           zFract="0.5180671"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38835"
                           xFract="0.23560018"
                           y3="1.39651"
                           yFract="0.23698492"
                           z3="4.22273"
                           zFract="0.76549333"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05683"
                           xFract="0.00964394"
                           y3="3.08527"
                           yFract="0.52356406"
                           z3="0.11116"
                           zFract="0.020151"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52505"
                           xFract="0.25879789"
                           y3="4.64331"
                           yFract="0.78796029"
                           z3="1.5216"
                           zFract="0.27583451"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13376"
                           xFract="0.0226988"
                           y3="2.87939"
                           yFract="0.48862664"
                           z3="2.67394"
                           zFract="0.48472984"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47275"
                           xFract="0.24992269"
                           y3="4.4019"
                           yFract="0.7469935"
                           z3="4.04217"
                           zFract="0.73276155"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01814"
                           xFract="0.51217224"
                           y3="5.82603"
                           yFract="0.98866548"
                           z3="5.50116"
                           zFract="0.99724617"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39985"
                           xFract="0.74664562"
                           y3="1.48654"
                           yFract="0.25226282"
                           z3="1.22145"
                           zFract="0.22142354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.07776"
                           xFract="0.52228963"
                           y3="0.20954"
                           yFract="0.03555851"
                           z3="2.75504"
                           zFract="0.49943159"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4280"
                           xFract="0.75142262"
                           y3="1.59917"
                           yFract="0.27137591"
                           z3="4.27574"
                           zFract="0.77510295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.82074"
                           xFract="0.47867386"
                           y3="3.00855"
                           yFract="0.51054483"
                           z3="5.51078"
                           zFract="0.99899007"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37321"
                           xFract="0.74212487"
                           y3="4.41758"
                           yFract="0.74965437"
                           z3="1.50605"
                           zFract="0.27301562"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95265"
                           xFract="0.50105872"
                           y3="2.81971"
                           yFract="0.47849907"
                           z3="2.70921"
                           zFract="0.49112356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36572"
                           xFract="0.74085383"
                           y3="4.28218"
                           yFract="0.72667726"
                           z3="3.99352"
                           zFract="0.72394232"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s1s6s7;s8;;s2s4s10;s11;s4s8s12;s3;s2s4s6s8s10s11s12s14;s3s9s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.765">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00839"
                           xFract="0.00142377"
                           y3="5.74376"
                           yFract="0.97470442"
                           z3="5.50328"
                           zFract="0.99763048"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47826"
                           xFract="0.25085772"
                           y3="1.40159"
                           yFract="0.23784698"
                           z3="1.2487"
                           zFract="0.2263634"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74378"
                           xFract="0.97470782"
                           y3="5.83139"
                           yFract="0.98957506"
                           z3="2.86033"
                           zFract="0.51851848"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39099"
                           xFract="0.23604818"
                           y3="1.39582"
                           yFract="0.23686782"
                           z3="4.21293"
                           zFract="0.7637168"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04872"
                           xFract="0.00826769"
                           y3="3.08443"
                           yFract="0.52342152"
                           z3="0.11018"
                           zFract="0.01997335"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52078"
                           xFract="0.25807328"
                           y3="4.64051"
                           yFract="0.78748514"
                           z3="1.51814"
                           zFract="0.27520728"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13434"
                           xFract="0.02279723"
                           y3="2.87804"
                           yFract="0.48839755"
                           z3="2.67215"
                           zFract="0.48440535"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47285"
                           xFract="0.24993966"
                           y3="4.39315"
                           yFract="0.74550865"
                           z3="4.05224"
                           zFract="0.73458703"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01839"
                           xFract="0.51221466"
                           y3="5.82384"
                           yFract="0.98829384"
                           z3="5.50349"
                           zFract="0.99766855"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40659"
                           xFract="0.74778939"
                           y3="1.48802"
                           yFract="0.25251398"
                           z3="1.21984"
                           zFract="0.22113168"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.06475"
                           xFract="0.52008186"
                           y3="0.2116"
                           yFract="0.03590809"
                           z3="2.74815"
                           zFract="0.49818257"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43233"
                           xFract="0.75215741"
                           y3="1.59617"
                           yFract="0.27086681"
                           z3="4.27201"
                           zFract="0.77442677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8279"
                           xFract="0.4798889"
                           y3="3.01641"
                           yFract="0.51187866"
                           z3="0.00392"
                           zFract="0.00071061"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37386"
                           xFract="0.74223517"
                           y3="4.41798"
                           yFract="0.74972225"
                           z3="1.51117"
                           zFract="0.27394377"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95974"
                           xFract="0.50226188"
                           y3="2.82991"
                           yFract="0.48022999"
                           z3="2.69452"
                           zFract="0.48846057"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36809"
                           xFract="0.74125601"
                           y3="4.28279"
                           yFract="0.72678078"
                           z3="3.99975"
                           zFract="0.72507168"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" 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="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s1s6s7;s8;;s2s4s10;s11;s2s6s10;s3s13;s2s4s6s8s10s11s12s14;s3s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.766">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00975"
                           xFract="0.00165456"
                           y3="5.74534"
                           yFract="0.97497255"
                           z3="5.50316"
                           zFract="0.99760872"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47082"
                           xFract="0.24959517"
                           y3="1.39805"
                           yFract="0.23724625"
                           z3="1.25655"
                           zFract="0.22778644"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74262"
                           xFract="0.97451097"
                           y3="5.83143"
                           yFract="0.98958185"
                           z3="2.86249"
                           zFract="0.51891004"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39394"
                           xFract="0.23654879"
                           y3="1.39541"
                           yFract="0.23679825"
                           z3="4.20268"
                           zFract="0.76185868"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04068"
                           xFract="0.00690331"
                           y3="3.08368"
                           yFract="0.52329424"
                           z3="0.10879"
                           zFract="0.01972137"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51673"
                           xFract="0.25738601"
                           y3="4.63685"
                           yFract="0.78686404"
                           z3="1.51452"
                           zFract="0.27455105"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13439"
                           xFract="0.02280571"
                           y3="2.87658"
                           yFract="0.48814979"
                           z3="2.67051"
                           zFract="0.48410805"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47348"
                           xFract="0.25004657"
                           y3="4.38472"
                           yFract="0.74407809"
                           z3="4.06237"
                           zFract="0.73642339"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01859"
                           xFract="0.5122486"
                           y3="5.82136"
                           yFract="0.98787299"
                           z3="5.50516"
                           zFract="0.99797128"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4142"
                           xFract="0.74908079"
                           y3="1.48972"
                           yFract="0.25280246"
                           z3="1.21875"
                           zFract="0.22093409"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.05122"
                           xFract="0.51778585"
                           y3="0.21322"
                           yFract="0.036183"
                           z3="2.74192"
                           zFract="0.4970532"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43725"
                           xFract="0.75299233"
                           y3="1.59311"
                           yFract="0.27034754"
                           z3="4.26779"
                           zFract="0.77366178"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.83529"
                           xFract="0.48114296"
                           y3="3.02458"
                           yFract="0.51326509"
                           z3="0.01376"
                           zFract="0.0024944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3744"
                           xFract="0.74232681"
                           y3="4.41799"
                           yFract="0.74972394"
                           z3="1.51543"
                           zFract="0.27471602"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96596"
                           xFract="0.5033174"
                           y3="2.84003"
                           yFract="0.48194733"
                           z3="2.6798"
                           zFract="0.48579214"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37043"
                           xFract="0.74165311"
                           y3="4.28333"
                           yFract="0.72687241"
                           z3="4.00711"
                           zFract="0.7264059"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" 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="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s1s6s7;s8;;s2s4s10;s11;s2s6s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.767">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01026"
                           xFract="0.0017411"
                           y3="5.74703"
                           yFract="0.97525934"
                           z3="5.50289"
                           zFract="0.99755978"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46301"
                           xFract="0.24826983"
                           y3="1.39418"
                           yFract="0.23658952"
                           z3="1.26492"
                           zFract="0.22930375"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74197"
                           xFract="0.97440066"
                           y3="5.83281"
                           yFract="0.98981603"
                           z3="2.86432"
                           zFract="0.51924178"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39721"
                           xFract="0.2371037"
                           y3="1.39532"
                           yFract="0.23678297"
                           z3="4.19211"
                           zFract="0.75994256"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03276"
                           xFract="0.00555931"
                           y3="3.08301"
                           yFract="0.52318054"
                           z3="0.10699"
                           zFract="0.01939507"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51287"
                           xFract="0.25673097"
                           y3="4.63233"
                           yFract="0.78609701"
                           z3="1.51078"
                           zFract="0.27387307"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13389"
                           xFract="0.02272086"
                           y3="2.87504"
                           yFract="0.48788846"
                           z3="2.66904"
                           zFract="0.48384157"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47462"
                           xFract="0.25024002"
                           y3="4.37665"
                           yFract="0.74270863"
                           z3="4.07247"
                           zFract="0.73825431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01875"
                           xFract="0.51227575"
                           y3="5.81867"
                           yFract="0.9874165"
                           z3="5.50619"
                           zFract="0.998158"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42262"
                           xFract="0.75050965"
                           y3="1.49157"
                           yFract="0.2531164"
                           z3="1.2182"
                           zFract="0.22083438"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.03732"
                           xFract="0.51542704"
                           y3="0.21438"
                           yFract="0.03637985"
                           z3="2.73638"
                           zFract="0.49604892"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44267"
                           xFract="0.75391209"
                           y3="1.59003"
                           yFract="0.26982487"
                           z3="4.26307"
                           zFract="0.77280614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.84289"
                           xFract="0.48243267"
                           y3="3.03291"
                           yFract="0.51467868"
                           z3="0.02391"
                           zFract="0.00433439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3749"
                           xFract="0.74241166"
                           y3="4.4177"
                           yFract="0.74967473"
                           z3="1.51879"
                           zFract="0.27532511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97129"
                           xFract="0.50422189"
                           y3="2.84997"
                           yFract="0.48363413"
                           z3="2.66518"
                           zFract="0.48314183"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37271"
                           xFract="0.74204002"
                           y3="4.28382"
                           yFract="0.72695557"
                           z3="4.01555"
                           zFract="0.7279359"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s1s6s7;s8;;s2s4s10;s11;s2s6s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.768">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00993"
                           xFract="0.0016851"
                           y3="5.74883"
                           yFract="0.97556479"
                           z3="5.50245"
                           zFract="0.99748002"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45488"
                           xFract="0.24689019"
                           y3="1.39002"
                           yFract="0.23588358"
                           z3="1.27368"
                           zFract="0.23089176"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74185"
                           xFract="0.9743803"
                           y3="5.83547"
                           yFract="0.99026743"
                           z3="2.86582"
                           zFract="0.5195137"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40084"
                           xFract="0.23771971"
                           y3="1.39562"
                           yFract="0.23683388"
                           z3="4.18135"
                           zFract="0.757992"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02506"
                           xFract="0.00425263"
                           y3="3.08239"
                           yFract="0.52307533"
                           z3="0.10478"
                           zFract="0.01899444"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50918"
                           xFract="0.25610479"
                           y3="4.62699"
                           yFract="0.78519082"
                           z3="1.50696"
                           zFract="0.27318058"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13282"
                           xFract="0.02253928"
                           y3="2.87348"
                           yFract="0.48762373"
                           z3="2.66779"
                           zFract="0.48361497"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47624"
                           xFract="0.25051493"
                           y3="4.36896"
                           yFract="0.74140365"
                           z3="4.08244"
                           zFract="0.74006167"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01887"
                           xFract="0.51229612"
                           y3="5.81584"
                           yFract="0.98693625"
                           z3="5.50658"
                           zFract="0.9982287"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43178"
                           xFract="0.75206408"
                           y3="1.49349"
                           yFract="0.25344222"
                           z3="1.21821"
                           zFract="0.2208362"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.02319"
                           xFract="0.51302921"
                           y3="0.21503"
                           yFract="0.03649015"
                           z3="2.73156"
                           zFract="0.49517515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44847"
                           xFract="0.75489634"
                           y3="1.58693"
                           yFract="0.2692988"
                           z3="4.25785"
                           zFract="0.77185986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85065"
                           xFract="0.48374952"
                           y3="3.04126"
                           yFract="0.51609565"
                           z3="0.03432"
                           zFract="0.0062215"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37543"
                           xFract="0.7425016"
                           y3="4.4172"
                           yFract="0.74958988"
                           z3="1.52125"
                           zFract="0.27577106"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97568"
                           xFract="0.50496686"
                           y3="2.85965"
                           yFract="0.48527681"
                           z3="2.6508"
                           zFract="0.48053504"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37491"
                           xFract="0.74241336"
                           y3="4.28427"
                           yFract="0.72703193"
                           z3="4.02498"
                           zFract="0.72964536"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s1s6s7;s8;;s2s4s10;s11;s2s6s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.769">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00877"
                           xFract="0.00148825"
                           y3="5.75074"
                           yFract="0.97588892"
                           z3="5.50181"
                           zFract="0.997364"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44645"
                           xFract="0.24545963"
                           y3="1.38564"
                           yFract="0.2351403"
                           z3="1.2827"
                           zFract="0.2325269"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74229"
                           xFract="0.97445497"
                           y3="5.83933"
                           yFract="0.99092246"
                           z3="2.86698"
                           zFract="0.51972399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40481"
                           xFract="0.23839341"
                           y3="1.39635"
                           yFract="0.23695776"
                           z3="4.17054"
                           zFract="0.75603237"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01764"
                           xFract="0.00299347"
                           y3="3.0818"
                           yFract="0.52297521"
                           z3="0.10218"
                           zFract="0.01852311"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50561"
                           xFract="0.25549896"
                           y3="4.62083"
                           yFract="0.78414548"
                           z3="1.50308"
                           zFract="0.27247722"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13118"
                           xFract="0.02226098"
                           y3="2.87197"
                           yFract="0.48736748"
                           z3="2.6668"
                           zFract="0.48343551"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47832"
                           xFract="0.25086791"
                           y3="4.36169"
                           yFract="0.74016995"
                           z3="4.09218"
                           zFract="0.74182733"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01893"
                           xFract="0.5123063"
                           y3="5.81295"
                           yFract="0.98644583"
                           z3="5.50637"
                           zFract="0.99819063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44158"
                           xFract="0.75372712"
                           y3="1.49537"
                           yFract="0.25376126"
                           z3="1.21879"
                           zFract="0.22094134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.00899"
                           xFract="0.5106195"
                           y3="0.21514"
                           yFract="0.03650882"
                           z3="2.72747"
                           zFract="0.49443372"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45453"
                           xFract="0.75592471"
                           y3="1.58384"
                           yFract="0.26877444"
                           z3="4.25214"
                           zFract="0.77082476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.85854"
                           xFract="0.48508844"
                           y3="3.04947"
                           yFract="0.51748887"
                           z3="0.04494"
                           zFract="0.00814669"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37604"
                           xFract="0.74260511"
                           y3="4.4166"
                           yFract="0.74948806"
                           z3="1.52279"
                           zFract="0.27605023"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97909"
                           xFract="0.50554553"
                           y3="2.86896"
                           yFract="0.48685669"
                           z3="2.63679"
                           zFract="0.47799532"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3770"
                           xFract="0.74276802"
                           y3="4.2847"
                           yFract="0.7271049"
                           z3="4.03527"
                           zFract="0.73151072"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s1s6s7;s8;;s2s4s10;s11;s2s6s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.770">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00682"
                           xFract="0.00115734"
                           y3="5.75278"
                           yFract="0.9762351"
                           z3="5.50097"
                           zFract="0.99721172"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43777"
                           xFract="0.24398665"
                           y3="1.3811"
                           yFract="0.23436987"
                           z3="1.29184"
                           zFract="0.23418379"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74328"
                           xFract="0.97462297"
                           y3="5.8443"
                           yFract="0.99176586"
                           z3="2.8678"
                           zFract="0.51987264"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40913"
                           xFract="0.2391265"
                           y3="1.39756"
                           yFract="0.2371631"
                           z3="4.15981"
                           zFract="0.75408724"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01057"
                           xFract="0.00179371"
                           y3="3.08123"
                           yFract="0.52287848"
                           z3="0.09918"
                           zFract="0.01797928"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50212"
                           xFract="0.25490672"
                           y3="4.6139"
                           yFract="0.78296947"
                           z3="1.49916"
                           zFract="0.2717666"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12894"
                           xFract="0.02188086"
                           y3="2.87058"
                           yFract="0.4871316"
                           z3="2.6661"
                           zFract="0.48330861"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48083"
                           xFract="0.25129385"
                           y3="4.35486"
                           yFract="0.73901091"
                           z3="4.10159"
                           zFract="0.74353316"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01894"
                           xFract="0.512308"
                           y3="5.8101"
                           yFract="0.98596219"
                           z3="5.50557"
                           zFract="0.99804561"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45193"
                           xFract="0.75548349"
                           y3="1.49714"
                           yFract="0.25406162"
                           z3="1.21996"
                           zFract="0.22115344"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.99488"
                           xFract="0.50822506"
                           y3="0.21469"
                           yFract="0.03643246"
                           z3="2.72411"
                           zFract="0.49382462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46073"
                           xFract="0.75697684"
                           y3="1.58079"
                           yFract="0.26825686"
                           z3="4.24595"
                           zFract="0.76970264"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8665"
                           xFract="0.48643924"
                           y3="3.05738"
                           yFract="0.51883119"
                           z3="0.05571"
                           zFract="0.01009907"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37683"
                           xFract="0.74273918"
                           y3="4.41602"
                           yFract="0.74938964"
                           z3="1.52345"
                           zFract="0.27616988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98151"
                           xFract="0.5059562"
                           y3="2.87781"
                           yFract="0.48835852"
                           z3="2.62333"
                           zFract="0.4755553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37898"
                           xFract="0.74310403"
                           y3="4.28515"
                           yFract="0.72718127"
                           z3="4.04628"
                           zFract="0.73350661"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s1s6s7;s8;;s2s4s10;s11;s2s6s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.771">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00411"
                           xFract="0.00069746"
                           y3="5.75493"
                           yFract="0.97659995"
                           z3="5.49991"
                           zFract="0.99701957"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42888"
                           xFract="0.24247804"
                           y3="1.37646"
                           yFract="0.23358247"
                           z3="1.30095"
                           zFract="0.23583524"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74482"
                           xFract="0.9748843"
                           y3="5.85025"
                           yFract="0.99277556"
                           z3="2.86828"
                           zFract="0.51995965"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41379"
                           xFract="0.2399173"
                           y3="1.39931"
                           yFract="0.23746007"
                           z3="4.14931"
                           zFract="0.75218381"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00396"
                           xFract="0.000672"
                           y3="3.08065"
                           yFract="0.52278006"
                           z3="0.09582"
                           zFract="0.01737018"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49868"
                           xFract="0.25432296"
                           y3="4.60626"
                           yFract="0.78167298"
                           z3="1.49523"
                           zFract="0.27105417"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12611"
                           xFract="0.02140061"
                           y3="2.86937"
                           yFract="0.48692627"
                           z3="2.66574"
                           zFract="0.48324335"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48371"
                           xFract="0.25178258"
                           y3="4.34851"
                           yFract="0.73793333"
                           z3="4.11057"
                           zFract="0.74516105"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01888"
                           xFract="0.51229781"
                           y3="5.80738"
                           yFract="0.98550061"
                           z3="5.50423"
                           zFract="0.99780269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46271"
                           xFract="0.75731284"
                           y3="1.49869"
                           yFract="0.25432465"
                           z3="1.22174"
                           zFract="0.22147611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.98105"
                           xFract="0.50587814"
                           y3="0.21363"
                           yFract="0.03625258"
                           z3="2.7215"
                           zFract="0.49335148"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46694"
                           xFract="0.75803066"
                           y3="1.5778"
                           yFract="0.26774946"
                           z3="4.23932"
                           zFract="0.76850076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8745"
                           xFract="0.48779682"
                           y3="3.06484"
                           yFract="0.52009713"
                           z3="0.06654"
                           zFract="0.01206232"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37788"
                           xFract="0.74291736"
                           y3="4.41559"
                           yFract="0.74931667"
                           z3="1.52325"
                           zFract="0.27613362"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98291"
                           xFract="0.50619378"
                           y3="2.88609"
                           yFract="0.48976362"
                           z3="2.61056"
                           zFract="0.47324036"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38083"
                           xFract="0.74341797"
                           y3="4.28564"
                           yFract="0.72726442"
                           z3="4.05787"
                           zFract="0.73560763"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" 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="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s5s6;s1s6s7;s8;;s2s4s10;s11;s2s6s10;s3s13;s2s4s6s8s10s11s12s13s14;s3s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.772">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0007"
                           xFract="0.00011879"
                           y3="5.7572"
                           yFract="0.97698516"
                           z3="5.4986"
                           zFract="0.99678209"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41982"
                           xFract="0.24094057"
                           y3="1.37178"
                           yFract="0.23278828"
                           z3="1.3099"
                           zFract="0.23745769"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74691"
                           xFract="0.97523897"
                           y3="5.85704"
                           yFract="0.99392781"
                           z3="2.86841"
                           zFract="0.51998322"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41877"
                           xFract="0.24076239"
                           y3="1.40163"
                           yFract="0.23785377"
                           z3="4.13919"
                           zFract="0.75034926"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.89069"
                           xFract="0.99963815"
                           y3="3.08003"
                           yFract="0.52267484"
                           z3="0.0921"
                           zFract="0.01669582"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49523"
                           xFract="0.2537375"
                           y3="4.59796"
                           yFract="0.78026449"
                           z3="1.49129"
                           zFract="0.27033993"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12269"
                           xFract="0.02082024"
                           y3="2.86844"
                           yFract="0.48676845"
                           z3="2.66577"
                           zFract="0.48324879"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48694"
                           xFract="0.2523307"
                           y3="4.34265"
                           yFract="0.7369389"
                           z3="4.11904"
                           zFract="0.74669649"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01876"
                           xFract="0.51227745"
                           y3="5.80487"
                           yFract="0.98507467"
                           z3="5.5024"
                           zFract="0.99747095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47379"
                           xFract="0.75919309"
                           y3="1.49995"
                           yFract="0.25453847"
                           z3="1.22411"
                           zFract="0.22190574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96766"
                           xFract="0.50360588"
                           y3="0.21192"
                           yFract="0.03596239"
                           z3="2.71961"
                           zFract="0.49300886"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47305"
                           xFract="0.75906751"
                           y3="1.57491"
                           yFract="0.26725903"
                           z3="4.23229"
                           zFract="0.76722636"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.8825"
                           xFract="0.4891544"
                           y3="3.07169"
                           yFract="0.52125956"
                           z3="0.07734"
                           zFract="0.01402014"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37925"
                           xFract="0.74314984"
                           y3="4.41542"
                           yFract="0.74928782"
                           z3="1.52224"
                           zFract="0.27595053"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98328"
                           xFract="0.50625657"
                           y3="2.89372"
                           yFract="0.49105842"
                           z3="2.59867"
                           zFract="0.47108495"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38254"
                           xFract="0.74370815"
                           y3="4.28618"
                           yFract="0.72735605"
                           z3="4.06986"
                           zFract="0.73778117"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s1s6s7;s8;s5;s2s4s10;s11;s2s6s10;s3s5s13;s2s4s6s8s10s11s12s13s14;s3s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.773">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.88948"
                           xFract="0.99943281"
                           y3="5.75958"
                           yFract="0.97738905"
                           z3="5.49704"
                           zFract="0.99649929"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41064"
                           xFract="0.23938275"
                           y3="1.36709"
                           yFract="0.2319924"
                           z3="1.31856"
                           zFract="0.23902757"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.74952"
                           xFract="0.97568188"
                           y3="5.86452"
                           yFract="0.99519715"
                           z3="2.86819"
                           zFract="0.51994334"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42405"
                           xFract="0.2416584"
                           y3="1.40456"
                           yFract="0.23835098"
                           z3="4.12957"
                           zFract="0.74860536"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88519"
                           xFract="0.99870481"
                           y3="3.07936"
                           yFract="0.52256115"
                           z3="0.08804"
                           zFract="0.01595983"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49172"
                           xFract="0.25314186"
                           y3="4.58907"
                           yFract="0.77875587"
                           z3="1.48735"
                           zFract="0.26962569"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11868"
                           xFract="0.02013976"
                           y3="2.86785"
                           yFract="0.48666833"
                           z3="2.66621"
                           zFract="0.48332855"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49047"
                           xFract="0.25292974"
                           y3="4.33732"
                           yFract="0.73603441"
                           z3="4.12692"
                           zFract="0.74812497"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01856"
                           xFract="0.51224351"
                           y3="5.80267"
                           yFract="0.98470133"
                           z3="5.50012"
                           zFract="0.99705763"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48504"
                           xFract="0.76110219"
                           y3="1.50084"
                           yFract="0.2546895"
                           z3="1.22709"
                           zFract="0.22244596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95488"
                           xFract="0.50143714"
                           y3="0.20953"
                           yFract="0.03555682"
                           z3="2.71844"
                           zFract="0.49279677"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47892"
                           xFract="0.76006364"
                           y3="1.57213"
                           yFract="0.26678727"
                           z3="4.22491"
                           zFract="0.76588852"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89045"
                           xFract="0.4905035"
                           y3="3.07779"
                           yFract="0.52229472"
                           z3="0.08804"
                           zFract="0.01595983"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38103"
                           xFract="0.74345191"
                           y3="4.41565"
                           yFract="0.74932685"
                           z3="1.52048"
                           zFract="0.27563148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98264"
                           xFract="0.50614796"
                           y3="2.9006"
                           yFract="0.49222594"
                           z3="2.58779"
                           zFract="0.46911263"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3841"
                           xFract="0.74397288"
                           y3="4.28682"
                           yFract="0.72746466"
                           z3="4.08207"
                           zFract="0.73999459"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s6s7;s8;s5;s2s4s10;s11;s2s6s10;s3s5s13;s2s4s6s8s10s12s13s14;s1s3s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.774">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.88487"
                           xFract="0.99865051"
                           y3="5.76206"
                           yFract="0.9778099"
                           z3="5.49522"
                           zFract="0.99616937"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40139"
                           xFract="0.23781304"
                           y3="1.36247"
                           yFract="0.2312084"
                           z3="1.32681"
                           zFract="0.24052312"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75265"
                           xFract="0.97621304"
                           y3="5.87255"
                           yFract="0.99655983"
                           z3="2.86764"
                           zFract="0.51984363"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4296"
                           xFract="0.24260022"
                           y3="1.40816"
                           yFract="0.2389619"
                           z3="4.1206"
                           zFract="0.74697928"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88037"
                           xFract="0.99788686"
                           y3="3.07861"
                           yFract="0.52243387"
                           z3="0.08366"
                           zFract="0.01516582"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48811"
                           xFract="0.25252925"
                           y3="4.57968"
                           yFract="0.77716241"
                           z3="1.48342"
                           zFract="0.26891327"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11411"
                           xFract="0.01936424"
                           y3="2.86769"
                           yFract="0.48664118"
                           z3="2.6671"
                           zFract="0.48348989"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49426"
                           xFract="0.25357289"
                           y3="4.33252"
                           yFract="0.73521986"
                           z3="4.13414"
                           zFract="0.7494338"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01827"
                           xFract="0.5121943"
                           y3="5.80088"
                           yFract="0.98439757"
                           z3="5.49745"
                           zFract="0.99657362"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49633"
                           xFract="0.76301808"
                           y3="1.50129"
                           yFract="0.25476587"
                           z3="1.23065"
                           zFract="0.22309131"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94287"
                           xFract="0.49939907"
                           y3="0.2064"
                           yFract="0.03502566"
                           z3="2.71795"
                           zFract="0.49270794"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48445"
                           xFract="0.76100207"
                           y3="1.5695"
                           yFract="0.26634097"
                           z3="4.21723"
                           zFract="0.7644963"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.89832"
                           xFract="0.49183903"
                           y3="3.08301"
                           yFract="0.52318054"
                           z3="0.09851"
                           zFract="0.01785782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38329"
                           xFract="0.74383542"
                           y3="4.41636"
                           yFract="0.74944734"
                           z3="1.51805"
                           zFract="0.27519097"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9810"
                           xFract="0.50586965"
                           y3="2.90666"
                           yFract="0.49325431"
                           z3="2.57808"
                           zFract="0.46735241"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38552"
                           xFract="0.74421385"
                           y3="4.28758"
                           yFract="0.72759363"
                           z3="4.0943"
                           zFract="0.74221164"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s6s7;s8;s5;s2s4s10;s11;s2s6s10;s3s5s13;s2s4s6s8s10s12s13s14;s1s3s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.775">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87977"
                           xFract="0.99778505"
                           y3="5.76463"
                           yFract="0.97824602"
                           z3="5.49312"
                           zFract="0.99578868"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3921"
                           xFract="0.23623655"
                           y3="1.35795"
                           yFract="0.23044136"
                           z3="1.33453"
                           zFract="0.2419226"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.75627"
                           xFract="0.97682735"
                           y3="5.88094"
                           yFract="0.99798359"
                           z3="2.86676"
                           zFract="0.51968411"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43541"
                           xFract="0.24358617"
                           y3="1.41245"
                           yFract="0.2396899"
                           z3="4.11237"
                           zFract="0.74548735"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87628"
                           xFract="0.9971928"
                           y3="3.07774"
                           yFract="0.52228624"
                           z3="0.07899"
                           zFract="0.01431925"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48433"
                           xFract="0.25188779"
                           y3="4.56988"
                           yFract="0.77549937"
                           z3="1.47949"
                           zFract="0.26820084"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10897"
                           xFract="0.01849199"
                           y3="2.86801"
                           yFract="0.48669548"
                           z3="2.66849"
                           zFract="0.48374187"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49828"
                           xFract="0.25425508"
                           y3="4.32825"
                           yFract="0.73449525"
                           z3="4.14066"
                           zFract="0.75061574"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01788"
                           xFract="0.51212812"
                           y3="5.79957"
                           yFract="0.98417527"
                           z3="5.49445"
                           zFract="0.99602978"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50751"
                           xFract="0.76491531"
                           y3="1.50125"
                           yFract="0.25475908"
                           z3="1.23479"
                           zFract="0.22384181"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.93176"
                           xFract="0.49751373"
                           y3="0.20248"
                           yFract="0.03436045"
                           z3="2.71811"
                           zFract="0.49273695"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48952"
                           xFract="0.76186244"
                           y3="1.56704"
                           yFract="0.26592351"
                           z3="4.20929"
                           zFract="0.76305694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.90606"
                           xFract="0.49315249"
                           y3="3.0872"
                           yFract="0.52389158"
                           z3="0.10869"
                           zFract="0.01970324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38607"
                           xFract="0.74430718"
                           y3="4.41767"
                           yFract="0.74966964"
                           z3="1.51503"
                           zFract="0.2746435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97841"
                           xFract="0.50543014"
                           y3="2.91184"
                           yFract="0.49413334"
                           z3="2.56964"
                           zFract="0.46582241"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38679"
                           xFract="0.74442937"
                           y3="4.28849"
                           yFract="0.72774806"
                           z3="4.10639"
                           zFract="0.7444033"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s6s7;s8;s5;s2s4s10;s11;s2s6s10;s3s5s13;s2s4s6s8s10s12s13s14;s1s3s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.776">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87426"
                           xFract="0.99685001"
                           y3="5.7673"
                           yFract="0.97869911"
                           z3="5.49072"
                           zFract="0.99535361"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38283"
                           xFract="0.23466345"
                           y3="1.35358"
                           yFract="0.22969978"
                           z3="1.34165"
                           zFract="0.24321331"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76038"
                           xFract="0.9775248"
                           y3="5.88955"
                           yFract="0.99944469"
                           z3="2.86557"
                           zFract="0.51946838"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44143"
                           xFract="0.24460775"
                           y3="1.41749"
                           yFract="0.24054518"
                           z3="4.10501"
                           zFract="0.74415314"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87297"
                           xFract="0.9966311"
                           y3="3.07672"
                           yFract="0.52211314"
                           z3="0.07404"
                           zFract="0.01342192"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48035"
                           xFract="0.25121239"
                           y3="4.55976"
                           yFract="0.77378203"
                           z3="1.47555"
                           zFract="0.2674866"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1033"
                           xFract="0.0175298"
                           y3="2.8689"
                           yFract="0.48684651"
                           z3="2.67039"
                           zFract="0.4840863"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50249"
                           xFract="0.25496951"
                           y3="4.32452"
                           yFract="0.73386227"
                           z3="4.14643"
                           zFract="0.75166173"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01736"
                           xFract="0.51203987"
                           y3="5.79883"
                           yFract="0.98404969"
                           z3="5.49118"
                           zFract="0.995437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51848"
                           xFract="0.76677689"
                           y3="1.50068"
                           yFract="0.25466235"
                           z3="1.23949"
                           zFract="0.22469382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92165"
                           xFract="0.49579808"
                           y3="0.19774"
                           yFract="0.03355608"
                           z3="2.71889"
                           zFract="0.49287834"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49403"
                           xFract="0.76262778"
                           y3="1.56478"
                           yFract="0.26553999"
                           z3="4.20117"
                           zFract="0.76158495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.91364"
                           xFract="0.4944388"
                           y3="3.09027"
                           yFract="0.52441255"
                           z3="0.11848"
                           zFract="0.02147797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38943"
                           xFract="0.74487737"
                           y3="4.41964"
                           yFract="0.75000395"
                           z3="1.51149"
                           zFract="0.27400178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9749"
                           xFract="0.5048345"
                           y3="2.91609"
                           yFract="0.49485456"
                           z3="2.56261"
                           zFract="0.46454802"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38789"
                           xFract="0.74461603"
                           y3="4.28956"
                           yFract="0.72792963"
                           z3="4.11815"
                           zFract="0.74653515"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2s4s6;s6s7;s8;s5;s2s4s10;s11;s2s6s10;s3s5s13;s2s4s6s8s10s12s13s14;s1s3s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.777">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.86843"
                           xFract="0.99586067"
                           y3="5.77005"
                           yFract="0.97916578"
                           z3="5.48801"
                           zFract="0.99486234"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37361"
                           xFract="0.23309883"
                           y3="1.34942"
                           yFract="0.22899384"
                           z3="1.34807"
                           zFract="0.24437712"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76495"
                           xFract="0.97830032"
                           y3="0.00538"
                           yFract="0.00091298"
                           z3="2.86409"
                           zFract="0.51920009"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44766"
                           xFract="0.24566497"
                           y3="1.42331"
                           yFract="0.24153282"
                           z3="4.09861"
                           zFract="0.74299295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8705"
                           xFract="0.99621195"
                           y3="3.0755"
                           yFract="0.52190611"
                           z3="0.06883"
                           zFract="0.01247745"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47611"
                           xFract="0.25049287"
                           y3="4.54941"
                           yFract="0.77202565"
                           z3="1.47159"
                           zFract="0.26676873"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09713"
                           xFract="0.01648276"
                           y3="2.87041"
                           yFract="0.48710276"
                           z3="2.67283"
                           zFract="0.48452862"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50685"
                           xFract="0.25570939"
                           y3="4.32133"
                           yFract="0.73332094"
                           z3="4.15143"
                           zFract="0.75256812"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0167"
                           xFract="0.51192787"
                           y3="5.79872"
                           yFract="0.98403102"
                           z3="5.4877"
                           zFract="0.99480615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52911"
                           xFract="0.76858078"
                           y3="1.49953"
                           yFract="0.2544672"
                           z3="1.24473"
                           zFract="0.22564372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91265"
                           xFract="0.4942708"
                           y3="0.19213"
                           yFract="0.03260407"
                           z3="2.72023"
                           zFract="0.49312126"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49788"
                           xFract="0.76328111"
                           y3="1.56274"
                           yFract="0.26519381"
                           z3="4.19292"
                           zFract="0.7600894"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92105"
                           xFract="0.49569626"
                           y3="3.0921"
                           yFract="0.5247231"
                           z3="0.12779"
                           zFract="0.02316568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3934"
                           xFract="0.74555107"
                           y3="4.42234"
                           yFract="0.75046213"
                           z3="1.50752"
                           zFract="0.2732821"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97054"
                           xFract="0.50409461"
                           y3="2.91939"
                           yFract="0.49541456"
                           z3="2.55706"
                           zFract="0.46354192"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38882"
                           xFract="0.74477385"
                           y3="4.29083"
                           yFract="0.72814515"
                           z3="4.1294"
                           zFract="0.74857454"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" 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="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s6s7;s8;s3s5;s2s4s10;s3s11;s2s6s10;s5s13;s2s4s6s8s10s12s13s14;s1s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.778">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.86237"
                           xFract="0.9948323"
                           y3="5.77287"
                           yFract="0.97964433"
                           z3="5.48497"
                           zFract="0.99431125"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36449"
                           xFract="0.23155119"
                           y3="1.3455"
                           yFract="0.22832862"
                           z3="1.35372"
                           zFract="0.24540135"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.76998"
                           xFract="0.97915391"
                           y3="0.01394"
                           yFract="0.00236559"
                           z3="2.86235"
                           zFract="0.51888466"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45405"
                           xFract="0.24674934"
                           y3="1.42993"
                           yFract="0.24265622"
                           z3="4.09325"
                           zFract="0.74202129"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86891"
                           xFract="0.99594213"
                           y3="3.07404"
                           yFract="0.52165835"
                           z3="0.0634"
                           zFract="0.0114931"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47158"
                           xFract="0.24972414"
                           y3="4.53893"
                           yFract="0.77024722"
                           z3="1.4676"
                           zFract="0.26604543"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09047"
                           xFract="0.01535258"
                           y3="2.87261"
                           yFract="0.48747609"
                           z3="2.67583"
                           zFract="0.48507246"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51135"
                           xFract="0.25647303"
                           y3="4.31867"
                           yFract="0.73286954"
                           z3="4.15564"
                           zFract="0.75333131"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01588"
                           xFract="0.51178872"
                           y3="5.79931"
                           yFract="0.98413115"
                           z3="5.48407"
                           zFract="0.9941481"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53929"
                           xFract="0.77030831"
                           y3="1.4978"
                           yFract="0.25417362"
                           z3="1.25049"
                           zFract="0.22668789"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90483"
                           xFract="0.49294376"
                           y3="0.1856"
                           yFract="0.03149594"
                           z3="2.7221"
                           zFract="0.49346025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50099"
                           xFract="0.76380888"
                           y3="1.56094"
                           yFract="0.26488835"
                           z3="4.18458"
                           zFract="0.75857753"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.92825"
                           xFract="0.49691809"
                           y3="3.09261"
                           yFract="0.52480965"
                           z3="0.13652"
                           zFract="0.02474824"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39799"
                           xFract="0.74632998"
                           y3="4.4258"
                           yFract="0.75104928"
                           z3="1.50322"
                           zFract="0.2725026"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9654"
                           xFract="0.50322237"
                           y3="2.92172"
                           yFract="0.49580996"
                           z3="2.55308"
                           zFract="0.46282043"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38957"
                           xFract="0.74490113"
                           y3="4.29231"
                           yFract="0.7283963"
                           z3="4.1400"
                           zFract="0.7504961"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s7;s8;s3s5;s2s4s10;s3s11;s2s6s10;s5s13;s2s4s6s8s10s12s13s14;s1s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.779">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85617"
                           xFract="0.99378017"
                           y3="5.77577"
                           yFract="0.98013646"
                           z3="5.48159"
                           zFract="0.99369853"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35554"
                           xFract="0.23003239"
                           y3="1.34186"
                           yFract="0.22771092"
                           z3="1.35854"
                           zFract="0.24627511"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.77548"
                           xFract="0.98008724"
                           y3="0.02225"
                           yFract="0.00377578"
                           z3="2.86039"
                           zFract="0.51852936"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4606"
                           xFract="0.24786086"
                           y3="1.43738"
                           yFract="0.24392047"
                           z3="4.08902"
                           zFract="0.74125448"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86821"
                           xFract="0.99582334"
                           y3="3.0723"
                           yFract="0.52136308"
                           z3="0.05776"
                           zFract="0.01047069"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4667"
                           xFract="0.24889602"
                           y3="4.52839"
                           yFract="0.7684586"
                           z3="1.46354"
                           zFract="0.26530944"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08335"
                           xFract="0.01414433"
                           y3="2.87553"
                           yFract="0.48797161"
                           z3="2.67942"
                           zFract="0.48572325"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51596"
                           xFract="0.25725534"
                           y3="4.31655"
                           yFract="0.73250978"
                           z3="4.15903"
                           zFract="0.75394584"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01487"
                           xFract="0.51161733"
                           y3="5.80067"
                           yFract="0.98436194"
                           z3="5.48036"
                           zFract="0.99347556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54892"
                           xFract="0.7719425"
                           y3="1.49548"
                           yFract="0.25377992"
                           z3="1.25673"
                           zFract="0.22781907"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89823"
                           xFract="0.49182375"
                           y3="0.17811"
                           yFract="0.03022491"
                           z3="2.72444"
                           zFract="0.49388444"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50326"
                           xFract="0.76419409"
                           y3="1.55939"
                           yFract="0.26462532"
                           z3="4.17621"
                           zFract="0.75706022"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.93522"
                           xFract="0.49810088"
                           y3="3.09172"
                           yFract="0.52465861"
                           z3="0.14459"
                           zFract="0.02621117"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40321"
                           xFract="0.74721581"
                           y3="4.43006"
                           yFract="0.7517722"
                           z3="1.49866"
                           zFract="0.27167596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95957"
                           xFract="0.50223303"
                           y3="2.92309"
                           yFract="0.49604245"
                           z3="2.55071"
                           zFract="0.4623908"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39011"
                           xFract="0.74499276"
                           y3="4.29402"
                           yFract="0.72868649"
                           z3="4.14982"
                           zFract="0.75227626"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s7;s8;s3s5;s2s4s10;s3s11;s2s6s10;s5s13;s2s4s6s8s10s12s13s14;s1s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.780">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84992"
                           xFract="0.99271956"
                           y3="5.77874"
                           yFract="0.98064046"
                           z3="5.47784"
                           zFract="0.99301873"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34681"
                           xFract="0.22855093"
                           y3="1.33852"
                           yFract="0.22714413"
                           z3="1.36249"
                           zFract="0.24699117"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.78145"
                           xFract="0.98110034"
                           y3="0.03017"
                           yFract="0.00511979"
                           z3="2.85825"
                           zFract="0.51814142"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46729"
                           xFract="0.24899614"
                           y3="1.44569"
                           yFract="0.24533066"
                           z3="4.08596"
                           zFract="0.74069977"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86842"
                           xFract="0.99585897"
                           y3="3.07022"
                           yFract="0.52101011"
                           z3="0.05195"
                           zFract="0.00941746"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46147"
                           xFract="0.2480085"
                           y3="4.51788"
                           yFract="0.76667507"
                           z3="1.4594"
                           zFract="0.26455894"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0758"
                           xFract="0.01286311"
                           y3="2.87924"
                           yFract="0.48860119"
                           z3="2.6836"
                           zFract="0.486481"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52065"
                           xFract="0.25805122"
                           y3="4.31496"
                           yFract="0.73223996"
                           z3="4.16161"
                           zFract="0.75441354"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01365"
                           xFract="0.51141029"
                           y3="5.80284"
                           yFract="0.98473018"
                           z3="5.47661"
                           zFract="0.99279576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55787"
                           xFract="0.7734613"
                           y3="1.49258"
                           yFract="0.2532878"
                           z3="1.26344"
                           zFract="0.22903546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.8929"
                           xFract="0.49091926"
                           y3="0.16963"
                           yFract="0.02878587"
                           z3="2.72722"
                           zFract="0.4943884"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50463"
                           xFract="0.76442658"
                           y3="1.55813"
                           yFract="0.2644115"
                           z3="4.16786"
                           zFract="0.75554654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94196"
                           xFract="0.49924465"
                           y3="3.08936"
                           yFract="0.52425813"
                           z3="0.15194"
                           zFract="0.02754357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.40902"
                           xFract="0.74820175"
                           y3="4.43511"
                           yFract="0.75262917"
                           z3="1.49391"
                           zFract="0.27081489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95312"
                           xFract="0.50113848"
                           y3="2.92351"
                           yFract="0.49611372"
                           z3="2.54999"
                           zFract="0.46226028"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39044"
                           xFract="0.74504876"
                           y3="4.29598"
                           yFract="0.72901909"
                           z3="4.15872"
                           zFract="0.75388965"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s7;s8;s3s5;s2s4s10;s3s11;s2s6s10;s5s13;s2s4s6s8s10s12s13s14;s1s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.781">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84371"
                           xFract="0.99166574"
                           y3="5.78178"
                           yFract="0.98115634"
                           z3="5.4737"
                           zFract="0.99226824"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33837"
                           xFract="0.22711867"
                           y3="1.33554"
                           yFract="0.22663843"
                           z3="1.36553"
                           zFract="0.24754226"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.7879"
                           xFract="0.98219489"
                           y3="0.03758"
                           yFract="0.00637725"
                           z3="2.85599"
                           zFract="0.51773173"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47409"
                           xFract="0.25015008"
                           y3="1.45487"
                           yFract="0.24688849"
                           z3="4.08412"
                           zFract="0.74036622"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86956"
                           xFract="0.99605243"
                           y3="3.06775"
                           yFract="0.52059095"
                           z3="0.04597"
                           zFract="0.00833341"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45587"
                           xFract="0.24705819"
                           y3="4.50748"
                           yFract="0.76491022"
                           z3="1.45516"
                           zFract="0.26379032"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06787"
                           xFract="0.0115174"
                           y3="2.88374"
                           yFract="0.48936483"
                           z3="2.68839"
                           zFract="0.48734933"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52542"
                           xFract="0.25886068"
                           y3="4.31391"
                           yFract="0.73206178"
                           z3="4.16338"
                           zFract="0.75473441"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0122"
                           xFract="0.51116423"
                           y3="5.80588"
                           yFract="0.98524606"
                           z3="5.4729"
                           zFract="0.99212321"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.56605"
                           xFract="0.77484943"
                           y3="1.48912"
                           yFract="0.25270064"
                           z3="1.27058"
                           zFract="0.23032979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.88883"
                           xFract="0.49022859"
                           y3="0.16015"
                           yFract="0.02717713"
                           z3="2.73037"
                           zFract="0.49495943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5050"
                           xFract="0.76448936"
                           y3="1.55716"
                           yFract="0.26424689"
                           z3="4.15959"
                           zFract="0.75404736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.94846"
                           xFract="0.50034768"
                           y3="3.08549"
                           yFract="0.5236014"
                           z3="0.15851"
                           zFract="0.02873457"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4154"
                           xFract="0.74928443"
                           y3="4.44094"
                           yFract="0.75361851"
                           z3="1.48906"
                           zFract="0.26993568"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94616"
                           xFract="0.49995738"
                           y3="2.92301"
                           yFract="0.49602887"
                           z3="2.55095"
                           zFract="0.46243431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39051"
                           xFract="0.74506064"
                           y3="4.29819"
                           yFract="0.72939413"
                           z3="4.16661"
                           zFract="0.75531994"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
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                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
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                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s7;s8;s3s5;s2s4s10;s3s11;s2s6s10;s5s13;s2s4s6s8s10s12s13s14;s1s9s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.782">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atom elementType="Cu"
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                           xFract="0.99063567"
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                           yFract="0.9816858"
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                           y3="1.33295"
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                           z3="1.36762"
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                           xFract="0.9833726"
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                           z3="4.08355"
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                           xFract="0.99640031"
                           y3="3.06485"
                           yFract="0.52009883"
                           z3="0.03985"
                           zFract="0.00722398"/>
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                           xFract="0.24604"
                           y3="4.49726"
                           yFract="0.7631759"
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                           zFract="0.26299812"/>
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                           xFract="0.01011061"
                           y3="2.88909"
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                           xFract="0.25967693"
                           y3="4.31338"
                           yFract="0.73197184"
                           z3="4.16434"
                           zFract="0.75490844"/>
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                           x3="3.0105"
                           xFract="0.51087574"
                           y3="5.80981"
                           yFract="0.98591298"
                           z3="5.46928"
                           zFract="0.99146698"/>
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                           x3="4.57336"
                           xFract="0.77608992"
                           y3="1.48511"
                           yFract="0.25202016"
                           z3="1.27813"
                           zFract="0.23169845"/>
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                           id="a11"
                           x3="2.88602"
                           xFract="0.48975174"
                           y3="0.14964"
                           yFract="0.0253936"
                           z3="2.73386"
                           zFract="0.49559209"/>
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                           id="a12"
                           x3="4.50431"
                           xFract="0.76437227"
                           y3="1.55648"
                           yFract="0.2641315"
                           z3="4.15145"
                           zFract="0.75257175"/>
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                           id="a13"
                           x3="2.95471"
                           xFract="0.5014083"
                           y3="3.08007"
                           yFract="0.52268163"
                           z3="0.16424"
                           zFract="0.0297733"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4223"
                           xFract="0.75045534"
                           y3="4.4475"
                           yFract="0.75473173"
                           z3="1.48416"
                           zFract="0.26904741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93878"
                           xFract="0.49870501"
                           y3="2.92162"
                           yFract="0.49579299"
                           z3="2.55358"
                           zFract="0.46291107"/>
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                           id="a16"
                           x3="4.39032"
                           xFract="0.7450284"
                           y3="4.30065"
                           yFract="0.72981158"
                           z3="4.17337"
                           zFract="0.75654539"/>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
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                     <bond atomRefs2="a5 a14" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s7;s8;s3s5;s2s4s10;s3s11;s2s6s10;s5s13;s2s4s6s8s10s12s13s14;s1s9s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               <molecule id="calculation.position.783">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="5.78809"
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                           xFract="0.2244612"
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                           xFract="0.98464024"
                           y3="0.05036"
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                           z3="0.03362"
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                           xFract="0.24495902"
                           y3="4.4873"
                           yFract="0.76148571"
                           z3="1.44626"
                           zFract="0.26217693"/>
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                           xFract="0.0086512"
                           y3="2.89529"
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                           z3="2.69978"
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                           x3="1.53509"
                           xFract="0.26050166"
                           y3="4.31338"
                           yFract="0.73197184"
                           z3="4.16451"
                           zFract="0.75493925"/>
                     <atom elementType="Cu"
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                           x3="3.00852"
                           xFract="0.51053974"
                           y3="5.81468"
                           yFract="0.9867394"
                           z3="5.46582"
                           zFract="0.99083976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5797"
                           xFract="0.7771658"
                           y3="1.48059"
                           yFract="0.25125312"
                           z3="1.28604"
                           zFract="0.23313237"/>
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                           id="a11"
                           x3="2.88445"
                           xFract="0.48948532"
                           y3="0.13813"
                           yFract="0.02344038"
                           z3="2.73765"
                           zFract="0.49627914"/>
                     <atom elementType="Cu"
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                           x3="4.5025"
                           xFract="0.76406512"
                           y3="1.55611"
                           yFract="0.26406871"
                           z3="4.14349"
                           zFract="0.75112876"/>
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                           id="a13"
                           x3="2.96073"
                           xFract="0.50242988"
                           y3="3.07308"
                           yFract="0.52149544"
                           z3="0.16911"
                           zFract="0.03065613"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42964"
                           xFract="0.75170093"
                           y3="4.45473"
                           yFract="0.75595865"
                           z3="1.47926"
                           zFract="0.26815915"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9311"
                           xFract="0.49740173"
                           y3="2.9194"
                           yFract="0.49541626"
                           z3="2.55784"
                           zFract="0.46368332"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38981"
                           xFract="0.74494185"
                           y3="4.30337"
                           yFract="0.73027316"
                           z3="4.17891"
                           zFract="0.75754968"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s7;s8;s3s5;s2s4s10;s3s11;s2s6s10;s5s13;s2s4s6s8s10s12s13s14;s1s9s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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                           yFract="0.73206178"
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                           yFract="0.25040802"
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                           z3="0.1731"
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                           xFract="0.7530093"
                           y3="4.46257"
                           yFract="0.75728908"
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                           z3="2.56367"
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                           xFract="0.74480101"
                           y3="4.30633"
                           yFract="0.73077547"
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                           zFract="0.75832193"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82114"
                           xFract="0.98783565"
                           y3="5.79479"
                           yFract="0.98336411"
                           z3="5.45271"
                           zFract="0.98846319"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30929"
                           xFract="0.22218386"
                           y3="1.32794"
                           yFract="0.22534873"
                           z3="1.36817"
                           zFract="0.24802083"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.81883"
                           xFract="0.98744365"
                           y3="0.05967"
                           yFract="0.01012588"
                           z3="2.84721"
                           zFract="0.5161401"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50226"
                           xFract="0.25493048"
                           y3="1.49999"
                           yFract="0.25454526"
                           z3="4.08946"
                           zFract="0.74133425"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8829"
                           xFract="0.9983162"
                           y3="3.05307"
                           yFract="0.51809979"
                           z3="0.02089"
                           zFract="0.00378692"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42977"
                           xFract="0.24262907"
                           y3="4.46845"
                           yFract="0.7582869"
                           z3="1.43666"
                           zFract="0.26043665"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03309"
                           xFract="0.00561531"
                           y3="2.91019"
                           yFract="0.49385334"
                           z3="2.71349"
                           zFract="0.49189944"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54485"
                           xFract="0.26215791"
                           y3="4.31496"
                           yFract="0.73223996"
                           z3="4.16259"
                           zFract="0.7545912"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.00366"
                           xFract="0.50971501"
                           y3="5.82722"
                           yFract="0.98886742"
                           z3="5.4596"
                           zFract="0.9897122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58911"
                           xFract="0.77876266"
                           y3="1.47023"
                           yFract="0.24949505"
                           z3="1.30283"
                           zFract="0.23617605"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.88483"
                           xFract="0.4895498"
                           y3="0.11225"
                           yFract="0.0190486"
                           z3="2.74596"
                           zFract="0.49778557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.49531"
                           xFract="0.76284499"
                           y3="1.55624"
                           yFract="0.26409077"
                           z3="4.12832"
                           zFract="0.74837876"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97202"
                           xFract="0.50434577"
                           y3="3.05446"
                           yFract="0.51833567"
                           z3="0.17621"
                           zFract="0.03194322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44531"
                           xFract="0.75436009"
                           y3="4.4709"
                           yFract="0.75870266"
                           z3="1.46966"
                           zFract="0.26641886"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91528"
                           xFract="0.4947171"
                           y3="2.91268"
                           yFract="0.49427589"
                           z3="2.57098"
                           zFract="0.46606533"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38777"
                           xFract="0.74459567"
                           y3="4.30952"
                           yFract="0.7313168"
                           z3="4.18609"
                           zFract="0.75885126"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s7;s8;s3s5;s2s4s10;s3s11;s2s6s10;s5s13;s2s4s6s8s10s12s13s14;s1s9s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.786">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81652"
                           xFract="0.98705165"
                           y3="5.79831"
                           yFract="0.98396145"
                           z3="5.44624"
                           zFract="0.98729031"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30367"
                           xFract="0.22123016"
                           y3="1.32733"
                           yFract="0.22524521"
                           z3="1.36647"
                           zFract="0.24771266"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.82788"
                           xFract="0.98897942"
                           y3="0.06279"
                           yFract="0.01065534"
                           z3="2.84555"
                           zFract="0.51583917"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50942"
                           xFract="0.25614551"
                           y3="1.5131"
                           yFract="0.25677"
                           z3="4.09392"
                           zFract="0.74214275"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88818"
                           xFract="0.99921221"
                           y3="3.04801"
                           yFract="0.51724112"
                           z3="0.01445"
                           zFract="0.00261949"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42253"
                           xFract="0.24140046"
                           y3="4.45972"
                           yFract="0.75680544"
                           z3="1.43157"
                           zFract="0.25951394"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02393"
                           xFract="0.00406087"
                           y3="2.91882"
                           yFract="0.49531783"
                           z3="2.72112"
                           zFract="0.4932826"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54971"
                           xFract="0.26298264"
                           y3="4.31653"
                           yFract="0.73250639"
                           z3="4.16059"
                           zFract="0.75422864"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.00077"
                           xFract="0.50922458"
                           y3="5.83488"
                           yFract="0.9901673"
                           z3="5.45698"
                           zFract="0.98923725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59202"
                           xFract="0.77925648"
                           y3="1.46451"
                           yFract="0.24852438"
                           z3="1.3116"
                           zFract="0.23776587"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.88663"
                           xFract="0.48985526"
                           y3="0.09805"
                           yFract="0.01663889"
                           z3="2.75037"
                           zFract="0.49858501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48988"
                           xFract="0.76192353"
                           y3="1.5567"
                           yFract="0.26416883"
                           z3="4.1212"
                           zFract="0.74708805"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97729"
                           xFract="0.50524008"
                           y3="3.04293"
                           yFract="0.51637905"
                           z3="0.17845"
                           zFract="0.03234928"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.45343"
                           xFract="0.75573804"
                           y3="4.47963"
                           yFract="0.76018413"
                           z3="1.4650"
                           zFract="0.2655741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90739"
                           xFract="0.49337819"
                           y3="2.90835"
                           yFract="0.4935411"
                           z3="2.57964"
                           zFract="0.46763521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38617"
                           xFract="0.74432415"
                           y3="4.31292"
                           yFract="0.73189378"
                           z3="4.18765"
                           zFract="0.75913406"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2s4s6;s7;s8;s3s5;s2s4s10;s3s11;s2s6s10;s5s13;s2s4s6s8s10s12s13s14;s1s9s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.787">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81248"
                           xFract="0.98636607"
                           y3="5.80196"
                           yFract="0.98458085"
                           z3="5.43927"
                           zFract="0.98602679"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29891"
                           xFract="0.22042239"
                           y3="1.32731"
                           yFract="0.22524182"
                           z3="1.36389"
                           zFract="0.24724496"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.83745"
                           xFract="0.99060343"
                           y3="0.06482"
                           yFract="0.01099982"
                           z3="2.84432"
                           zFract="0.5156162"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51653"
                           xFract="0.25735207"
                           y3="1.52671"
                           yFract="0.25907959"
                           z3="4.09955"
                           zFract="0.74316335"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00124"
                           xFract="0.00021043"
                           y3="3.04237"
                           yFract="0.51628402"
                           z3="0.00801"
                           zFract="0.00145205"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41514"
                           xFract="0.24014639"
                           y3="4.45154"
                           yFract="0.75541731"
                           z3="1.4263"
                           zFract="0.2585586"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01474"
                           xFract="0.00250135"
                           y3="2.92815"
                           yFract="0.49690112"
                           z3="2.72918"
                           zFract="0.49474371"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55451"
                           xFract="0.26379719"
                           y3="4.3186"
                           yFract="0.73285766"
                           z3="4.15797"
                           zFract="0.75375369"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99757"
                           xFract="0.50868155"
                           y3="5.84341"
                           yFract="0.99161483"
                           z3="5.45475"
                           zFract="0.988833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59366"
                           xFract="0.77953479"
                           y3="1.45854"
                           yFract="0.24751128"
                           z3="1.32055"
                           zFract="0.23938832"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.88938"
                           xFract="0.49032193"
                           y3="0.08315"
                           yFract="0.01411039"
                           z3="2.75489"
                           zFract="0.4994044"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48325"
                           xFract="0.76079843"
                           y3="1.5574"
                           yFract="0.26428762"
                           z3="4.11448"
                           zFract="0.74586985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98231"
                           xFract="0.50609196"
                           y3="3.03004"
                           yFract="0.51419164"
                           z3="0.17986"
                           zFract="0.03260489"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.46157"
                           xFract="0.75711938"
                           y3="4.48861"
                           yFract="0.76170801"
                           z3="1.46047"
                           zFract="0.26475291"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89968"
                           xFract="0.49206982"
                           y3="2.9035"
                           yFract="0.49271806"
                           z3="2.58948"
                           zFract="0.469419"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38415"
                           xFract="0.74398136"
                           y3="4.31649"
                           yFract="0.7324996"
                           z3="4.18785"
                           zFract="0.75917031"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s8;s3;s2s4s10;s3s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s1s9s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.788">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80913"
                           xFract="0.98579758"
                           y3="5.80575"
                           yFract="0.985224"
                           z3="5.43182"
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                     <atom elementType="Cu"
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                           x3="1.29511"
                           xFract="0.21977754"
                           y3="1.32791"
                           yFract="0.22534363"
                           z3="1.36047"
                           zFract="0.24662498"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.8475"
                           xFract="0.99230889"
                           y3="0.06571"
                           yFract="0.01115085"
                           z3="2.84361"
                           zFract="0.51548749"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52354"
                           xFract="0.25854165"
                           y3="1.54064"
                           yFract="0.26144348"
                           z3="4.10626"
                           zFract="0.74437974"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00758"
                           xFract="0.00128631"
                           y3="3.03616"
                           yFract="0.51523019"
                           z3="0.00159"
                           zFract="0.00028823"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40773"
                           xFract="0.23888893"
                           y3="4.4440"
                           yFract="0.75413779"
                           z3="1.42084"
                           zFract="0.25756881"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00562"
                           xFract="0.0009537"
                           y3="2.93806"
                           yFract="0.49858282"
                           z3="2.73759"
                           zFract="0.49626827"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55922"
                           xFract="0.26459647"
                           y3="4.32116"
                           yFract="0.73329209"
                           z3="4.15483"
                           zFract="0.75318447"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99408"
                           xFract="0.5080893"
                           y3="5.85273"
                           yFract="0.99319641"
                           z3="5.45299"
                           zFract="0.98851394"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59402"
                           xFract="0.77959588"
                           y3="1.45239"
                           yFract="0.24646764"
                           z3="1.32959"
                           zFract="0.24102708"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89296"
                           xFract="0.49092945"
                           y3="0.06771"
                           yFract="0.01149025"
                           z3="2.75945"
                           zFract="0.50023103"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47546"
                           xFract="0.75947649"
                           y3="1.5583"
                           yFract="0.26444035"
                           z3="4.1082"
                           zFract="0.74473142"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98707"
                           xFract="0.50689972"
                           y3="3.01594"
                           yFract="0.5117989"
                           z3="0.18048"
                           zFract="0.03271728"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.46959"
                           xFract="0.75848036"
                           y3="4.49769"
                           yFract="0.76324887"
                           z3="1.45606"
                           zFract="0.26395347"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8923"
                           xFract="0.49081744"
                           y3="2.89825"
                           yFract="0.49182715"
                           z3="2.60029"
                           zFract="0.47137862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38168"
                           xFract="0.74356221"
                           y3="4.32018"
                           yFract="0.73312579"
                           z3="4.18672"
                           zFract="0.75896547"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;s2s4s6;s7;s8;s3;s2s4s10;s3s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s1s9s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.789">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80651"
                           xFract="0.98535297"
                           y3="5.80967"
                           yFract="0.98588922"
                           z3="5.42392"
                           zFract="0.98324416"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29235"
                           xFract="0.21930917"
                           y3="1.32915"
                           yFract="0.22555406"
                           z3="1.35632"
                           zFract="0.24587267"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.85798"
                           xFract="0.99408733"
                           y3="0.06547"
                           yFract="0.01111013"
                           z3="2.84352"
                           zFract="0.51547118"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53037"
                           xFract="0.25970069"
                           y3="1.55469"
                           yFract="0.26382774"
                           z3="4.11394"
                           zFract="0.74577196"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01422"
                           xFract="0.00241311"
                           y3="3.02945"
                           yFract="0.51409152"
                           z3="5.51161"
                           zFract="0.99914053"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40043"
                           xFract="0.23765013"
                           y3="4.43715"
                           yFract="0.75297536"
                           z3="1.41523"
                           zFract="0.25655183"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88949"
                           xFract="0.99943451"
                           y3="2.94842"
                           yFract="0.50034089"
                           z3="2.74623"
                           zFract="0.49783452"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5638"
                           xFract="0.26537369"
                           y3="4.32417"
                           yFract="0.73380288"
                           z3="4.15126"
                           zFract="0.7525373"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99032"
                           xFract="0.50745124"
                           y3="5.86274"
                           yFract="0.99489509"
                           z3="5.45174"
                           zFract="0.98828734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59308"
                           xFract="0.77943636"
                           y3="1.44617"
                           yFract="0.24541212"
                           z3="1.33866"
                           zFract="0.24267128"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89723"
                           xFract="0.49165406"
                           y3="0.05192"
                           yFract="0.00881072"
                           z3="2.76398"
                           zFract="0.50105222"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4666"
                           xFract="0.75797296"
                           y3="1.55933"
                           yFract="0.26461514"
                           z3="4.1024"
                           zFract="0.74368"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99156"
                           xFract="0.50766167"
                           y3="3.00083"
                           yFract="0.50923477"
                           z3="0.18039"
                           zFract="0.03270096"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47735"
                           xFract="0.75979722"
                           y3="4.5067"
                           yFract="0.76477785"
                           z3="1.4518"
                           zFract="0.26318122"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88536"
                           xFract="0.48963974"
                           y3="2.89273"
                           yFract="0.49089041"
                           z3="2.61181"
                           zFract="0.47346696"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37877"
                           xFract="0.74306839"
                           y3="4.32397"
                           yFract="0.73376894"
                           z3="4.18435"
                           zFract="0.75853583"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;;s5;s8;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s9s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.790">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80467"
                           xFract="0.98504073"
                           y3="5.81374"
                           yFract="0.98657989"
                           z3="5.41562"
                           zFract="0.98173954"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29066"
                           xFract="0.21902238"
                           y3="1.33103"
                           yFract="0.22587309"
                           z3="1.35154"
                           zFract="0.24500616"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.86882"
                           xFract="0.99592685"
                           y3="0.06414"
                           yFract="0.01088443"
                           z3="2.84411"
                           zFract="0.51557813"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53692"
                           xFract="0.26081221"
                           y3="1.56861"
                           yFract="0.26618994"
                           z3="4.12245"
                           zFract="0.74731465"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02098"
                           xFract="0.00356026"
                           y3="3.0223"
                           yFract="0.51287818"
                           z3="5.5054"
                           zFract="0.99801479"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39336"
                           xFract="0.23645037"
                           y3="4.43104"
                           yFract="0.7519385"
                           z3="1.4095"
                           zFract="0.2555131"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88082"
                           xFract="0.99796323"
                           y3="2.95908"
                           yFract="0.50214988"
                           z3="2.75498"
                           zFract="0.49942071"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56819"
                           xFract="0.26611866"
                           y3="4.3276"
                           yFract="0.73438494"
                           z3="4.14738"
                           zFract="0.75183394"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98635"
                           xFract="0.50677754"
                           y3="5.8733"
                           yFract="0.9966871"
                           z3="5.45103"
                           zFract="0.98815864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59089"
                           xFract="0.77906472"
                           y3="1.43995"
                           yFract="0.24435659"
                           z3="1.34767"
                           zFract="0.24430461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90204"
                           xFract="0.4924703"
                           y3="0.03601"
                           yFract="0.00611082"
                           z3="2.76842"
                           zFract="0.5018571"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45679"
                           xFract="0.75630823"
                           y3="1.56045"
                           yFract="0.2648052"
                           z3="4.09713"
                           zFract="0.74272466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99578"
                           xFract="0.50837779"
                           y3="2.98495"
                           yFract="0.50653996"
                           z3="0.17967"
                           zFract="0.03257044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48471"
                           xFract="0.76104619"
                           y3="4.5155"
                           yFract="0.76627119"
                           z3="1.44765"
                           zFract="0.26242891"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87902"
                           xFract="0.48856386"
                           y3="2.8871"
                           yFract="0.48993502"
                           z3="2.62376"
                           zFract="0.47563325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3754"
                           xFract="0.74249651"
                           y3="4.32779"
                           yFract="0.73441719"
                           z3="4.18085"
                           zFract="0.75790136"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;;s5;s8;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s9s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.791">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80366"
                           xFract="0.98486933"
                           y3="5.81793"
                           yFract="0.98729092"
                           z3="5.40701"
                           zFract="0.98017872"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29007"
                           xFract="0.21892226"
                           y3="1.33352"
                           yFract="0.22629564"
                           z3="1.34625"
                           zFract="0.24404719"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.87995"
                           xFract="0.99781559"
                           y3="0.06177"
                           yFract="0.01048224"
                           z3="2.84543"
                           zFract="0.51581742"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54311"
                           xFract="0.26186264"
                           y3="1.58216"
                           yFract="0.26848934"
                           z3="4.13164"
                           zFract="0.74898061"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02768"
                           xFract="0.00469724"
                           y3="3.0148"
                           yFract="0.51160545"
                           z3="5.49937"
                           zFract="0.99692168"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38667"
                           xFract="0.23531509"
                           y3="4.42571"
                           yFract="0.75103401"
                           z3="1.40368"
                           zFract="0.25445806"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.87253"
                           xFract="0.99655643"
                           y3="2.96986"
                           yFract="0.50397922"
                           z3="2.76372"
                           zFract="0.50100509"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57235"
                           xFract="0.26682461"
                           y3="4.33138"
                           yFract="0.7350264"
                           z3="4.14332"
                           zFract="0.75109795"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9822"
                           xFract="0.50607329"
                           y3="5.88428"
                           yFract="0.99855038"
                           z3="5.45089"
                           zFract="0.98813326"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58753"
                           xFract="0.77849454"
                           y3="1.43383"
                           yFract="0.24331804"
                           z3="1.35657"
                           zFract="0.24591799"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90725"
                           xFract="0.49335443"
                           y3="0.02021"
                           yFract="0.0034296"
                           z3="2.77267"
                           zFract="0.50262754"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44619"
                           xFract="0.75450943"
                           y3="1.56158"
                           yFract="0.26499696"
                           z3="4.0924"
                           zFract="0.74186721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99971"
                           xFract="0.5090447"
                           y3="2.96854"
                           yFract="0.50375522"
                           z3="0.17841"
                           zFract="0.03234203"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.49155"
                           xFract="0.76220693"
                           y3="4.52391"
                           yFract="0.76769835"
                           z3="1.44362"
                           zFract="0.26169835"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87336"
                           xFract="0.48760337"
                           y3="2.88149"
                           yFract="0.48898301"
                           z3="2.63583"
                           zFract="0.47782129"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37161"
                           xFract="0.74185335"
                           y3="4.33159"
                           yFract="0.73506204"
                           z3="4.17634"
                           zFract="0.75708379"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;;s5;s8;s3s7;s2s4s10;s3s7s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s9s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.792">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80346"
                           xFract="0.98483539"
                           y3="5.82225"
                           yFract="0.98802402"
                           z3="5.39818"
                           zFract="0.97857803"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29055"
                           xFract="0.21900372"
                           y3="1.33657"
                           yFract="0.22681322"
                           z3="1.34062"
                           zFract="0.24302659"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.89125"
                           xFract="0.99973318"
                           y3="0.05848"
                           yFract="0.00992394"
                           z3="2.84747"
                           zFract="0.51618723"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54883"
                           xFract="0.26283331"
                           y3="1.59508"
                           yFract="0.27068184"
                           z3="4.14131"
                           zFract="0.75073358"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03413"
                           xFract="0.00579179"
                           y3="3.00706"
                           yFract="0.51029198"
                           z3="5.49356"
                           zFract="0.99586844"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38048"
                           xFract="0.23426466"
                           y3="4.42117"
                           yFract="0.75026358"
                           z3="1.39783"
                           zFract="0.25339758"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.86473"
                           xFract="0.99523279"
                           y3="2.98058"
                           yFract="0.50579838"
                           z3="2.77232"
                           zFract="0.50256409"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57623"
                           xFract="0.26748303"
                           y3="4.33546"
                           yFract="0.73571877"
                           z3="4.13921"
                           zFract="0.75035289"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.97793"
                           xFract="0.50534868"
                           y3="0.00267"
                           yFract="0.00045309"
                           z3="5.45134"
                           zFract="0.98821483"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58311"
                           xFract="0.77774447"
                           y3="1.42788"
                           yFract="0.24230834"
                           z3="1.36528"
                           zFract="0.24749694"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91269"
                           xFract="0.49427759"
                           y3="0.00476"
                           yFract="0.00080776"
                           z3="2.77667"
                           zFract="0.50335266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43499"
                           xFract="0.75260881"
                           y3="1.56267"
                           yFract="0.26518193"
                           z3="4.08823"
                           zFract="0.74111127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00336"
                           xFract="0.5096641"
                           y3="2.9519"
                           yFract="0.50093144"
                           z3="0.17673"
                           zFract="0.03203748"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.49777"
                           xFract="0.76326245"
                           y3="4.53182"
                           yFract="0.76904066"
                           z3="1.43967"
                           zFract="0.2609823"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86849"
                           xFract="0.48677694"
                           y3="2.87606"
                           yFract="0.48806155"
                           z3="2.64771"
                           zFract="0.47997489"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3674"
                           xFract="0.74113892"
                           y3="4.33532"
                           yFract="0.73569501"
                           z3="4.17102"
                           zFract="0.75611938"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;;s5;s4;s3s7;s2s4s9s10;s3s7s9s11;s2s6s10;s7s13;s2s4s6s8s10s12s13s14;s1s7s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.793">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80407"
                           xFract="0.98493891"
                           y3="5.82667"
                           yFract="0.98877408"
                           z3="5.38921"
                           zFract="0.97695195"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29206"
                           xFract="0.21925996"
                           y3="1.34014"
                           yFract="0.22741904"
                           z3="1.33478"
                           zFract="0.24196792"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00983"
                           xFract="0.00166813"
                           y3="0.05439"
                           yFract="0.00922987"
                           z3="2.85021"
                           zFract="0.51668393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5540"
                           xFract="0.26371065"
                           y3="1.60714"
                           yFract="0.2727284"
                           z3="4.1513"
                           zFract="0.75254456"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04013"
                           xFract="0.00680998"
                           y3="2.99919"
                           yFract="0.50895646"
                           z3="5.48804"
                           zFract="0.99486778"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3749"
                           xFract="0.23331774"
                           y3="4.41744"
                           yFract="0.74963061"
                           z3="1.39198"
                           zFract="0.25233709"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.85751"
                           xFract="0.99400757"
                           y3="2.99106"
                           yFract="0.50757682"
                           z3="2.78066"
                           zFract="0.50407596"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5798"
                           xFract="0.26808886"
                           y3="4.33976"
                           yFract="0.73644847"
                           z3="4.13519"
                           zFract="0.74962415"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.97362"
                           xFract="0.50461728"
                           y3="0.01397"
                           yFract="0.00237068"
                           z3="5.45238"
                           zFract="0.98840336"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57778"
                           xFract="0.77683998"
                           y3="1.42218"
                           yFract="0.24134106"
                           z3="1.37375"
                           zFract="0.24903237"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91821"
                           xFract="0.49521432"
                           y3="5.88272"
                           yFract="0.99828565"
                           z3="2.78034"
                           zFract="0.50401795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42338"
                           xFract="0.75063862"
                           y3="1.56365"
                           yFract="0.26534823"
                           z3="4.08461"
                           zFract="0.74045504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00674"
                           xFract="0.51023768"
                           y3="2.9353"
                           yFract="0.49811446"
                           z3="0.17474"
                           zFract="0.03167674"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.50328"
                           xFract="0.76419748"
                           y3="4.53909"
                           yFract="0.77027437"
                           z3="1.43578"
                           zFract="0.26027712"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86446"
                           xFract="0.48609305"
                           y3="2.87094"
                           yFract="0.4871927"
                           z3="2.65912"
                           zFract="0.48204328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36283"
                           xFract="0.7403634"
                           y3="4.33894"
                           yFract="0.73630932"
                           z3="4.16508"
                           zFract="0.75504258"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s4;s7;s6s8;s7s9;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s1s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.794">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80543"
                           xFract="0.9851697"
                           y3="5.83119"
                           yFract="0.98954112"
                           z3="5.38023"
                           zFract="0.97532407"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29452"
                           xFract="0.21967742"
                           y3="1.34415"
                           yFract="0.22809953"
                           z3="1.3289"
                           zFract="0.240902"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02121"
                           xFract="0.00359929"
                           y3="0.04965"
                           yFract="0.0084255"
                           z3="2.85361"
                           zFract="0.51730028"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55852"
                           xFract="0.26447768"
                           y3="1.61812"
                           yFract="0.27459168"
                           z3="4.16142"
                           zFract="0.7543791"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04551"
                           xFract="0.00772295"
                           y3="2.99132"
                           yFract="0.50762094"
                           z3="5.48283"
                           zFract="0.99392332"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37002"
                           xFract="0.23248962"
                           y3="4.4145"
                           yFract="0.7491317"
                           z3="1.38617"
                           zFract="0.25128386"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.85094"
                           xFract="0.99289265"
                           y3="3.00113"
                           yFract="0.50928567"
                           z3="2.78862"
                           zFract="0.50551895"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58302"
                           xFract="0.26863528"
                           y3="4.34422"
                           yFract="0.73720532"
                           z3="4.13138"
                           zFract="0.74893347"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96931"
                           xFract="0.50388589"
                           y3="0.02518"
                           yFract="0.00427299"
                           z3="5.45398"
                           zFract="0.98869341"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57171"
                           xFract="0.77580992"
                           y3="1.41675"
                           yFract="0.2404196"
                           z3="1.38192"
                           zFract="0.25051342"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92367"
                           xFract="0.49614087"
                           y3="5.86862"
                           yFract="0.99589291"
                           z3="2.78359"
                           zFract="0.50460711"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41157"
                           xFract="0.74863448"
                           y3="1.56445"
                           yFract="0.26548399"
                           z3="4.08154"
                           zFract="0.73989851"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00985"
                           xFract="0.51076544"
                           y3="2.91901"
                           yFract="0.49535008"
                           z3="0.17256"
                           zFract="0.03128155"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.50805"
                           xFract="0.76500694"
                           y3="4.54562"
                           yFract="0.7713825"
                           z3="1.43192"
                           zFract="0.25957739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86131"
                           xFract="0.4855585"
                           y3="2.86626"
                           yFract="0.48639851"
                           z3="2.66978"
                           zFract="0.48397572"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35792"
                           xFract="0.73953019"
                           y3="4.34241"
                           yFract="0.73689817"
                           z3="4.15871"
                           zFract="0.75388783"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s4;s7;s6s8;s7s9;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s1s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.795">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8075"
                           xFract="0.98552097"
                           y3="5.83578"
                           yFract="0.99032003"
                           z3="5.37131"
                           zFract="0.97370705"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29783"
                           xFract="0.22023912"
                           y3="1.34854"
                           yFract="0.2288445"
                           z3="1.32313"
                           zFract="0.23985602"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03251"
                           xFract="0.00551688"
                           y3="0.04442"
                           yFract="0.00753798"
                           z3="2.85758"
                           zFract="0.51801996"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56234"
                           xFract="0.26512593"
                           y3="1.62784"
                           yFract="0.27624115"
                           z3="4.17147"
                           zFract="0.75620096"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05013"
                           xFract="0.00850696"
                           y3="2.98358"
                           yFract="0.50630748"
                           z3="5.47798"
                           zFract="0.99304411"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36591"
                           xFract="0.23179216"
                           y3="4.41231"
                           yFract="0.74876006"
                           z3="1.38044"
                           zFract="0.25024513"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.84507"
                           xFract="0.99189653"
                           y3="3.01064"
                           yFract="0.5108995"
                           z3="2.7961"
                           zFract="0.50687491"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58588"
                           xFract="0.26912062"
                           y3="4.34875"
                           yFract="0.73797406"
                           z3="4.12791"
                           zFract="0.74830443"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96505"
                           xFract="0.50316297"
                           y3="0.03615"
                           yFract="0.00613458"
                           z3="5.45613"
                           zFract="0.98908316"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.56506"
                           xFract="0.77468142"
                           y3="1.41164"
                           yFract="0.23955245"
                           z3="1.3898"
                           zFract="0.2519419"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92895"
                           xFract="0.49703688"
                           y3="5.85546"
                           yFract="0.99365969"
                           z3="2.78638"
                           zFract="0.50511288"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.39978"
                           xFract="0.74663374"
                           y3="1.56503"
                           yFract="0.26558242"
                           z3="4.07898"
                           zFract="0.73943444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.01273"
                           xFract="0.51125417"
                           y3="2.90327"
                           yFract="0.49267903"
                           z3="0.1703"
                           zFract="0.03087186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.51204"
                           xFract="0.76568404"
                           y3="4.55136"
                           yFract="0.77235656"
                           z3="1.42805"
                           zFract="0.25887583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85905"
                           xFract="0.48517499"
                           y3="2.86211"
                           yFract="0.48569426"
                           z3="2.67947"
                           zFract="0.48573232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35274"
                           xFract="0.73865115"
                           y3="4.34569"
                           yFract="0.73745478"
                           z3="4.15212"
                           zFract="0.7526932"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s4;s7;s6s8;s7s9;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s1s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.796">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81021"
                           xFract="0.98598085"
                           y3="5.84045"
                           yFract="0.99111252"
                           z3="5.36257"
                           zFract="0.97212267"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30188"
                           xFract="0.2209264"
                           y3="1.35322"
                           yFract="0.22963869"
                           z3="1.31761"
                           zFract="0.23885535"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04363"
                           xFract="0.00740392"
                           y3="0.03884"
                           yFract="0.00659107"
                           z3="2.86204"
                           zFract="0.51882847"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5654"
                           xFract="0.26564521"
                           y3="1.63619"
                           yFract="0.27765812"
                           z3="4.1813"
                           zFract="0.75798293"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05384"
                           xFract="0.00913654"
                           y3="2.97606"
                           yFract="0.50503135"
                           z3="5.47353"
                           zFract="0.99223742"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36261"
                           xFract="0.23123215"
                           y3="4.41082"
                           yFract="0.74850721"
                           z3="1.37479"
                           zFract="0.2492209"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83995"
                           xFract="0.99102767"
                           y3="3.01947"
                           yFract="0.51239794"
                           z3="2.80303"
                           zFract="0.50813118"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58837"
                           xFract="0.26954317"
                           y3="4.35329"
                           yFract="0.73874448"
                           z3="4.12486"
                           zFract="0.74775153"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96091"
                           xFract="0.50246042"
                           y3="0.04675"
                           yFract="0.00793338"
                           z3="5.4588"
                           zFract="0.98956718"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5580"
                           xFract="0.77348336"
                           y3="1.40685"
                           yFract="0.23873959"
                           z3="1.39738"
                           zFract="0.253316"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.93395"
                           xFract="0.49788537"
                           y3="5.84339"
                           yFract="0.99161143"
                           z3="2.78865"
                           zFract="0.50552438"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.38818"
                           xFract="0.74466525"
                           y3="1.56532"
                           yFract="0.26563163"
                           z3="4.0769"
                           zFract="0.73905738"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.01539"
                           xFract="0.51170557"
                           y3="2.8883"
                           yFract="0.49013865"
                           z3="0.16805"
                           zFract="0.03046398"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.51528"
                           xFract="0.76623386"
                           y3="4.55626"
                           yFract="0.77318808"
                           z3="1.42414"
                           zFract="0.25816703"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85767"
                           xFract="0.4849408"
                           y3="2.85859"
                           yFract="0.48509693"
                           z3="2.6880"
                           zFract="0.48727863"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34732"
                           xFract="0.73773139"
                           y3="4.34876"
                           yFract="0.73797575"
                           z3="4.1455"
                           zFract="0.75149314"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s4;s7;s6s8;s7s9s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s1s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.797">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81348"
                           xFract="0.98653577"
                           y3="5.84518"
                           yFract="0.99191519"
                           z3="5.35408"
                           zFract="0.97058361"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30656"
                           xFract="0.22172058"
                           y3="1.35814"
                           yFract="0.2304736"
                           z3="1.31246"
                           zFract="0.23792177"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05452"
                           xFract="0.00925193"
                           y3="0.03306"
                           yFract="0.00561021"
                           z3="2.86687"
                           zFract="0.51970405"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56769"
                           xFract="0.26603381"
                           y3="1.64307"
                           yFract="0.27882565"
                           z3="4.19076"
                           zFract="0.75969783"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05656"
                           xFract="0.00959812"
                           y3="2.96887"
                           yFract="0.50381122"
                           z3="5.46948"
                           zFract="0.99150324"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36013"
                           xFract="0.2308113"
                           y3="4.40999"
                           yFract="0.74836636"
                           z3="1.36925"
                           zFract="0.24821661"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83558"
                           xFract="0.99028609"
                           y3="3.02754"
                           yFract="0.5137674"
                           z3="2.80934"
                           zFract="0.50927505"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59049"
                           xFract="0.26990293"
                           y3="4.35775"
                           yFract="0.73950134"
                           z3="4.12233"
                           zFract="0.7472929"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9569"
                           xFract="0.50177993"
                           y3="0.05686"
                           yFract="0.00964903"
                           z3="5.46194"
                           zFract="0.99013639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5507"
                           xFract="0.77224456"
                           y3="1.40237"
                           yFract="0.23797935"
                           z3="1.40466"
                           zFract="0.25463571"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.93857"
                           xFract="0.49866937"
                           y3="5.8325"
                           yFract="0.98976342"
                           z3="2.79036"
                           zFract="0.50583437"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.37693"
                           xFract="0.74275615"
                           y3="1.56529"
                           yFract="0.26562654"
                           z3="4.07526"
                           zFract="0.73876008"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.01787"
                           xFract="0.51212642"
                           y3="2.87428"
                           yFract="0.48775949"
                           z3="0.16592"
                           zFract="0.03007785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.51778"
                           xFract="0.7666581"
                           y3="4.56033"
                           yFract="0.77387875"
                           z3="1.42016"
                           zFract="0.25744554"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85711"
                           xFract="0.48484577"
                           y3="2.85576"
                           yFract="0.48461668"
                           z3="2.69526"
                           zFract="0.48859471"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34171"
                           xFract="0.73677938"
                           y3="4.35161"
                           yFract="0.73845939"
                           z3="4.13902"
                           zFract="0.75031845"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s4;s7;s6s8;s7s9s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13;s1s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.798">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81723"
                           xFract="0.98717213"
                           y3="5.84997"
                           yFract="0.99272805"
                           z3="5.34592"
                           zFract="0.96910437"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31175"
                           xFract="0.22260131"
                           y3="1.36321"
                           yFract="0.23133397"
                           z3="1.30781"
                           zFract="0.23707882"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06512"
                           xFract="0.01105073"
                           y3="0.02719"
                           yFract="0.00461409"
                           z3="2.87197"
                           zFract="0.52062857"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56918"
                           xFract="0.26628666"
                           y3="1.64845"
                           yFract="0.27973862"
                           z3="4.1997"
                           zFract="0.76131847"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05819"
                           xFract="0.00987472"
                           y3="2.96207"
                           yFract="0.50265727"
                           z3="5.46587"
                           zFract="0.99084882"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35847"
                           xFract="0.2305296"
                           y3="4.40974"
                           yFract="0.74832394"
                           z3="1.36381"
                           zFract="0.24723046"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83198"
                           xFract="0.98967518"
                           y3="3.03479"
                           yFract="0.51499771"
                           z3="2.8150"
                           zFract="0.51030109"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59225"
                           xFract="0.2702016"
                           y3="4.36208"
                           yFract="0.74023613"
                           z3="4.12038"
                           zFract="0.7469394"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95307"
                           xFract="0.50112999"
                           y3="0.06637"
                           yFract="0.01126285"
                           z3="5.46553"
                           zFract="0.99078719"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5433"
                           xFract="0.7709888"
                           y3="1.39817"
                           yFract="0.23726661"
                           z3="1.41166"
                           zFract="0.25590467"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94275"
                           xFract="0.49937871"
                           y3="5.82286"
                           yFract="0.98812753"
                           z3="2.79148"
                           zFract="0.5060374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36618"
                           xFract="0.74093189"
                           y3="1.56489"
                           yFract="0.26555866"
                           z3="4.07399"
                           zFract="0.73852986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02021"
                           xFract="0.51252351"
                           y3="2.86135"
                           yFract="0.48556529"
                           z3="0.16397"
                           zFract="0.02972436"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.51959"
                           xFract="0.76696526"
                           y3="4.56356"
                           yFract="0.77442688"
                           z3="1.41607"
                           zFract="0.25670411"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85733"
                           xFract="0.48488311"
                           y3="2.85365"
                           yFract="0.48425862"
                           z3="2.70115"
                           zFract="0.48966245"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33597"
                           xFract="0.73580532"
                           y3="4.35424"
                           yFract="0.7389057"
                           z3="4.13284"
                           zFract="0.74919814"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s4;s7;s6s8;s7s9s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13;s1s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.799">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82139"
                           xFract="0.98787808"
                           y3="5.85481"
                           yFract="0.99354938"
                           z3="5.33814"
                           zFract="0.96769402"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31735"
                           xFract="0.22355162"
                           y3="1.3684"
                           yFract="0.23221471"
                           z3="1.30374"
                           zFract="0.23634101"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07541"
                           xFract="0.01279692"
                           y3="0.02134"
                           yFract="0.00362135"
                           z3="2.87722"
                           zFract="0.52158029"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5699"
                           xFract="0.26640885"
                           y3="1.6523"
                           yFract="0.28039196"
                           z3="4.20801"
                           zFract="0.7628249"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05869"
                           xFract="0.00995957"
                           y3="2.95573"
                           yFract="0.50158139"
                           z3="5.4627"
                           zFract="0.99027417"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35761"
                           xFract="0.23038366"
                           y3="4.41001"
                           yFract="0.74836975"
                           z3="1.35846"
                           zFract="0.24626061"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82911"
                           xFract="0.98918815"
                           y3="3.04118"
                           yFract="0.51608208"
                           z3="2.8200"
                           zFract="0.51120749"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59367"
                           xFract="0.27044257"
                           y3="4.36622"
                           yFract="0.74093868"
                           z3="4.11907"
                           zFract="0.74670193"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94943"
                           xFract="0.50051229"
                           y3="0.07522"
                           yFract="0.01276468"
                           z3="5.46953"
                           zFract="0.9915123"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53593"
                           xFract="0.76973812"
                           y3="1.39424"
                           yFract="0.2365997"
                           z3="1.41842"
                           zFract="0.25713012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94645"
                           xFract="0.50000659"
                           y3="5.8145"
                           yFract="0.98670886"
                           z3="2.79198"
                           zFract="0.50612804"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35603"
                           xFract="0.73920946"
                           y3="1.56409"
                           yFract="0.2654229"
                           z3="4.07306"
                           zFract="0.73836127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02245"
                           xFract="0.51290364"
                           y3="2.84962"
                           yFract="0.48357474"
                           z3="0.16227"
                           zFract="0.02941618"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.52077"
                           xFract="0.7671655"
                           y3="4.56599"
                           yFract="0.77483924"
                           z3="1.41184"
                           zFract="0.2559373"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85826"
                           xFract="0.48504093"
                           y3="2.85228"
                           yFract="0.48402613"
                           z3="2.70565"
                           zFract="0.49047821"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33013"
                           xFract="0.73481428"
                           y3="4.35665"
                           yFract="0.73931467"
                           z3="4.12707"
                           zFract="0.74815216"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s4;s7;s6s8;s7s9s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13;s1s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.800">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8259"
                           xFract="0.98864342"
                           y3="5.85969"
                           yFract="0.99437751"
                           z3="5.33082"
                           zFract="0.96636706"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32325"
                           xFract="0.22455284"
                           y3="1.37367"
                           yFract="0.23310901"
                           z3="1.30032"
                           zFract="0.23572104"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08535"
                           xFract="0.01448372"
                           y3="0.0156"
                           yFract="0.00264729"
                           z3="2.88251"
                           zFract="0.52253925"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56985"
                           xFract="0.26640036"
                           y3="1.65464"
                           yFract="0.28078905"
                           z3="4.21558"
                           zFract="0.76419719"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05802"
                           xFract="0.00984588"
                           y3="2.94988"
                           yFract="0.50058865"
                           z3="5.45998"
                           zFract="0.98978109"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35753"
                           xFract="0.23037009"
                           y3="4.41076"
                           yFract="0.74849703"
                           z3="1.3532"
                           zFract="0.24530708"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82698"
                           xFract="0.98882669"
                           y3="3.04672"
                           yFract="0.51702221"
                           z3="2.82433"
                           zFract="0.51199243"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59478"
                           xFract="0.27063093"
                           y3="4.37011"
                           yFract="0.7415988"
                           z3="4.11843"
                           zFract="0.74658591"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94602"
                           xFract="0.49993362"
                           y3="0.08335"
                           yFract="0.01414433"
                           z3="5.47391"
                           zFract="0.99230631"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5287"
                           xFract="0.76851121"
                           y3="1.39054"
                           yFract="0.23597182"
                           z3="1.42497"
                           zFract="0.25831749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94961"
                           xFract="0.50054284"
                           y3="5.80743"
                           yFract="0.98550909"
                           z3="2.79185"
                           zFract="0.50610448"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34656"
                           xFract="0.73760242"
                           y3="1.56287"
                           yFract="0.26521587"
                           z3="4.07242"
                           zFract="0.73824525"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02462"
                           xFract="0.51327188"
                           y3="2.83915"
                           yFract="0.481798"
                           z3="0.16086"
                           zFract="0.02916058"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.52137"
                           xFract="0.76726732"
                           y3="4.56764"
                           yFract="0.77511925"
                           z3="1.40743"
                           zFract="0.25513786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85981"
                           xFract="0.48530396"
                           y3="2.85168"
                           yFract="0.48392431"
                           z3="2.70874"
                           zFract="0.49103836"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32422"
                           xFract="0.73381136"
                           y3="4.35884"
                           yFract="0.73968631"
                           z3="4.12182"
                           zFract="0.74720044"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s4;s7;s6s8;s7s9s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13;s1s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.801">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83068"
                           xFract="0.98945457"
                           y3="5.86464"
                           yFract="0.99521752"
                           z3="5.32401"
                           zFract="0.96513255"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32938"
                           xFract="0.22559309"
                           y3="1.37898"
                           yFract="0.23401011"
                           z3="1.29762"
                           zFract="0.23523158"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09493"
                           xFract="0.01610943"
                           y3="0.01001"
                           yFract="0.00169868"
                           z3="2.88774"
                           zFract="0.52348734"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56906"
                           xFract="0.2662663"
                           y3="1.65551"
                           yFract="0.28093669"
                           z3="4.22232"
                           zFract="0.76541901"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05613"
                           xFract="0.00952515"
                           y3="2.94457"
                           yFract="0.49968756"
                           z3="5.45771"
                           zFract="0.98936958"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35821"
                           xFract="0.23048548"
                           y3="4.41192"
                           yFract="0.74869388"
                           z3="1.34799"
                           zFract="0.24436262"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82555"
                           xFract="0.98858402"
                           y3="3.05139"
                           yFract="0.5178147"
                           z3="2.82799"
                           zFract="0.51265591"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59563"
                           xFract="0.27077518"
                           y3="4.37372"
                           yFract="0.74221141"
                           z3="4.1185"
                           zFract="0.7465986"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94284"
                           xFract="0.49939398"
                           y3="0.09069"
                           yFract="0.01538991"
                           z3="5.47866"
                           zFract="0.99316738"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5217"
                           xFract="0.76732332"
                           y3="1.38704"
                           yFract="0.23537788"
                           z3="1.43135"
                           zFract="0.25947406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9522"
                           xFract="0.50098235"
                           y3="5.80167"
                           yFract="0.98453163"
                           z3="2.79106"
                           zFract="0.50596127"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33785"
                           xFract="0.73612435"
                           y3="1.56119"
                           yFract="0.26493078"
                           z3="4.07201"
                           zFract="0.73817092"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02677"
                           xFract="0.51363673"
                           y3="2.8300"
                           yFract="0.48024526"
                           z3="0.15977"
                           zFract="0.02896299"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.52146"
                           xFract="0.76728259"
                           y3="4.56856"
                           yFract="0.77527537"
                           z3="1.40282"
                           zFract="0.25430216"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86192"
                           xFract="0.48566202"
                           y3="2.85184"
                           yFract="0.48395146"
                           z3="2.71044"
                           zFract="0.49134653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31829"
                           xFract="0.73280506"
                           y3="4.36084"
                           yFract="0.7400257"
                           z3="4.11718"
                           zFract="0.74635931"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s4;s7;s6s8;s7s9s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13;s1s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.802">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83569"
                           xFract="0.99030476"
                           y3="5.86964"
                           yFract="0.996066"
                           z3="5.31775"
                           zFract="0.96399774"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33564"
                           xFract="0.2266554"
                           y3="1.38434"
                           yFract="0.23491969"
                           z3="1.29571"
                           zFract="0.23488534"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10415"
                           xFract="0.01767404"
                           y3="0.00464"
                           yFract="0.0007874"
                           z3="2.89282"
                           zFract="0.52440824"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56757"
                           xFract="0.26601345"
                           y3="1.65496"
                           yFract="0.28084336"
                           z3="4.22815"
                           zFract="0.76647587"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05302"
                           xFract="0.00899739"
                           y3="2.9398"
                           yFract="0.4988781"
                           z3="5.45589"
                           zFract="0.98903965"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3596"
                           xFract="0.23072136"
                           y3="4.41345"
                           yFract="0.74895351"
                           z3="1.34282"
                           zFract="0.2434254"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8248"
                           xFract="0.98845675"
                           y3="3.0552"
                           yFract="0.51846124"
                           z3="2.83099"
                           zFract="0.51319975"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59624"
                           xFract="0.27087869"
                           y3="4.37699"
                           yFract="0.74276633"
                           z3="4.11931"
                           zFract="0.74674543"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9399"
                           xFract="0.49889507"
                           y3="0.09724"
                           yFract="0.01650143"
                           z3="5.48375"
                           zFract="0.99409009"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51501"
                           xFract="0.76618804"
                           y3="1.38369"
                           yFract="0.23480939"
                           z3="1.43759"
                           zFract="0.26060524"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9542"
                           xFract="0.50132175"
                           y3="5.79719"
                           yFract="0.98377139"
                           z3="2.7896"
                           zFract="0.5056966"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32992"
                           xFract="0.73477864"
                           y3="1.55905"
                           yFract="0.26456762"
                           z3="4.07179"
                           zFract="0.73813104"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02892"
                           xFract="0.51400158"
                           y3="2.8222"
                           yFract="0.47892162"
                           z3="0.15903"
                           zFract="0.02882884"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.52108"
                           xFract="0.76721811"
                           y3="4.56878"
                           yFract="0.7753127"
                           z3="1.39798"
                           zFract="0.25342477"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86452"
                           xFract="0.48610324"
                           y3="2.85277"
                           yFract="0.48410928"
                           z3="2.71078"
                           zFract="0.49140817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31235"
                           xFract="0.73179705"
                           y3="4.36264"
                           yFract="0.74033116"
                           z3="4.1132"
                           zFract="0.74563782"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;;;s5;s4;s7;s6s8;s7s9s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13;s1s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.803">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84087"
                           xFract="0.99118379"
                           y3="5.8747"
                           yFract="0.99692468"
                           z3="5.31208"
                           zFract="0.96296988"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34198"
                           xFract="0.22773128"
                           y3="1.38973"
                           yFract="0.23583436"
                           z3="1.29464"
                           zFract="0.23469137"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11302"
                           xFract="0.01917926"
                           y3="5.89233"
                           yFract="0.99991645"
                           z3="2.89764"
                           zFract="0.52528201"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56541"
                           xFract="0.2656469"
                           y3="1.65306"
                           yFract="0.28052093"
                           z3="4.23302"
                           zFract="0.7673587"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04865"
                           xFract="0.00825581"
                           y3="2.93558"
                           yFract="0.49816197"
                           z3="5.45453"
                           zFract="0.98879311"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36167"
                           xFract="0.23107264"
                           y3="4.4153"
                           yFract="0.74926746"
                           z3="1.33766"
                           zFract="0.24249"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82472"
                           xFract="0.98844317"
                           y3="3.05818"
                           yFract="0.51896694"
                           z3="2.83335"
                           zFract="0.51362757"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59665"
                           xFract="0.27094827"
                           y3="4.37988"
                           yFract="0.74325675"
                           z3="4.12088"
                           zFract="0.74703004"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93721"
                           xFract="0.49843858"
                           y3="0.10296"
                           yFract="0.0174721"
                           z3="5.48916"
                           zFract="0.99507081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50869"
                           xFract="0.76511555"
                           y3="1.38045"
                           yFract="0.23425957"
                           z3="1.44375"
                           zFract="0.26172192"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95557"
                           xFract="0.50155424"
                           y3="5.79397"
                           yFract="0.98322496"
                           z3="2.78746"
                           zFract="0.50530866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32281"
                           xFract="0.73357209"
                           y3="1.55641"
                           yFract="0.26411962"
                           z3="4.07172"
                           zFract="0.73811835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03109"
                           xFract="0.51436983"
                           y3="2.81579"
                           yFract="0.47783385"
                           z3="0.15864"
                           zFract="0.02875814"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.52029"
                           xFract="0.76708405"
                           y3="4.56834"
                           yFract="0.77523803"
                           z3="1.39288"
                           zFract="0.25250024"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86752"
                           xFract="0.48661233"
                           y3="2.85445"
                           yFract="0.48439438"
                           z3="2.70981"
                           zFract="0.49123233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30642"
                           xFract="0.73079074"
                           y3="4.36427"
                           yFract="0.74060777"
                           z3="4.10995"
                           zFract="0.74504866"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s4;s7;s6s8;s7s9s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13;s1s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.804">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8462"
                           xFract="0.99208828"
                           y3="5.87985"
                           yFract="0.99779862"
                           z3="5.30706"
                           zFract="0.96205986"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34832"
                           xFract="0.22880717"
                           y3="1.39518"
                           yFract="0.23675922"
                           z3="1.29446"
                           zFract="0.23465874"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12152"
                           xFract="0.0206217"
                           y3="5.88746"
                           yFract="0.99909002"
                           z3="2.90213"
                           zFract="0.52609595"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56263"
                           xFract="0.26517514"
                           y3="1.64986"
                           yFract="0.2799779"
                           z3="4.23685"
                           zFract="0.768053"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04303"
                           xFract="0.0073021"
                           y3="2.9319"
                           yFract="0.49753748"
                           z3="5.45362"
                           zFract="0.98862815"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36441"
                           xFract="0.23153761"
                           y3="4.41744"
                           yFract="0.74963061"
                           z3="1.33248"
                           zFract="0.24155098"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82527"
                           xFract="0.98853651"
                           y3="3.06033"
                           yFract="0.51933179"
                           z3="2.83507"
                           zFract="0.51393937"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59691"
                           xFract="0.27099239"
                           y3="4.38233"
                           yFract="0.74367251"
                           z3="4.12323"
                           zFract="0.74745605"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93478"
                           xFract="0.49802621"
                           y3="0.10783"
                           yFract="0.01829853"
                           z3="5.49488"
                           zFract="0.99610773"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50281"
                           xFract="0.76411773"
                           y3="1.37729"
                           yFract="0.23372332"
                           z3="1.44986"
                           zFract="0.26282954"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95629"
                           xFract="0.50167642"
                           y3="5.7920"
                           yFract="0.98289065"
                           z3="2.78464"
                           zFract="0.50479745"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.31654"
                           xFract="0.73250808"
                           y3="1.55327"
                           yFract="0.26358677"
                           z3="4.07175"
                           zFract="0.73812379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03332"
                           xFract="0.51474825"
                           y3="2.81077"
                           yFract="0.47698197"
                           z3="0.1586"
                           zFract="0.02875089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.51914"
                           xFract="0.76688889"
                           y3="4.56726"
                           yFract="0.77505476"
                           z3="1.3875"
                           zFract="0.25152496"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87088"
                           xFract="0.48718251"
                           y3="2.85689"
                           yFract="0.48480844"
                           z3="2.70759"
                           zFract="0.49082989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30053"
                           xFract="0.72979122"
                           y3="4.36575"
                           yFract="0.74085892"
                           z3="4.10744"
                           zFract="0.74459365"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s4;s7;s6s8;s7s9s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13;s1s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.805">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85162"
                           xFract="0.99300805"
                           y3="5.88508"
                           yFract="0.99868614"
                           z3="5.30275"
                           zFract="0.96127855"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35462"
                           xFract="0.22987627"
                           y3="1.40069"
                           yFract="0.23769425"
                           z3="1.2952"
                           zFract="0.23479289"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12965"
                           xFract="0.02200134"
                           y3="5.88285"
                           yFract="0.99830772"
                           z3="2.90618"
                           zFract="0.52683013"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55928"
                           xFract="0.26460665"
                           y3="1.64544"
                           yFract="0.27922783"
                           z3="4.23959"
                           zFract="0.7685497"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03613"
                           xFract="0.00613119"
                           y3="2.92877"
                           yFract="0.49700633"
                           z3="5.45319"
                           zFract="0.9885502"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36778"
                           xFract="0.23210949"
                           y3="4.41983"
                           yFract="0.75003619"
                           z3="1.32726"
                           zFract="0.2406047"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82646"
                           xFract="0.98873845"
                           y3="3.06168"
                           yFract="0.51956089"
                           z3="2.83617"
                           zFract="0.51413877"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59706"
                           xFract="0.27101784"
                           y3="4.38431"
                           yFract="0.74400852"
                           z3="4.12638"
                           zFract="0.74802708"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93262"
                           xFract="0.49765967"
                           y3="0.11181"
                           yFract="0.01897393"
                           z3="5.5009"
                           zFract="0.99719903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49741"
                           xFract="0.76320136"
                           y3="1.37419"
                           yFract="0.23319726"
                           z3="1.45595"
                           zFract="0.26393353"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95632"
                           xFract="0.50168151"
                           y3="5.79123"
                           yFract="0.98275999"
                           z3="2.78113"
                           zFract="0.50416116"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.31111"
                           xFract="0.73158662"
                           y3="1.54959"
                           yFract="0.26296228"
                           z3="4.07187"
                           zFract="0.73814554"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03562"
                           xFract="0.51513856"
                           y3="2.80715"
                           yFract="0.47636766"
                           z3="0.15889"
                           zFract="0.02880346"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.51767"
                           xFract="0.76663944"
                           y3="4.56559"
                           yFract="0.77477136"
                           z3="1.38183"
                           zFract="0.25049711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87453"
                           xFract="0.48780191"
                           y3="2.86009"
                           yFract="0.48535147"
                           z3="2.70418"
                           zFract="0.49021173"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2947"
                           xFract="0.72880188"
                           y3="4.3671"
                           yFract="0.74108801"
                           z3="4.1057"
                           zFract="0.74427822"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s4;s7;s6s8;s7s9s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13;s1s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.806">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85711"
                           xFract="0.99393969"
                           y3="5.89041"
                           yFract="0.99959063"
                           z3="5.2992"
                           zFract="0.96063501"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36083"
                           xFract="0.23093009"
                           y3="1.4063"
                           yFract="0.23864626"
                           z3="1.2969"
                           zFract="0.23510106"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13738"
                           xFract="0.02331311"
                           y3="5.87851"
                           yFract="0.99757123"
                           z3="2.90972"
                           zFract="0.52747186"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55541"
                           xFract="0.26394992"
                           y3="1.63987"
                           yFract="0.27828261"
                           z3="4.24121"
                           zFract="0.76884337"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02795"
                           xFract="0.00474306"
                           y3="2.92617"
                           yFract="0.49656512"
                           z3="5.45321"
                           zFract="0.98855383"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37176"
                           xFract="0.23278489"
                           y3="4.42245"
                           yFract="0.7504808"
                           z3="1.32196"
                           zFract="0.23964392"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82826"
                           xFract="0.9890439"
                           y3="3.06224"
                           yFract="0.51965592"
                           z3="2.83664"
                           zFract="0.51422398"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59715"
                           xFract="0.27103312"
                           y3="4.38576"
                           yFract="0.74425458"
                           z3="4.13037"
                           zFract="0.74875038"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93074"
                           xFract="0.49734063"
                           y3="0.1149"
                           yFract="0.0194983"
                           z3="5.50722"
                           zFract="0.99834472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49254"
                           xFract="0.76237493"
                           y3="1.3711"
                           yFract="0.23267289"
                           z3="1.46206"
                           zFract="0.26504114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95564"
                           xFract="0.50156611"
                           y3="5.79167"
                           yFract="0.98283465"
                           z3="2.77692"
                           zFract="0.50339798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.30651"
                           xFract="0.73080601"
                           y3="1.54538"
                           yFract="0.26224785"
                           z3="4.07202"
                           zFract="0.73817274"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0380"
                           xFract="0.51554244"
                           y3="2.80494"
                           yFract="0.47599263"
                           z3="0.15948"
                           zFract="0.02891041"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.51591"
                           xFract="0.76634077"
                           y3="4.56333"
                           yFract="0.77438785"
                           z3="1.37585"
                           zFract="0.24941306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87844"
                           xFract="0.48846543"
                           y3="2.86404"
                           yFract="0.48602178"
                           z3="2.69964"
                           zFract="0.48938872"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28895"
                           xFract="0.72782612"
                           y3="4.36834"
                           yFract="0.74129844"
                           z3="4.10476"
                           zFract="0.74410782"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s4;s7;s6s8;s7s9s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13;s1s7s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.807">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.86263"
                           xFract="0.99487642"
                           y3="0.00302"
                           yFract="0.00051249"
                           z3="5.29647"
                           zFract="0.96014012"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3669"
                           xFract="0.23196016"
                           y3="1.41202"
                           yFract="0.23961693"
                           z3="1.2996"
                           zFract="0.23559051"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14471"
                           xFract="0.02455699"
                           y3="5.87442"
                           yFract="0.99687716"
                           z3="2.91267"
                           zFract="0.52800664"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55107"
                           xFract="0.26321343"
                           y3="1.63325"
                           yFract="0.27715921"
                           z3="4.24167"
                           zFract="0.76892676"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0185"
                           xFract="0.00313941"
                           y3="2.92407"
                           yFract="0.49620875"
                           z3="5.4537"
                           zFract="0.98864265"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37633"
                           xFract="0.23356041"
                           y3="4.42525"
                           yFract="0.75095595"
                           z3="1.31657"
                           zFract="0.23866682"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83065"
                           xFract="0.98944948"
                           y3="3.06205"
                           yFract="0.51962368"
                           z3="2.8365"
                           zFract="0.5141986"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59722"
                           xFract="0.27104499"
                           y3="4.38666"
                           yFract="0.74440731"
                           z3="4.13521"
                           zFract="0.74962777"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92913"
                           xFract="0.49706742"
                           y3="0.11708"
                           yFract="0.01986824"
                           z3="5.51384"
                           zFract="0.99954479"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48826"
                           xFract="0.76164862"
                           y3="1.36801"
                           yFract="0.23214852"
                           z3="1.4682"
                           zFract="0.2661542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95422"
                           xFract="0.50132514"
                           y3="5.79326"
                           yFract="0.98310447"
                           z3="2.77203"
                           zFract="0.50251152"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.30276"
                           xFract="0.73016965"
                           y3="1.54061"
                           yFract="0.26143839"
                           z3="4.07218"
                           zFract="0.73820174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.04047"
                           xFract="0.51596159"
                           y3="2.80413"
                           yFract="0.47585517"
                           z3="0.16032"
                           zFract="0.02906269"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.5139"
                           xFract="0.76599968"
                           y3="4.56051"
                           yFract="0.7739093"
                           z3="1.36956"
                           zFract="0.24827281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88255"
                           xFract="0.48916289"
                           y3="2.86876"
                           yFract="0.48682275"
                           z3="2.69404"
                           zFract="0.48837355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28328"
                           xFract="0.72686393"
                           y3="4.3695"
                           yFract="0.74149529"
                           z3="4.10461"
                           zFract="0.74408063"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s4;s7;s6s8;s1s7s9s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13;s7s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.808">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.86814"
                           xFract="0.99581146"
                           y3="0.00855"
                           yFract="0.00145092"
                           z3="5.29463"
                           zFract="0.95980656"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37278"
                           xFract="0.23295798"
                           y3="1.41789"
                           yFract="0.24061306"
                           z3="1.30332"
                           zFract="0.23626487"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15161"
                           xFract="0.02572791"
                           y3="5.87056"
                           yFract="0.99622213"
                           z3="2.91494"
                           zFract="0.52841814"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54633"
                           xFract="0.26240907"
                           y3="1.62566"
                           yFract="0.27587121"
                           z3="4.24093"
                           zFract="0.76879261"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00778"
                           xFract="0.00132025"
                           y3="2.92244"
                           yFract="0.49593214"
                           z3="5.45466"
                           zFract="0.98881668"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38145"
                           xFract="0.23442926"
                           y3="4.42821"
                           yFract="0.75145826"
                           z3="1.31104"
                           zFract="0.23766435"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83364"
                           xFract="0.98995688"
                           y3="3.06111"
                           yFract="0.51946416"
                           z3="2.83577"
                           zFract="0.51406626"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59731"
                           xFract="0.27106027"
                           y3="4.38694"
                           yFract="0.74445482"
                           z3="4.14091"
                           zFract="0.75066106"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92782"
                           xFract="0.49684512"
                           y3="0.11833"
                           yFract="0.02008036"
                           z3="0.0044"
                           zFract="0.00079763"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48461"
                           xFract="0.76102922"
                           y3="1.3649"
                           yFract="0.23162076"
                           z3="1.4744"
                           zFract="0.26727813"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95201"
                           xFract="0.50095011"
                           y3="5.79599"
                           yFract="0.98356775"
                           z3="2.76644"
                           zFract="0.50149817"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.29982"
                           xFract="0.72967073"
                           y3="1.53528"
                           yFract="0.2605339"
                           z3="4.07231"
                           zFract="0.73822531"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.04302"
                           xFract="0.51639432"
                           y3="2.80471"
                           yFract="0.4759536"
                           z3="0.16137"
                           zFract="0.02925303"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.51167"
                           xFract="0.76562125"
                           y3="4.55715"
                           yFract="0.77333911"
                           z3="1.36294"
                           zFract="0.24707274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88685"
                           xFract="0.48989259"
                           y3="2.87424"
                           yFract="0.4877527"
                           z3="2.68746"
                           zFract="0.48718074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.27773"
                           xFract="0.72592211"
                           y3="4.3706"
                           yFract="0.74168196"
                           z3="4.10526"
                           zFract="0.74419846"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s3;;s3s5;s2;s7s9;s6s8;s1s7s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s7s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.809">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="5.8736"
                           xFract="0.99673801"
                           y3="0.01419"
                           yFract="0.00240801"
                           z3="5.29377"
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                     <atom elementType="Cu"
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                           x3="1.37844"
                           xFract="0.23391847"
                           y3="1.42394"
                           yFract="0.24163973"
                           z3="1.30808"
                           zFract="0.23712776"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15804"
                           xFract="0.02681907"
                           y3="5.86692"
                           yFract="0.99560443"
                           z3="2.91647"
                           zFract="0.5286955"/>
                     <atom elementType="Cu"
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                           xFract="0.2615453"
                           y3="1.61721"
                           yFract="0.27443726"
                           z3="4.2390"
                           zFract="0.76844275"/>
                     <atom elementType="Cu"
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                           x3="5.88863"
                           xFract="0.99928857"
                           y3="2.92126"
                           yFract="0.4957319"
                           z3="5.45608"
                           zFract="0.9890741"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38711"
                           xFract="0.23538975"
                           y3="4.43131"
                           yFract="0.75198432"
                           z3="1.30538"
                           zFract="0.23663831"/>
                     <atom elementType="Cu"
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                           x3="5.83721"
                           xFract="0.9905627"
                           y3="3.05947"
                           yFract="0.51918585"
                           z3="2.83443"
                           zFract="0.51382335"/>
                     <atom elementType="Cu"
                           id="a8"
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                           xFract="0.27108742"
                           y3="4.38658"
                           yFract="0.74439373"
                           z3="4.14751"
                           zFract="0.75185751"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92679"
                           xFract="0.49667033"
                           y3="0.11866"
                           yFract="0.02013636"
                           z3="0.01158"
                           zFract="0.00209921"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48164"
                           xFract="0.76052522"
                           y3="1.36174"
                           yFract="0.23108452"
                           z3="1.48065"
                           zFract="0.26841112"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94899"
                           xFract="0.50043762"
                           y3="5.79981"
                           yFract="0.984216"
                           z3="2.7602"
                           zFract="0.50036699"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.29771"
                           xFract="0.72931267"
                           y3="1.52939"
                           yFract="0.25953438"
                           z3="4.07239"
                           zFract="0.73823981"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.04565"
                           xFract="0.51684063"
                           y3="2.80666"
                           yFract="0.47628451"
                           z3="0.16256"
                           zFract="0.02946876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.50926"
                           xFract="0.76521228"
                           y3="4.55327"
                           yFract="0.77268069"
                           z3="1.35603"
                           zFract="0.2458201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89131"
                           xFract="0.49064944"
                           y3="2.8805"
                           yFract="0.48881501"
                           z3="2.67998"
                           zFract="0.48582477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.27231"
                           xFract="0.72500234"
                           y3="4.37168"
                           yFract="0.74186523"
                           z3="4.10669"
                           zFract="0.74445769"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s5;s3;s2;s7s9;s6s8;s1s5s7s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s5s7s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               <molecule id="calculation.position.810">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87898"
                           xFract="0.99765098"
                           y3="0.01992"
                           yFract="0.00338038"
                           z3="5.29394"
                           zFract="0.95968148"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38383"
                           xFract="0.23483314"
                           y3="1.4302"
                           yFract="0.24270204"
                           z3="1.31387"
                           zFract="0.23817737"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16398"
                           xFract="0.02782707"
                           y3="5.86345"
                           yFract="0.99501557"
                           z3="2.91719"
                           zFract="0.52882602"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53589"
                           xFract="0.26063742"
                           y3="1.60801"
                           yFract="0.27287604"
                           z3="4.23585"
                           zFract="0.76787172"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87545"
                           xFract="0.99705195"
                           y3="2.92049"
                           yFract="0.49560123"
                           z3="5.45796"
                           zFract="0.9894149"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39326"
                           xFract="0.2364334"
                           y3="4.43449"
                           yFract="0.75252396"
                           z3="1.29955"
                           zFract="0.23558145"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.84134"
                           xFract="0.99126355"
                           y3="3.05715"
                           yFract="0.51879216"
                           z3="2.83251"
                           zFract="0.51347529"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59772"
                           xFract="0.27112984"
                           y3="4.38551"
                           yFract="0.74421215"
                           z3="4.15499"
                           zFract="0.75321348"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92605"
                           xFract="0.49654475"
                           y3="0.11806"
                           yFract="0.02003454"
                           z3="0.01902"
                           zFract="0.00344793"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4794"
                           xFract="0.7601451"
                           y3="1.35854"
                           yFract="0.23054148"
                           z3="1.48695"
                           zFract="0.26955318"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94512"
                           xFract="0.49978089"
                           y3="5.80467"
                           yFract="0.98504073"
                           z3="2.75331"
                           zFract="0.49911798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.29638"
                           xFract="0.72908697"
                           y3="1.52294"
                           yFract="0.25843983"
                           z3="4.07239"
                           zFract="0.73823981"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.04835"
                           xFract="0.51729881"
                           y3="2.80994"
                           yFract="0.47684112"
                           z3="0.16382"
                           zFract="0.02969717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.50668"
                           xFract="0.76477446"
                           y3="4.54891"
                           yFract="0.7719408"
                           z3="1.34885"
                           zFract="0.24451852"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8959"
                           xFract="0.49142836"
                           y3="2.88753"
                           yFract="0.49000799"
                           z3="2.6717"
                           zFract="0.48432378"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26707"
                           xFract="0.72411313"
                           y3="4.37277"
                           yFract="0.7420502"
                           z3="4.10889"
                           zFract="0.7448565"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s5;s3;s2;s7s9;s6s8;s1s5s7s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s5s7s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.811">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.88422"
                           xFract="0.9985402"
                           y3="0.02571"
                           yFract="0.00436293"
                           z3="5.29523"
                           zFract="0.95991533"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38891"
                           xFract="0.23569521"
                           y3="1.43671"
                           yFract="0.24380677"
                           z3="1.32068"
                           zFract="0.23941188"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16937"
                           xFract="0.02874175"
                           y3="5.86011"
                           yFract="0.99444878"
                           z3="2.91703"
                           zFract="0.52879701"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53035"
                           xFract="0.25969729"
                           y3="1.59819"
                           yFract="0.2712096"
                           z3="4.23151"
                           zFract="0.76708496"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86109"
                           xFract="0.99461509"
                           y3="2.92007"
                           yFract="0.49552996"
                           z3="5.46029"
                           zFract="0.98983728"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39985"
                           xFract="0.23755171"
                           y3="4.43771"
                           yFract="0.75307039"
                           z3="1.29356"
                           zFract="0.23449559"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.84602"
                           xFract="0.99205774"
                           y3="3.05419"
                           yFract="0.51828985"
                           z3="2.83002"
                           zFract="0.51302391"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5981"
                           xFract="0.27119433"
                           y3="4.38372"
                           yFract="0.74390839"
                           z3="4.16336"
                           zFract="0.75473078"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92562"
                           xFract="0.49647178"
                           y3="0.11655"
                           yFract="0.0197783"
                           z3="0.0267"
                           zFract="0.00484016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47796"
                           xFract="0.75990073"
                           y3="1.3553"
                           yFract="0.22999166"
                           z3="1.49329"
                           zFract="0.27070249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94038"
                           xFract="0.49897652"
                           y3="5.8105"
                           yFract="0.98603007"
                           z3="2.74583"
                           zFract="0.49776201"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.29583"
                           xFract="0.72899364"
                           y3="1.51597"
                           yFract="0.25725703"
                           z3="4.07228"
                           zFract="0.73821987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05109"
                           xFract="0.51776379"
                           y3="2.81448"
                           yFract="0.47761155"
                           z3="0.16504"
                           zFract="0.02991833"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.50396"
                           xFract="0.76431288"
                           y3="4.54411"
                           yFract="0.77112625"
                           z3="1.34144"
                           zFract="0.24317524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90062"
                           xFract="0.49222933"
                           y3="2.89533"
                           yFract="0.49133163"
                           z3="2.66273"
                           zFract="0.4826977"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26203"
                           xFract="0.72325785"
                           y3="4.37391"
                           yFract="0.74224366"
                           z3="4.11182"
                           zFract="0.74538765"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s5;s3;s2;s7s9;s6s8;s1s5s7s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s5s7s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.812">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.88928"
                           xFract="0.99939887"
                           y3="0.03154"
                           yFract="0.00535227"
                           z3="5.29768"
                           zFract="0.96035946"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39362"
                           xFract="0.23649449"
                           y3="1.44349"
                           yFract="0.24495733"
                           z3="1.32848"
                           zFract="0.24082586"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.17417"
                           xFract="0.0295563"
                           y3="5.85686"
                           yFract="0.99389726"
                           z3="2.91595"
                           zFract="0.52860123"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52473"
                           xFract="0.25874359"
                           y3="1.58791"
                           yFract="0.26946511"
                           z3="4.2260"
                           zFract="0.76608612"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84567"
                           xFract="0.99199834"
                           y3="2.91997"
                           yFract="0.49551299"
                           z3="5.46305"
                           zFract="0.99033761"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40682"
                           xFract="0.2387345"
                           y3="4.44095"
                           yFract="0.75362021"
                           z3="1.28741"
                           zFract="0.23338072"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.85123"
                           xFract="0.99294187"
                           y3="3.05063"
                           yFract="0.51768572"
                           z3="2.82698"
                           zFract="0.51247282"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59862"
                           xFract="0.27128257"
                           y3="4.38118"
                           yFract="0.74347736"
                           z3="4.17257"
                           zFract="0.75640037"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92548"
                           xFract="0.49644802"
                           y3="0.11416"
                           yFract="0.01937272"
                           z3="0.03457"
                           zFract="0.00626682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47735"
                           xFract="0.75979722"
                           y3="1.35203"
                           yFract="0.22943675"
                           z3="1.49961"
                           zFract="0.27184818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.93475"
                           xFract="0.49802112"
                           y3="5.81721"
                           yFract="0.98716874"
                           z3="2.73782"
                           zFract="0.49630996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.29601"
                           xFract="0.72902419"
                           y3="1.50849"
                           yFract="0.25598769"
                           z3="4.07206"
                           zFract="0.73817999"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05385"
                           xFract="0.51823215"
                           y3="2.8202"
                           yFract="0.47858222"
                           z3="0.16615"
                           zFract="0.03011955"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.50115"
                           xFract="0.76383603"
                           y3="4.53891"
                           yFract="0.77024382"
                           z3="1.33385"
                           zFract="0.24179933"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90545"
                           xFract="0.49304897"
                           y3="2.90389"
                           yFract="0.49278424"
                           z3="2.65319"
                           zFract="0.4809683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25723"
                           xFract="0.7224433"
                           y3="4.37516"
                           yFract="0.74245578"
                           z3="4.11542"
                           zFract="0.74604026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s5;s3;s2;s7s9;s6s8;s1s5s7s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s5s7s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.813">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00128"
                           xFract="0.00021721"
                           y3="0.03736"
                           yFract="0.00633992"
                           z3="5.30136"
                           zFract="0.96102657"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39792"
                           xFract="0.23722419"
                           y3="1.45057"
                           yFract="0.24615879"
                           z3="1.33718"
                           zFract="0.24240299"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1783"
                           xFract="0.03025715"
                           y3="5.85364"
                           yFract="0.99335084"
                           z3="2.91392"
                           zFract="0.52823324"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51912"
                           xFract="0.25779158"
                           y3="1.57734"
                           yFract="0.2676714"
                           z3="4.21937"
                           zFract="0.76488423"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8293"
                           xFract="0.98922039"
                           y3="2.92011"
                           yFract="0.49553675"
                           z3="5.46621"
                           zFract="0.99091046"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41407"
                           xFract="0.23996481"
                           y3="4.44412"
                           yFract="0.75415815"
                           z3="1.28113"
                           zFract="0.23224229"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.85691"
                           xFract="0.99390575"
                           y3="3.04654"
                           yFract="0.51699166"
                           z3="2.82342"
                           zFract="0.51182746"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59931"
                           xFract="0.27139966"
                           y3="4.37786"
                           yFract="0.74291396"
                           z3="4.18258"
                           zFract="0.75821497"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92565"
                           xFract="0.49647687"
                           y3="0.11097"
                           yFract="0.01883138"
                           z3="0.04257"
                           zFract="0.00771706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47763"
                           xFract="0.75984473"
                           y3="1.34875"
                           yFract="0.22888014"
                           z3="1.50589"
                           zFract="0.27298661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92825"
                           xFract="0.49691809"
                           y3="5.82471"
                           yFract="0.98844148"
                           z3="2.72938"
                           zFract="0.49477996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.29689"
                           xFract="0.72917352"
                           y3="1.50053"
                           yFract="0.2546369"
                           z3="4.07171"
                           zFract="0.73811654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05658"
                           xFract="0.51869543"
                           y3="2.82699"
                           yFract="0.47973447"
                           z3="0.16705"
                           zFract="0.0302827"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.49828"
                           xFract="0.76334899"
                           y3="4.53338"
                           yFract="0.76930539"
                           z3="1.32618"
                           zFract="0.24040892"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91037"
                           xFract="0.49388389"
                           y3="2.91316"
                           yFract="0.49435734"
                           z3="2.64323"
                           zFract="0.47916276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25272"
                           xFract="0.72167796"
                           y3="4.37657"
                           yFract="0.74269505"
                           z3="4.11963"
                           zFract="0.74680344"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s3;s5;s3;s2;s7s9;s6s8;s5s7s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s5s7s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.814">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00583"
                           xFract="0.00098934"
                           y3="0.04311"
                           yFract="0.00731568"
                           z3="5.30627"
                           zFract="0.96191665"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40177"
                           xFract="0.23787753"
                           y3="1.45794"
                           yFract="0.24740946"
                           z3="1.3467"
                           zFract="0.24412877"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.18173"
                           xFract="0.03083921"
                           y3="5.85036"
                           yFract="0.99279423"
                           z3="2.91094"
                           zFract="0.52769302"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51365"
                           xFract="0.25686334"
                           y3="1.56665"
                           yFract="0.26585733"
                           z3="4.2117"
                           zFract="0.76349382"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81215"
                           xFract="0.98631007"
                           y3="2.92043"
                           yFract="0.49559105"
                           z3="5.46975"
                           zFract="0.99155218"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42151"
                           xFract="0.24122736"
                           y3="4.44718"
                           yFract="0.75467743"
                           z3="1.27475"
                           zFract="0.23108573"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.86303"
                           xFract="0.9949443"
                           y3="3.04198"
                           yFract="0.51621784"
                           z3="2.81938"
                           zFract="0.5110951"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60016"
                           xFract="0.27154391"
                           y3="4.37377"
                           yFract="0.7422199"
                           z3="4.19328"
                           zFract="0.76015466"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9261"
                           xFract="0.49655324"
                           y3="0.10704"
                           yFract="0.01816447"
                           z3="0.05064"
                           zFract="0.00917998"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47882"
                           xFract="0.76004667"
                           y3="1.34549"
                           yFract="0.22832692"
                           z3="1.51207"
                           zFract="0.27410692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92087"
                           xFract="0.49566572"
                           y3="5.83287"
                           yFract="0.98982621"
                           z3="2.7206"
                           zFract="0.49318833"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.29841"
                           xFract="0.72943146"
                           y3="1.49218"
                           yFract="0.25321992"
                           z3="4.07121"
                           zFract="0.7380259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05926"
                           xFract="0.51915022"
                           y3="2.83469"
                           yFract="0.48104114"
                           z3="0.16762"
                           zFract="0.03038603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.49538"
                           xFract="0.76285687"
                           y3="4.52759"
                           yFract="0.76832284"
                           z3="1.31854"
                           zFract="0.23902394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91536"
                           xFract="0.49473068"
                           y3="2.92311"
                           yFract="0.49604584"
                           z3="2.63302"
                           zFract="0.47731189"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24855"
                           xFract="0.72097032"
                           y3="4.37819"
                           yFract="0.74296996"
                           z3="4.12434"
                           zFract="0.74765727"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s3;s5;s3;s2;s7s9;s6s8;s5s7s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s5s7s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.815">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01004"
                           xFract="0.00170377"
                           y3="0.04875"
                           yFract="0.00827278"
                           z3="5.31243"
                           zFract="0.96303333"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40511"
                           xFract="0.23844432"
                           y3="1.4656"
                           yFract="0.24870935"
                           z3="1.3569"
                           zFract="0.24597782"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.18439"
                           xFract="0.03129061"
                           y3="5.84697"
                           yFract="0.99221895"
                           z3="2.90701"
                           zFract="0.5269806"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50843"
                           xFract="0.25597751"
                           y3="1.55605"
                           yFract="0.26405853"
                           z3="4.20309"
                           zFract="0.76193301"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79444"
                           xFract="0.98330472"
                           y3="2.92086"
                           yFract="0.49566402"
                           z3="5.4736"
                           zFract="0.99225011"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42902"
                           xFract="0.2425018"
                           y3="4.45005"
                           yFract="0.75516446"
                           z3="1.26831"
                           zFract="0.22991829"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.86951"
                           xFract="0.99604394"
                           y3="3.03704"
                           yFract="0.51537953"
                           z3="2.81492"
                           zFract="0.51028659"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60116"
                           xFract="0.27171361"
                           y3="4.36892"
                           yFract="0.74139686"
                           z3="4.20458"
                           zFract="0.76220311"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92684"
                           xFract="0.49667881"
                           y3="0.10249"
                           yFract="0.01739235"
                           z3="0.05868"
                           zFract="0.01063747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48093"
                           xFract="0.76040473"
                           y3="1.34228"
                           yFract="0.22778219"
                           z3="1.51806"
                           zFract="0.27519278"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91268"
                           xFract="0.49427589"
                           y3="5.84154"
                           yFract="0.99129749"
                           z3="2.71164"
                           zFract="0.49156407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.30052"
                           xFract="0.72978952"
                           y3="1.48348"
                           yFract="0.25174355"
                           z3="4.07056"
                           zFract="0.73790807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06182"
                           xFract="0.51958464"
                           y3="2.84313"
                           yFract="0.4824734"
                           z3="0.16776"
                           zFract="0.03041141"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.49252"
                           xFract="0.76237153"
                           y3="4.52167"
                           yFract="0.76731823"
                           z3="1.31105"
                           zFract="0.23766616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92042"
                           xFract="0.49558935"
                           y3="2.93367"
                           yFract="0.49783785"
                           z3="2.62276"
                           zFract="0.47545197"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24476"
                           xFract="0.72032716"
                           y3="4.38008"
                           yFract="0.74329069"
                           z3="4.12946"
                           zFract="0.74858542"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s3;s5;s3;s2;s7s9;s6s8;s5s7s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s5s7s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.816">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01388"
                           xFract="0.00235541"
                           y3="0.0542"
                           yFract="0.00919763"
                           z3="5.31979"
                           zFract="0.96436755"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40791"
                           xFract="0.23891947"
                           y3="1.47354"
                           yFract="0.25005675"
                           z3="1.36762"
                           zFract="0.24792113"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.18623"
                           xFract="0.03160285"
                           y3="5.84338"
                           yFract="0.99160974"
                           z3="2.9022"
                           zFract="0.52610864"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50359"
                           xFract="0.25515617"
                           y3="1.54572"
                           yFract="0.26230555"
                           z3="4.19367"
                           zFract="0.76022536"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77637"
                           xFract="0.98023828"
                           y3="2.92132"
                           yFract="0.49574208"
                           z3="5.47771"
                           zFract="0.99299517"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43646"
                           xFract="0.24376435"
                           y3="4.45265"
                           yFract="0.75560568"
                           z3="1.2619"
                           zFract="0.22875629"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.87627"
                           xFract="0.9971911"
                           y3="3.03181"
                           yFract="0.51449201"
                           z3="2.81011"
                           zFract="0.50941464"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60227"
                           xFract="0.27190197"
                           y3="4.36337"
                           yFract="0.74045504"
                           z3="4.21631"
                           zFract="0.76432952"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92782"
                           xFract="0.49684512"
                           y3="0.09747"
                           yFract="0.01654046"
                           z3="0.06658"
                           zFract="0.01206957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48396"
                           xFract="0.76091892"
                           y3="1.33917"
                           yFract="0.22725443"
                           z3="1.52379"
                           zFract="0.27623151"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90375"
                           xFract="0.49276049"
                           y3="5.85057"
                           yFract="0.99282986"
                           z3="2.70264"
                           zFract="0.48993256"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.30315"
                           xFract="0.73023583"
                           y3="1.47453"
                           yFract="0.25022475"
                           z3="4.06975"
                           zFract="0.73776123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06422"
                           xFract="0.51999192"
                           y3="2.85207"
                           yFract="0.4839905"
                           z3="0.16739"
                           zFract="0.03034433"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48973"
                           xFract="0.76189808"
                           y3="4.51572"
                           yFract="0.76630853"
                           z3="1.30386"
                           zFract="0.23636276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92554"
                           xFract="0.49645821"
                           y3="2.94475"
                           yFract="0.4997181"
                           z3="2.61266"
                           zFract="0.47362105"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24143"
                           xFract="0.71976207"
                           y3="4.3823"
                           yFract="0.74366742"
                           z3="4.13483"
                           zFract="0.74955889"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s3;s5;s3;s2;s7s9;s6s8;s5s7s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s5s7s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.817">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01731"
                           xFract="0.00293747"
                           y3="0.0594"
                           yFract="0.01008006"
                           z3="5.3283"
                           zFract="0.96591023"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41014"
                           xFract="0.2392979"
                           y3="1.48173"
                           yFract="0.25144658"
                           z3="1.37865"
                           zFract="0.24992064"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.18724"
                           xFract="0.03177425"
                           y3="5.83952"
                           yFract="0.9909547"
                           z3="2.89658"
                           zFract="0.52508985"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49924"
                           xFract="0.25441799"
                           y3="1.53586"
                           yFract="0.26063233"
                           z3="4.18359"
                           zFract="0.75839806"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75822"
                           xFract="0.97715826"
                           y3="2.92171"
                           yFract="0.49580826"
                           z3="5.4820"
                           zFract="0.99377285"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44368"
                           xFract="0.24498957"
                           y3="4.45492"
                           yFract="0.75599089"
                           z3="1.25558"
                           zFract="0.2276106"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88323"
                           xFract="0.9983722"
                           y3="3.02642"
                           yFract="0.51357734"
                           z3="2.80502"
                           zFract="0.50849193"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60346"
                           xFract="0.27210391"
                           y3="4.35717"
                           yFract="0.73940291"
                           z3="4.22832"
                           zFract="0.76650668"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92904"
                           xFract="0.49705215"
                           y3="0.09211"
                           yFract="0.01563088"
                           z3="0.07423"
                           zFract="0.01345636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48786"
                           xFract="0.76158074"
                           y3="1.3362"
                           yFract="0.22675043"
                           z3="1.52917"
                           zFract="0.27720679"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89417"
                           xFract="0.49113478"
                           y3="5.85975"
                           yFract="0.99438769"
                           z3="2.69377"
                           zFract="0.48832461"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.30621"
                           xFract="0.7307551"
                           y3="1.46542"
                           yFract="0.2486788"
                           z3="4.06879"
                           zFract="0.7375872"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06641"
                           xFract="0.52036356"
                           y3="2.8613"
                           yFract="0.48555681"
                           z3="0.16641"
                           zFract="0.03016668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48708"
                           xFract="0.76144838"
                           y3="4.5099"
                           yFract="0.76532088"
                           z3="1.29712"
                           zFract="0.23514094"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93069"
                           xFract="0.49733215"
                           y3="2.95625"
                           yFract="0.50166963"
                           z3="2.60293"
                           zFract="0.4718572"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2386"
                           xFract="0.71928182"
                           y3="4.38491"
                           yFract="0.74411033"
                           z3="4.14033"
                           zFract="0.75055592"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s3;s5;s3;s2;s7s9;s6s8;s5s7s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s5s7s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.818">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02031"
                           xFract="0.00344657"
                           y3="0.06429"
                           yFract="0.01090988"
                           z3="5.33786"
                           zFract="0.96764326"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41178"
                           xFract="0.2395762"
                           y3="1.49014"
                           yFract="0.25287374"
                           z3="1.3898"
                           zFract="0.2519419"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.18738"
                           xFract="0.03179801"
                           y3="5.83532"
                           yFract="0.99024197"
                           z3="2.89025"
                           zFract="0.52394236"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49549"
                           xFract="0.25378162"
                           y3="1.52664"
                           yFract="0.25906771"
                           z3="4.17302"
                           zFract="0.75648194"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74028"
                           xFract="0.97411388"
                           y3="2.92195"
                           yFract="0.49584899"
                           z3="5.48639"
                           zFract="0.99456867"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45052"
                           xFract="0.2461503"
                           y3="4.45678"
                           yFract="0.75630653"
                           z3="1.24944"
                           zFract="0.22649755"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.89028"
                           xFract="0.99956857"
                           y3="3.02099"
                           yFract="0.51265588"
                           z3="2.79975"
                           zFract="0.50753658"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60468"
                           xFract="0.27231094"
                           y3="4.35041"
                           yFract="0.73825575"
                           z3="4.24042"
                           zFract="0.76870016"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93045"
                           xFract="0.49729142"
                           y3="0.08661"
                           yFract="0.01469754"
                           z3="0.08154"
                           zFract="0.01478151"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49258"
                           xFract="0.76238172"
                           y3="1.33341"
                           yFract="0.22627697"
                           z3="1.53414"
                           zFract="0.27810775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.88406"
                           xFract="0.48941913"
                           y3="5.86892"
                           yFract="0.99594382"
                           z3="2.68519"
                           zFract="0.48676923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.30962"
                           xFract="0.73133377"
                           y3="1.45625"
                           yFract="0.24712267"
                           z3="4.06767"
                           zFract="0.73738417"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06834"
                           xFract="0.52069108"
                           y3="2.87055"
                           yFract="0.48712651"
                           z3="0.16476"
                           zFract="0.02986757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48462"
                           xFract="0.76103092"
                           y3="4.50433"
                           yFract="0.76437567"
                           z3="1.29101"
                           zFract="0.23403333"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93586"
                           xFract="0.49820949"
                           y3="2.96806"
                           yFract="0.50367376"
                           z3="2.59377"
                           zFract="0.47019668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23632"
                           xFract="0.71889491"
                           y3="4.38794"
                           yFract="0.74462452"
                           z3="4.1458"
                           zFract="0.75154752"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s3;;s3;s2;s7s9;s6s8;s5s7s10;s2s6s10;s7s11s13;s2s4s6s8s10s12s13s14;s5s7s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.819">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02288"
                           xFract="0.00388269"
                           y3="0.06882"
                           yFract="0.01167861"
                           z3="5.34833"
                           zFract="0.96954126"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41283"
                           xFract="0.23975439"
                           y3="1.49871"
                           yFract="0.25432805"
                           z3="1.40086"
                           zFract="0.25394685"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.18665"
                           xFract="0.03167413"
                           y3="5.8307"
                           yFract="0.98945797"
                           z3="2.88334"
                           zFract="0.52268972"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49241"
                           xFract="0.25325895"
                           y3="1.51822"
                           yFract="0.25763886"
                           z3="4.16212"
                           zFract="0.754506"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.72281"
                           xFract="0.97114925"
                           y3="2.92196"
                           yFract="0.49585069"
                           z3="5.49077"
                           zFract="0.99536267"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45683"
                           xFract="0.2472211"
                           y3="4.45816"
                           yFract="0.75654071"
                           z3="1.24359"
                           zFract="0.22543706"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0045"
                           xFract="0.00076364"
                           y3="3.01564"
                           yFract="0.51174799"
                           z3="2.79441"
                           zFract="0.50656855"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60587"
                           xFract="0.27251288"
                           y3="4.34318"
                           yFract="0.73702884"
                           z3="4.2524"
                           zFract="0.77087189"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93203"
                           xFract="0.49755955"
                           y3="0.08113"
                           yFract="0.0137676"
                           z3="0.08837"
                           zFract="0.01601965"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49804"
                           xFract="0.76330827"
                           y3="1.33086"
                           yFract="0.22584424"
                           z3="1.53862"
                           zFract="0.27891988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.87358"
                           xFract="0.4876407"
                           y3="5.87789"
                           yFract="0.99746601"
                           z3="2.67707"
                           zFract="0.48529724"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.31331"
                           xFract="0.73195996"
                           y3="1.4471"
                           yFract="0.24556994"
                           z3="4.06641"
                           zFract="0.73715576"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06995"
                           xFract="0.52096429"
                           y3="2.87956"
                           yFract="0.48865549"
                           z3="0.16239"
                           zFract="0.02943794"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48239"
                           xFract="0.76065249"
                           y3="4.49916"
                           yFract="0.76349833"
                           z3="1.28565"
                           zFract="0.23306167"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94105"
                           xFract="0.49909022"
                           y3="2.98006"
                           yFract="0.50571014"
                           z3="2.58539"
                           zFract="0.46867756"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23464"
                           xFract="0.71860982"
                           y3="4.39145"
                           yFract="0.74522016"
                           z3="4.15108"
                           zFract="0.75250467"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s3;s2s4s6;s3s7;s2;s9;s6s8;s5s10;s2s6s10;s11s13;s2s4s6s8s10s12s13s14;s5s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.820">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02503"
                           xFract="0.00424754"
                           y3="0.07295"
                           yFract="0.01237947"
                           z3="5.35959"
                           zFract="0.97158246"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41329"
                           xFract="0.23983245"
                           y3="1.50741"
                           yFract="0.25580442"
                           z3="1.41162"
                           zFract="0.25589742"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.18507"
                           xFract="0.031406"
                           y3="5.82562"
                           yFract="0.9885959"
                           z3="2.87597"
                           zFract="0.52135369"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49007"
                           xFract="0.25286186"
                           y3="1.51073"
                           yFract="0.25636782"
                           z3="4.15109"
                           zFract="0.75250649"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70608"
                           xFract="0.9683102"
                           y3="2.92164"
                           yFract="0.49579638"
                           z3="5.49507"
                           zFract="0.99614217"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46247"
                           xFract="0.24817819"
                           y3="4.45899"
                           yFract="0.75668156"
                           z3="1.23811"
                           zFract="0.22444365"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01141"
                           xFract="0.00193625"
                           y3="3.01051"
                           yFract="0.51087744"
                           z3="2.7891"
                           zFract="0.50560596"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60695"
                           xFract="0.27269616"
                           y3="4.33558"
                           yFract="0.73573913"
                           z3="4.26409"
                           zFract="0.77299104"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93375"
                           xFract="0.49785143"
                           y3="0.07585"
                           yFract="0.01287159"
                           z3="0.09464"
                           zFract="0.01715627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50411"
                           xFract="0.76433833"
                           y3="1.32857"
                           yFract="0.22545563"
                           z3="1.54257"
                           zFract="0.27963593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.86285"
                           xFract="0.48581984"
                           y3="5.88648"
                           yFract="0.99892372"
                           z3="2.66953"
                           zFract="0.4839304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.31718"
                           xFract="0.73261669"
                           y3="1.43805"
                           yFract="0.24403417"
                           z3="4.0650"
                           zFract="0.73690016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07122"
                           xFract="0.52117981"
                           y3="2.88808"
                           yFract="0.49010132"
                           z3="0.15928"
                           zFract="0.02887416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48045"
                           xFract="0.76032328"
                           y3="4.49453"
                           yFract="0.76271263"
                           z3="1.28121"
                           zFract="0.23225679"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94624"
                           xFract="0.49997095"
                           y3="2.99209"
                           yFract="0.50775161"
                           z3="2.57793"
                           zFract="0.46732522"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23359"
                           xFract="0.71843164"
                           y3="4.39547"
                           yFract="0.74590235"
                           z3="4.15603"
                           zFract="0.75340201"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s3;s2s4s6;s3s7;s2;s9;s3s6s8;s5s10;s2s6s10;s11s13;s2s4s6s8s10s12s13s14;s5s8s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.821">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02679"
                           xFract="0.00454621"
                           y3="0.07666"
                           yFract="0.01300905"
                           z3="5.37147"
                           zFract="0.97373606"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41319"
                           xFract="0.23981548"
                           y3="1.51619"
                           yFract="0.25729437"
                           z3="1.42186"
                           zFract="0.25775372"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.18267"
                           xFract="0.03099873"
                           y3="5.82004"
                           yFract="0.98764899"
                           z3="2.86829"
                           zFract="0.51996146"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48847"
                           xFract="0.25259034"
                           y3="1.50425"
                           yFract="0.25526817"
                           z3="4.14008"
                           zFract="0.7505106"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.6903"
                           xFract="0.96563237"
                           y3="2.92095"
                           yFract="0.49567929"
                           z3="5.4992"
                           zFract="0.99689086"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46733"
                           xFract="0.24900293"
                           y3="4.45924"
                           yFract="0.75672399"
                           z3="1.23307"
                           zFract="0.22353001"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01811"
                           xFract="0.00307323"
                           y3="3.00574"
                           yFract="0.51006798"
                           z3="2.78391"
                           zFract="0.50466512"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60785"
                           xFract="0.27284888"
                           y3="4.32772"
                           yFract="0.73440531"
                           z3="4.27529"
                           zFract="0.77502137"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93557"
                           xFract="0.49816028"
                           y3="0.07095"
                           yFract="0.01204007"
                           z3="0.10026"
                           zFract="0.01817506"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5107"
                           xFract="0.76545664"
                           y3="1.32659"
                           yFract="0.22511963"
                           z3="1.54594"
                           zFract="0.28024685"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.85204"
                           xFract="0.4839854"
                           y3="0.00173"
                           yFract="0.00029358"
                           z3="2.66271"
                           zFract="0.48269407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32116"
                           xFract="0.73329209"
                           y3="1.42919"
                           yFract="0.24253064"
                           z3="4.06346"
                           zFract="0.73662099"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07211"
                           xFract="0.52133084"
                           y3="2.89587"
                           yFract="0.49142327"
                           z3="0.15542"
                           zFract="0.02817442"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47883"
                           xFract="0.76004837"
                           y3="4.49056"
                           yFract="0.76203893"
                           z3="1.27779"
                           zFract="0.23163681"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95142"
                           xFract="0.50084999"
                           y3="3.00406"
                           yFract="0.50978289"
                           z3="2.57155"
                           zFract="0.46616866"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23319"
                           xFract="0.71836376"
                           y3="4.40002"
                           yFract="0.74667447"
                           z3="4.16051"
                           zFract="0.75421414"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" 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 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s3;s2s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.822">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0282"
                           xFract="0.00478548"
                           y3="0.07994"
                           yFract="0.01356566"
                           z3="5.38384"
                           zFract="0.97597848"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41257"
                           xFract="0.23971026"
                           y3="1.5250"
                           yFract="0.25878941"
                           z3="1.43142"
                           zFract="0.25948675"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.17951"
                           xFract="0.03046248"
                           y3="5.81392"
                           yFract="0.98661043"
                           z3="2.86043"
                           zFract="0.51853661"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48762"
                           xFract="0.2524461"
                           y3="1.49883"
                           yFract="0.25434841"
                           z3="4.12927"
                           zFract="0.74855097"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.67569"
                           xFract="0.96315308"
                           y3="2.91981"
                           yFract="0.49548584"
                           z3="5.50306"
                           zFract="0.9975906"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47132"
                           xFract="0.24968002"
                           y3="4.45886"
                           yFract="0.7566595"
                           z3="1.22856"
                           zFract="0.22271244"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0245"
                           xFract="0.0041576"
                           y3="3.00142"
                           yFract="0.50933489"
                           z3="2.77894"
                           zFract="0.50376416"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60852"
                           xFract="0.27296258"
                           y3="4.3197"
                           yFract="0.73304433"
                           z3="4.28585"
                           zFract="0.77693568"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93747"
                           xFract="0.4984827"
                           y3="0.06656"
                           yFract="0.0112951"
                           z3="0.10518"
                           zFract="0.01906695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51767"
                           xFract="0.76663944"
                           y3="1.32494"
                           yFract="0.22483963"
                           z3="1.54871"
                           zFract="0.28074899"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84127"
                           xFract="0.48215776"
                           y3="0.00917"
                           yFract="0.00155613"
                           z3="2.65668"
                           zFract="0.48160096"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32519"
                           xFract="0.73397597"
                           y3="1.42057"
                           yFract="0.24106785"
                           z3="4.06179"
                           zFract="0.73631825"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0726"
                           xFract="0.52141399"
                           y3="2.90272"
                           yFract="0.4925857"
                           z3="0.15083"
                           zFract="0.02734235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47757"
                           xFract="0.75983455"
                           y3="4.48736"
                           yFract="0.76149589"
                           z3="1.2755"
                           zFract="0.23122168"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9566"
                           xFract="0.50172902"
                           y3="3.01584"
                           yFract="0.51178193"
                           z3="2.56633"
                           zFract="0.46522238"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23348"
                           xFract="0.71841297"
                           y3="4.40512"
                           yFract="0.74753993"
                           z3="4.16442"
                           zFract="0.75492294"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" 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 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s3;s2s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.823">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0293"
                           xFract="0.00497215"
                           y3="0.08278"
                           yFract="0.0140476"
                           z3="5.39653"
                           zFract="0.97827892"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41147"
                           xFract="0.2395236"
                           y3="1.53381"
                           yFract="0.26028445"
                           z3="1.44013"
                           zFract="0.26106569"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.17562"
                           xFract="0.02980236"
                           y3="5.80724"
                           yFract="0.98547685"
                           z3="2.85251"
                           zFract="0.51710088"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48751"
                           xFract="0.25242743"
                           y3="1.49449"
                           yFract="0.25361192"
                           z3="4.11877"
                           zFract="0.74664754"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66238"
                           xFract="0.9608944"
                           y3="2.9182"
                           yFract="0.49521262"
                           z3="5.5066"
                           zFract="0.99823232"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47435"
                           xFract="0.25019421"
                           y3="4.45783"
                           yFract="0.75648471"
                           z3="1.22465"
                           zFract="0.22200363"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03049"
                           xFract="0.00517409"
                           y3="2.99767"
                           yFract="0.50869852"
                           z3="2.77429"
                           zFract="0.50292121"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60887"
                           xFract="0.27302198"
                           y3="4.3116"
                           yFract="0.73166978"
                           z3="4.29562"
                           zFract="0.77870678"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93939"
                           xFract="0.49880852"
                           y3="0.06281"
                           yFract="0.01065873"
                           z3="0.10934"
                           zFract="0.01982107"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52489"
                           xFract="0.76786466"
                           y3="1.32362"
                           yFract="0.22461563"
                           z3="1.5509"
                           zFract="0.28114599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83066"
                           xFract="0.48035726"
                           y3="0.01586"
                           yFract="0.00269141"
                           z3="2.65152"
                           zFract="0.48066556"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.32922"
                           xFract="0.73465985"
                           y3="1.41224"
                           yFract="0.23965426"
                           z3="4.0600"
                           zFract="0.73599376"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07271"
                           xFract="0.52143266"
                           y3="2.90847"
                           yFract="0.49356146"
                           z3="0.14555"
                           zFract="0.0263852"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47666"
                           xFract="0.75968012"
                           y3="4.4850"
                           yFract="0.7610954"
                           z3="1.2744"
                           zFract="0.23102228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96177"
                           xFract="0.50260636"
                           y3="3.02732"
                           yFract="0.51373006"
                           z3="2.56236"
                           zFract="0.4645027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23445"
                           xFract="0.71857758"
                           y3="4.41081"
                           yFract="0.74850551"
                           z3="4.16767"
                           zFract="0.7555121"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s2s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.824">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03017"
                           xFract="0.00511979"
                           y3="0.0852"
                           yFract="0.01445827"
                           z3="5.40941"
                           zFract="0.98061379"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40995"
                           xFract="0.23926566"
                           y3="1.54258"
                           yFract="0.2617727"
                           z3="1.44788"
                           zFract="0.2624706"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.17109"
                           xFract="0.02903363"
                           y3="5.79998"
                           yFract="0.98424484"
                           z3="2.84462"
                           zFract="0.51567058"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48809"
                           xFract="0.25252586"
                           y3="1.49122"
                           yFract="0.25305701"
                           z3="4.1087"
                           zFract="0.74482206"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.6505"
                           xFract="0.95887839"
                           y3="2.91606"
                           yFract="0.49484947"
                           z3="5.50975"
                           zFract="0.99880335"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47639"
                           xFract="0.25054039"
                           y3="4.45611"
                           yFract="0.75619283"
                           z3="1.22137"
                           zFract="0.22140904"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03599"
                           xFract="0.00610743"
                           y3="2.99458"
                           yFract="0.50817415"
                           z3="2.77002"
                           zFract="0.50214715"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60885"
                           xFract="0.27301858"
                           y3="4.30352"
                           yFract="0.73029862"
                           z3="4.30448"
                           zFract="0.78031291"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94133"
                           xFract="0.49913774"
                           y3="0.0598"
                           yFract="0.01014794"
                           z3="0.11272"
                           zFract="0.0204338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53224"
                           xFract="0.76911194"
                           y3="1.32266"
                           yFract="0.22445272"
                           z3="1.55249"
                           zFract="0.28143422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.82034"
                           xFract="0.47860598"
                           y3="0.02174"
                           yFract="0.00368923"
                           z3="2.64725"
                           zFract="0.4798915"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.3332"
                           xFract="0.73533525"
                           y3="1.40422"
                           yFract="0.23829329"
                           z3="4.05811"
                           zFract="0.73565114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07242"
                           xFract="0.52138344"
                           y3="2.91299"
                           yFract="0.4943285"
                           z3="0.13961"
                           zFract="0.0253084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47613"
                           xFract="0.75959018"
                           y3="4.48355"
                           yFract="0.76084934"
                           z3="1.27452"
                           zFract="0.23104403"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96694"
                           xFract="0.5034837"
                           y3="3.03845"
                           yFract="0.5156188"
                           z3="2.55967"
                           zFract="0.46401506"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23611"
                           xFract="0.71885928"
                           y3="4.41708"
                           yFract="0.74956952"
                           z3="4.1702"
                           zFract="0.75597073"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s2s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.825">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03088"
                           xFract="0.00524027"
                           y3="0.08724"
                           yFract="0.01480445"
                           z3="5.42237"
                           zFract="0.98296317"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40807"
                           xFract="0.23894662"
                           y3="1.55128"
                           yFract="0.26324907"
                           z3="1.45455"
                           zFract="0.26367973"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16598"
                           xFract="0.02816647"
                           y3="5.79214"
                           yFract="0.98291441"
                           z3="2.83688"
                           zFract="0.51426748"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48931"
                           xFract="0.25273289"
                           y3="1.4890"
                           yFract="0.25268028"
                           z3="4.09915"
                           zFract="0.74309084"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.64011"
                           xFract="0.95711523"
                           y3="2.91339"
                           yFract="0.49439637"
                           z3="5.51246"
                           zFract="0.99929462"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4774"
                           xFract="0.25071178"
                           y3="4.4537"
                           yFract="0.75578386"
                           z3="1.21877"
                           zFract="0.22093771"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04094"
                           xFract="0.00694743"
                           y3="2.99224"
                           yFract="0.50777706"
                           z3="2.76621"
                           zFract="0.50145648"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6084"
                           xFract="0.27294222"
                           y3="4.29552"
                           yFract="0.72894103"
                           z3="4.31235"
                           zFract="0.78173958"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94324"
                           xFract="0.49946186"
                           y3="0.05761"
                           yFract="0.0097763"
                           z3="0.11531"
                           zFract="0.02090331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53959"
                           xFract="0.77035922"
                           y3="1.32206"
                           yFract="0.2243509"
                           z3="1.55353"
                           zFract="0.28162276"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.81038"
                           xFract="0.47691579"
                           y3="0.02674"
                           yFract="0.00453772"
                           z3="2.64389"
                           zFract="0.4792824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.33713"
                           xFract="0.73600217"
                           y3="1.39653"
                           yFract="0.23698831"
                           z3="4.05611"
                           zFract="0.73528858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07178"
                           xFract="0.52127484"
                           y3="2.91618"
                           yFract="0.49486983"
                           z3="0.13308"
                           zFract="0.02412464"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47595"
                           xFract="0.75955964"
                           y3="4.48304"
                           yFract="0.7607628"
                           z3="1.27589"
                           zFract="0.23129238"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97211"
                           xFract="0.50436104"
                           y3="3.04914"
                           yFract="0.51743287"
                           z3="2.55827"
                           zFract="0.46376127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23848"
                           xFract="0.71926146"
                           y3="4.42395"
                           yFract="0.75073534"
                           z3="4.17198"
                           zFract="0.75629341"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s2s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.826">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03149"
                           xFract="0.00534379"
                           y3="0.0889"
                           yFract="0.01508615"
                           z3="5.43529"
                           zFract="0.9853053"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4059"
                           xFract="0.23857838"
                           y3="1.55989"
                           yFract="0.26471017"
                           z3="1.46007"
                           zFract="0.2646804"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16034"
                           xFract="0.02720937"
                           y3="5.78372"
                           yFract="0.98148556"
                           z3="2.82935"
                           zFract="0.51290245"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4911"
                           xFract="0.25303665"
                           y3="1.48779"
                           yFract="0.25247495"
                           z3="4.09021"
                           zFract="0.74147021"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.63127"
                           xFract="0.9556151"
                           y3="2.91018"
                           yFract="0.49385164"
                           z3="5.51469"
                           zFract="0.99969887"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47739"
                           xFract="0.25071009"
                           y3="4.45058"
                           yFract="0.7552544"
                           z3="1.21686"
                           zFract="0.22059147"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04527"
                           xFract="0.00768223"
                           y3="2.99071"
                           yFract="0.50751742"
                           z3="2.76292"
                           zFract="0.50086007"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60747"
                           xFract="0.2727844"
                           y3="4.28769"
                           yFract="0.7276123"
                           z3="4.31915"
                           zFract="0.78297228"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94508"
                           xFract="0.4997741"
                           y3="0.05628"
                           yFract="0.0095506"
                           z3="0.1171"
                           zFract="0.0212278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54681"
                           xFract="0.77158444"
                           y3="1.32182"
                           yFract="0.22431017"
                           z3="1.55404"
                           zFract="0.28171521"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.80088"
                           xFract="0.47530366"
                           y3="0.03082"
                           yFract="0.00523009"
                           z3="2.64144"
                           zFract="0.47883827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34098"
                           xFract="0.7366555"
                           y3="1.38916"
                           yFract="0.23573763"
                           z3="4.05401"
                           zFract="0.7349079"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07081"
                           xFract="0.52111023"
                           y3="2.91796"
                           yFract="0.49517189"
                           z3="0.12602"
                           zFract="0.02284481"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47613"
                           xFract="0.75959018"
                           y3="4.48348"
                           yFract="0.76083746"
                           z3="1.27849"
                           zFract="0.23176371"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97729"
                           xFract="0.50524008"
                           y3="3.05935"
                           yFract="0.51916549"
                           z3="2.55817"
                           zFract="0.46374314"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24155"
                           xFract="0.71978243"
                           y3="4.43144"
                           yFract="0.75200638"
                           z3="4.17299"
                           zFract="0.7564765"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s2s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s5s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.827">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03208"
                           xFract="0.00544391"
                           y3="0.09022"
                           yFract="0.01531015"
                           z3="5.44809"
                           zFract="0.98762568"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40349"
                           xFract="0.23816941"
                           y3="1.56839"
                           yFract="0.2661526"
                           z3="1.46439"
                           zFract="0.26546352"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15427"
                           xFract="0.02617931"
                           y3="5.77472"
                           yFract="0.97995827"
                           z3="2.82211"
                           zFract="0.51158999"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49338"
                           xFract="0.25342356"
                           y3="1.48755"
                           yFract="0.25243422"
                           z3="4.08192"
                           zFract="0.7399674"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.62398"
                           xFract="0.954378"
                           y3="2.90645"
                           yFract="0.49321867"
                           z3="0.00006"
                           zFract="0.00001088"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47636"
                           xFract="0.2505353"
                           y3="4.44674"
                           yFract="0.75460276"
                           z3="1.21565"
                           zFract="0.22037212"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04891"
                           xFract="0.00829993"
                           y3="2.99005"
                           yFract="0.50740542"
                           z3="2.76021"
                           zFract="0.5003688"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6060"
                           xFract="0.27253494"
                           y3="4.28007"
                           yFract="0.7263192"
                           z3="4.32483"
                           zFract="0.78400194"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94684"
                           xFract="0.50007277"
                           y3="0.05586"
                           yFract="0.00947933"
                           z3="0.11811"
                           zFract="0.02141089"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5538"
                           xFract="0.77277063"
                           y3="1.32195"
                           yFract="0.22433223"
                           z3="1.55406"
                           zFract="0.28171883"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.79189"
                           xFract="0.47377807"
                           y3="0.03395"
                           yFract="0.00576125"
                           z3="2.63987"
                           zFract="0.47855366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.34473"
                           xFract="0.73729187"
                           y3="1.38209"
                           yFract="0.23453787"
                           z3="4.05181"
                           zFract="0.73450908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06957"
                           xFract="0.5208998"
                           y3="2.91832"
                           yFract="0.49523299"
                           z3="0.11849"
                           zFract="0.02147978"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47663"
                           xFract="0.75967503"
                           y3="4.48485"
                           yFract="0.76106995"
                           z3="1.2823"
                           zFract="0.23245438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98249"
                           xFract="0.5061225"
                           y3="3.06901"
                           yFract="0.52080477"
                           z3="2.55934"
                           zFract="0.46395524"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24533"
                           xFract="0.72042389"
                           y3="4.43954"
                           yFract="0.75338094"
                           z3="4.17323"
                           zFract="0.75652001"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s2s4s6;s3s7;s2;s5s9;s2s4s9s10;s10s11;s2s5s6s10;s5s13;s2s4s6s8s10s12s13s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.828">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03272"
                           xFract="0.00555252"
                           y3="0.09122"
                           yFract="0.01547985"
                           z3="5.46066"
                           zFract="0.98990436"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40091"
                           xFract="0.23773159"
                           y3="1.57677"
                           yFract="0.26757467"
                           z3="1.46747"
                           zFract="0.26602186"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14784"
                           xFract="0.02508815"
                           y3="5.76518"
                           yFract="0.97833935"
                           z3="2.81524"
                           zFract="0.5103446"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4961"
                           xFract="0.25388514"
                           y3="1.48822"
                           yFract="0.25254792"
                           z3="4.07435"
                           zFract="0.73859512"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61824"
                           xFract="0.95340393"
                           y3="2.90223"
                           yFract="0.49250255"
                           z3="0.00123"
                           zFract="0.00022297"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47436"
                           xFract="0.2501959"
                           y3="4.44217"
                           yFract="0.75382724"
                           z3="1.21513"
                           zFract="0.22027786"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05182"
                           xFract="0.00879375"
                           y3="2.99032"
                           yFract="0.50745124"
                           z3="2.75813"
                           zFract="0.49999174"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60395"
                           xFract="0.27218706"
                           y3="4.27272"
                           yFract="0.72507192"
                           z3="4.32934"
                           zFract="0.78481951"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94845"
                           xFract="0.50034599"
                           y3="0.05635"
                           yFract="0.00956248"
                           z3="0.11837"
                           zFract="0.02145802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.56043"
                           xFract="0.77389572"
                           y3="1.32244"
                           yFract="0.22441539"
                           z3="1.55364"
                           zFract="0.2816427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.78346"
                           xFract="0.47234752"
                           y3="0.03611"
                           yFract="0.00612779"
                           z3="2.63915"
                           zFract="0.47842314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.3484"
                           xFract="0.73791466"
                           y3="1.37532"
                           yFract="0.23338901"
                           z3="4.04949"
                           zFract="0.73408851"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06812"
                           xFract="0.52065374"
                           y3="2.91722"
                           yFract="0.49504632"
                           z3="0.11055"
                           zFract="0.02004042"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47742"
                           xFract="0.75980909"
                           y3="4.48711"
                           yFract="0.76145347"
                           z3="1.28725"
                           zFract="0.23335172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98772"
                           xFract="0.50701003"
                           y3="3.0781"
                           yFract="0.52234733"
                           z3="2.56175"
                           zFract="0.46439212"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24982"
                           xFract="0.72118584"
                           y3="4.44826"
                           yFract="0.7548607"
                           z3="4.17272"
                           zFract="0.75642756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s2s4s6;s3s7;s2;s5s9;s2s4s9s10;s10s11;s2s5s6s10;s5s13;s2s4s6s8s10s12s13s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.829">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03348"
                           xFract="0.00568149"
                           y3="0.09191"
                           yFract="0.01559694"
                           z3="5.47295"
                           zFract="0.99213228"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39822"
                           xFract="0.2372751"
                           y3="1.58502"
                           yFract="0.26897468"
                           z3="1.46926"
                           zFract="0.26634635"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14112"
                           xFract="0.02394778"
                           y3="5.75514"
                           yFract="0.97663559"
                           z3="2.80878"
                           zFract="0.50917354"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49918"
                           xFract="0.25440781"
                           y3="1.48978"
                           yFract="0.25281264"
                           z3="4.06752"
                           zFract="0.73735698"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61405"
                           xFract="0.9526929"
                           y3="2.89755"
                           yFract="0.49170836"
                           z3="0.00184"
                           zFract="0.00033355"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47143"
                           xFract="0.24969869"
                           y3="4.43685"
                           yFract="0.75292445"
                           z3="1.21529"
                           zFract="0.22030686"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05392"
                           xFract="0.00915011"
                           y3="2.99157"
                           yFract="0.50766336"
                           z3="2.75674"
                           zFract="0.49973976"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60129"
                           xFract="0.27173567"
                           y3="4.26571"
                           yFract="0.72388234"
                           z3="4.33267"
                           zFract="0.78542317"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94989"
                           xFract="0.50059035"
                           y3="0.05775"
                           yFract="0.00980006"
                           z3="0.11789"
                           zFract="0.02137101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.56662"
                           xFract="0.77494615"
                           y3="1.32331"
                           yFract="0.22456302"
                           z3="1.55282"
                           zFract="0.28149405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.77562"
                           xFract="0.47101709"
                           y3="0.03729"
                           yFract="0.00632804"
                           z3="2.63924"
                           zFract="0.47843945"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35198"
                           xFract="0.73852218"
                           y3="1.36883"
                           yFract="0.23228768"
                           z3="4.04704"
                           zFract="0.73364438"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06651"
                           xFract="0.52038053"
                           y3="2.91467"
                           yFract="0.49461359"
                           z3="0.10228"
                           zFract="0.01854124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47847"
                           xFract="0.75998728"
                           y3="4.49023"
                           yFract="0.76198293"
                           z3="1.29328"
                           zFract="0.23444483"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.99297"
                           xFract="0.50790094"
                           y3="3.08657"
                           yFract="0.52378467"
                           z3="2.56536"
                           zFract="0.46504654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25501"
                           xFract="0.72206657"
                           y3="4.45759"
                           yFract="0.75644398"
                           z3="4.17149"
                           zFract="0.75620458"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s2s4s6;s3s7;s2;s5s9;s2s4s9s10;s10s11;s2s5s6s10;s5s13;s2s4s6s8s10s12s13s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.830">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03441"
                           xFract="0.00583931"
                           y3="0.09233"
                           yFract="0.01566821"
                           z3="5.48485"
                           zFract="0.9942895"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3955"
                           xFract="0.23681352"
                           y3="1.5931"
                           yFract="0.27034584"
                           z3="1.46977"
                           zFract="0.2664388"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13422"
                           xFract="0.02277686"
                           y3="5.74464"
                           yFract="0.97485376"
                           z3="2.80281"
                           zFract="0.5080913"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50253"
                           xFract="0.25497629"
                           y3="1.49216"
                           yFract="0.25321653"
                           z3="4.06147"
                           zFract="0.73626024"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61135"
                           xFract="0.95223472"
                           y3="2.89247"
                           yFract="0.49084629"
                           z3="0.00185"
                           zFract="0.00033537"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46761"
                           xFract="0.24905044"
                           y3="4.43079"
                           yFract="0.75189608"
                           z3="1.21611"
                           zFract="0.22045551"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05518"
                           xFract="0.00936393"
                           y3="2.9938"
                           yFract="0.50804179"
                           z3="2.75608"
                           zFract="0.49962012"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59798"
                           xFract="0.27117397"
                           y3="4.25907"
                           yFract="0.72275554"
                           z3="4.33481"
                           zFract="0.78581111"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95111"
                           xFract="0.50079738"
                           y3="0.06004"
                           yFract="0.01018867"
                           z3="0.11671"
                           zFract="0.0211571"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57226"
                           xFract="0.77590325"
                           y3="1.32457"
                           yFract="0.22477684"
                           z3="1.55166"
                           zFract="0.28128376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.7684"
                           xFract="0.46979187"
                           y3="0.03747"
                           yFract="0.00635858"
                           z3="2.6401"
                           zFract="0.47859535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.3555"
                           xFract="0.73911952"
                           y3="1.36259"
                           yFract="0.23122876"
                           z3="4.04445"
                           zFract="0.73317487"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06483"
                           xFract="0.52009544"
                           y3="2.9107"
                           yFract="0.49393989"
                           z3="0.09372"
                           zFract="0.01698949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47972"
                           xFract="0.7601994"
                           y3="4.49413"
                           yFract="0.76264475"
                           z3="1.30031"
                           zFract="0.23571922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.99826"
                           xFract="0.50879864"
                           y3="3.09436"
                           yFract="0.52510662"
                           z3="2.57015"
                           zFract="0.46591487"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2609"
                           xFract="0.72306609"
                           y3="4.46752"
                           yFract="0.75812908"
                           z3="4.16958"
                           zFract="0.75585834"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s2s4s6;s3s7;s2;s5s9;s2s4s9s10;s10s11;s2s5s6s10;s5s13;s2s4s6s8s10s12s13s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.831">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03557"
                           xFract="0.00603616"
                           y3="0.09249"
                           yFract="0.01569537"
                           z3="5.4963"
                           zFract="0.99636515"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3928"
                           xFract="0.23635534"
                           y3="1.6010"
                           yFract="0.27168645"
                           z3="1.4690"
                           zFract="0.26629922"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12721"
                           xFract="0.02158728"
                           y3="5.73377"
                           yFract="0.97300914"
                           z3="2.79739"
                           zFract="0.50710876"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5061"
                           xFract="0.25558212"
                           y3="1.49534"
                           yFract="0.25375617"
                           z3="4.05622"
                           zFract="0.73530852"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61012"
                           xFract="0.95202599"
                           y3="2.88704"
                           yFract="0.48992483"
                           z3="0.00126"
                           zFract="0.00022841"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4630"
                           xFract="0.24826813"
                           y3="4.42398"
                           yFract="0.75074043"
                           z3="1.21754"
                           zFract="0.22071474"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05553"
                           xFract="0.00942333"
                           y3="2.99705"
                           yFract="0.50859331"
                           z3="2.7562"
                           zFract="0.49964187"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59401"
                           xFract="0.27050026"
                           y3="4.25286"
                           yFract="0.72170172"
                           z3="4.33575"
                           zFract="0.78598151"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95206"
                           xFract="0.5009586"
                           y3="0.06319"
                           yFract="0.01072321"
                           z3="0.11489"
                           zFract="0.02082717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57725"
                           xFract="0.77675004"
                           y3="1.32622"
                           yFract="0.22505684"
                           z3="1.55022"
                           zFract="0.28102272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.76181"
                           xFract="0.46867356"
                           y3="0.03666"
                           yFract="0.00622113"
                           z3="2.64167"
                           zFract="0.47887996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.35897"
                           xFract="0.73970837"
                           y3="1.3566"
                           yFract="0.23021227"
                           z3="4.04173"
                           zFract="0.73268179"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06314"
                           xFract="0.51980865"
                           y3="2.90535"
                           yFract="0.493032"
                           z3="0.08495"
                           zFract="0.01539967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48111"
                           xFract="0.76043528"
                           y3="4.49873"
                           yFract="0.76342536"
                           z3="1.30822"
                           zFract="0.23715314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.00358"
                           xFract="0.50970144"
                           y3="3.10146"
                           yFract="0.52631147"
                           z3="2.57606"
                           zFract="0.46698623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26748"
                           xFract="0.7241827"
                           y3="4.47803"
                           yFract="0.75991261"
                           z3="4.16707"
                           zFract="0.75540333"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s2s4s6;s3s7;s2;s5s9;s2s4s9s10;s10s11;s2s5s6s10;s5s13;s2s4s6s8s10s12s13s14;s8s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.832">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03704"
                           xFract="0.00628561"
                           y3="0.0924"
                           yFract="0.01568009"
                           z3="5.5072"
                           zFract="0.99834109"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39019"
                           xFract="0.23591242"
                           y3="1.60869"
                           yFract="0.27299143"
                           z3="1.46696"
                           zFract="0.26592941"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12022"
                           xFract="0.02040109"
                           y3="5.72261"
                           yFract="0.97111531"
                           z3="2.79256"
                           zFract="0.50623319"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50981"
                           xFract="0.2562117"
                           y3="1.49928"
                           yFract="0.25442478"
                           z3="4.05178"
                           zFract="0.73450364"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.6103"
                           xFract="0.95205653"
                           y3="2.88134"
                           yFract="0.48895755"
                           z3="0.00004"
                           zFract="0.00000725"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45767"
                           xFract="0.24736364"
                           y3="4.4164"
                           yFract="0.74945412"
                           z3="1.21955"
                           zFract="0.22107911"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05493"
                           xFract="0.00932151"
                           y3="3.0013"
                           yFract="0.50931452"
                           z3="2.75713"
                           zFract="0.49981046"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58936"
                           xFract="0.26971117"
                           y3="4.24713"
                           yFract="0.72072935"
                           z3="4.3355"
                           zFract="0.78593619"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95268"
                           xFract="0.50106381"
                           y3="0.06715"
                           yFract="0.01139522"
                           z3="0.11245"
                           zFract="0.02038485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58151"
                           xFract="0.77747296"
                           y3="1.32828"
                           yFract="0.22540642"
                           z3="1.54854"
                           zFract="0.28071817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.75585"
                           xFract="0.46766216"
                           y3="0.03485"
                           yFract="0.00591397"
                           z3="2.64389"
                           zFract="0.4792824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36241"
                           xFract="0.74029213"
                           y3="1.35084"
                           yFract="0.22923481"
                           z3="4.03885"
                           zFract="0.7321597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06153"
                           xFract="0.51953543"
                           y3="2.89867"
                           yFract="0.49189842"
                           z3="0.07601"
                           zFract="0.01377904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48259"
                           xFract="0.76068643"
                           y3="4.50394"
                           yFract="0.76430948"
                           z3="1.3169"
                           zFract="0.23872665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.00893"
                           xFract="0.51060932"
                           y3="3.1078"
                           yFract="0.52738736"
                           z3="2.58306"
                           zFract="0.46825518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.27474"
                           xFract="0.72541471"
                           y3="4.48907"
                           yFract="0.76178608"
                           z3="4.16403"
                           zFract="0.75485224"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1s2;;s3;s2s4s6;s3s7;s2;s5s9;s2s4s9s10;s10s11;s2s5s6s10;s5s13;s2s4s6s8s10s12s13s14;s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.833">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03888"
                           xFract="0.00659786"
                           y3="0.09208"
                           yFract="0.01562579"
                           z3="0.00113"
                           zFract="0.00020485"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38772"
                           xFract="0.23549327"
                           y3="1.61613"
                           yFract="0.27425398"
                           z3="1.46371"
                           zFract="0.26534025"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11335"
                           xFract="0.01923527"
                           y3="5.71128"
                           yFract="0.96919263"
                           z3="2.78839"
                           zFract="0.50547725"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51357"
                           xFract="0.25684976"
                           y3="1.50393"
                           yFract="0.25521387"
                           z3="4.04816"
                           zFract="0.73384741"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61184"
                           xFract="0.95231787"
                           y3="2.87545"
                           yFract="0.48795803"
                           z3="5.51454"
                           zFract="0.99967168"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45173"
                           xFract="0.24635564"
                           y3="4.40805"
                           yFract="0.74803715"
                           z3="1.22208"
                           zFract="0.22153775"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05334"
                           xFract="0.00905169"
                           y3="3.00654"
                           yFract="0.51020374"
                           z3="2.7589"
                           zFract="0.50013133"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58405"
                           xFract="0.26881007"
                           y3="4.24194"
                           yFract="0.71984862"
                           z3="4.33411"
                           zFract="0.78568422"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95292"
                           xFract="0.50110454"
                           y3="0.07187"
                           yFract="0.01219619"
                           z3="0.10945"
                           zFract="0.01984101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58495"
                           xFract="0.77805672"
                           y3="1.33075"
                           yFract="0.22582558"
                           z3="1.54669"
                           zFract="0.2803828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.75052"
                           xFract="0.46675767"
                           y3="0.03205"
                           yFract="0.00543882"
                           z3="2.64671"
                           zFract="0.47979361"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36583"
                           xFract="0.7408725"
                           y3="1.34531"
                           yFract="0.22829638"
                           z3="4.03581"
                           zFract="0.73160861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06008"
                           xFract="0.51928937"
                           y3="2.89076"
                           yFract="0.49055611"
                           z3="0.06696"
                           zFract="0.01213846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48406"
                           xFract="0.76093589"
                           y3="4.50967"
                           yFract="0.76528185"
                           z3="1.3262"
                           zFract="0.24041254"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0143"
                           xFract="0.5115206"
                           y3="3.11334"
                           yFract="0.52832748"
                           z3="2.59108"
                           zFract="0.46970904"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28263"
                           xFract="0.72675363"
                           y3="4.5006"
                           yFract="0.76374269"
                           z3="4.16055"
                           zFract="0.75422139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s3;s2s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s5s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.834">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi: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="0.00697798"
                           y3="0.09153"
                           yFract="0.01553246"
                           z3="0.01069"
                           zFract="0.00193788"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38545"
                           xFract="0.23510806"
                           y3="1.6233"
                           yFract="0.27547072"
                           z3="1.4593"
                           zFract="0.26454081"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10674"
                           xFract="0.01811356"
                           y3="5.69993"
                           yFract="0.96726656"
                           z3="2.78493"
                           zFract="0.50485002"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51732"
                           xFract="0.25748613"
                           y3="1.50926"
                           yFract="0.25611836"
                           z3="4.04535"
                           zFract="0.73333802"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61467"
                           xFract="0.95279811"
                           y3="2.86947"
                           yFract="0.48694324"
                           z3="5.51204"
                           zFract="0.99921848"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44529"
                           xFract="0.24526278"
                           y3="4.39895"
                           yFract="0.74649289"
                           z3="1.22505"
                           zFract="0.22207615"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05071"
                           xFract="0.00860538"
                           y3="3.01271"
                           yFract="0.51125078"
                           z3="2.76154"
                           zFract="0.5006099"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57808"
                           xFract="0.26779698"
                           y3="4.23733"
                           yFract="0.71906631"
                           z3="4.33161"
                           zFract="0.78523102"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95274"
                           xFract="0.50107399"
                           y3="0.07726"
                           yFract="0.01311087"
                           z3="0.10595"
                           zFract="0.01920654"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5875"
                           xFract="0.77848945"
                           y3="1.33364"
                           yFract="0.226316"
                           z3="1.54473"
                           zFract="0.2800275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.74579"
                           xFract="0.46595499"
                           y3="0.02827"
                           yFract="0.00479736"
                           z3="2.65004"
                           zFract="0.48039727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.36924"
                           xFract="0.74145117"
                           y3="1.34001"
                           yFract="0.22739698"
                           z3="4.0326"
                           zFract="0.73102671"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05886"
                           xFract="0.51908234"
                           y3="2.88172"
                           yFract="0.48902204"
                           z3="0.05787"
                           zFract="0.01049063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48544"
                           xFract="0.76117007"
                           y3="4.5158"
                           yFract="0.7663221"
                           z3="1.33596"
                           zFract="0.24218183"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.01968"
                           xFract="0.51243357"
                           y3="3.11803"
                           yFract="0.52912337"
                           z3="2.60006"
                           zFract="0.47133693"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.29112"
                           xFract="0.72819436"
                           y3="4.51254"
                           yFract="0.76576889"
                           z3="4.15673"
                           zFract="0.7535289"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s3;s2s3s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s5s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.835">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04381"
                           xFract="0.00743447"
                           y3="0.09076"
                           yFract="0.01540179"
                           z3="0.01947"
                           zFract="0.00352951"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38342"
                           xFract="0.23476357"
                           y3="1.63016"
                           yFract="0.27663485"
                           z3="1.45383"
                           zFract="0.26354921"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10053"
                           xFract="0.01705974"
                           y3="5.68873"
                           yFract="0.96536594"
                           z3="2.78225"
                           zFract="0.5043642"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52098"
                           xFract="0.25810722"
                           y3="1.51521"
                           yFract="0.25712806"
                           z3="4.04332"
                           zFract="0.73297002"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61872"
                           xFract="0.95348539"
                           y3="2.86347"
                           yFract="0.48592505"
                           z3="5.50889"
                           zFract="0.99864745"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43847"
                           xFract="0.24410544"
                           y3="4.3891"
                           yFract="0.74482137"
                           z3="1.22839"
                           zFract="0.22268162"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04702"
                           xFract="0.0079792"
                           y3="3.01971"
                           yFract="0.51243866"
                           z3="2.76505"
                           zFract="0.50124619"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57148"
                           xFract="0.26667697"
                           y3="4.23337"
                           yFract="0.7183943"
                           z3="4.32807"
                           zFract="0.78458929"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95209"
                           xFract="0.50096369"
                           y3="0.08326"
                           yFract="0.01412905"
                           z3="0.10201"
                           zFract="0.0184923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58909"
                           xFract="0.77875927"
                           y3="1.33695"
                           yFract="0.2268777"
                           z3="1.5427"
                           zFract="0.2796595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.74167"
                           xFract="0.46525584"
                           y3="0.02355"
                           yFract="0.00399639"
                           z3="2.65382"
                           zFract="0.4810825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.37268"
                           xFract="0.74203493"
                           y3="1.33496"
                           yFract="0.22654"
                           z3="4.02921"
                           zFract="0.73041217"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05796"
                           xFract="0.51892961"
                           y3="2.87166"
                           yFract="0.48731488"
                           z3="0.0488"
                           zFract="0.00884643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48664"
                           xFract="0.76137371"
                           y3="4.52221"
                           yFract="0.76740987"
                           z3="1.34599"
                           zFract="0.24400006"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.02506"
                           xFract="0.51334655"
                           y3="3.12183"
                           yFract="0.52976822"
                           z3="2.60995"
                           zFract="0.47312978"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30015"
                           xFract="0.72972673"
                           y3="4.52483"
                           yFract="0.76785448"
                           z3="4.1527"
                           zFract="0.75279835"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s3;s2s3s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s5s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.836">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi: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="0.00797241"
                           y3="0.08979"
                           yFract="0.01523718"
                           z3="0.02737"
                           zFract="0.00496161"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38167"
                           xFract="0.2344666"
                           y3="1.63667"
                           yFract="0.27773958"
                           z3="1.44742"
                           zFract="0.26238721"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09488"
                           xFract="0.01610094"
                           y3="5.67787"
                           yFract="0.96352302"
                           z3="2.78036"
                           zFract="0.50402158"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52447"
                           xFract="0.25869947"
                           y3="1.52172"
                           yFract="0.2582328"
                           z3="4.04205"
                           zFract="0.7327398"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.62389"
                           xFract="0.95436273"
                           y3="2.85757"
                           yFract="0.48492383"
                           z3="5.5051"
                           zFract="0.99796041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43143"
                           xFract="0.24291077"
                           y3="4.37855"
                           yFract="0.74303106"
                           z3="1.23202"
                           zFract="0.22333966"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04225"
                           xFract="0.00716974"
                           y3="3.02744"
                           yFract="0.51375043"
                           z3="2.76942"
                           zFract="0.50203838"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56431"
                           xFract="0.26546023"
                           y3="4.2301"
                           yFract="0.71783939"
                           z3="4.32359"
                           zFract="0.78377716"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95091"
                           xFract="0.50076344"
                           y3="0.08977"
                           yFract="0.01523379"
                           z3="0.0977"
                           zFract="0.01771098"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58967"
                           xFract="0.77885769"
                           y3="1.34065"
                           yFract="0.22750559"
                           z3="1.54067"
                           zFract="0.2792915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.7381"
                           xFract="0.46465002"
                           y3="0.01792"
                           yFract="0.00304099"
                           z3="2.65798"
                           zFract="0.48183662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.37615"
                           xFract="0.74262378"
                           y3="1.33016"
                           yFract="0.22572545"
                           z3="4.02564"
                           zFract="0.729765"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05744"
                           xFract="0.51884137"
                           y3="2.86075"
                           yFract="0.48546347"
                           z3="0.03981"
                           zFract="0.00721673"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48756"
                           xFract="0.76152983"
                           y3="4.52877"
                           yFract="0.76852309"
                           z3="1.3561"
                           zFract="0.24583279"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.03041"
                           xFract="0.51425443"
                           y3="3.1247"
                           yFract="0.53025525"
                           z3="2.62064"
                           zFract="0.47506766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.30963"
                           xFract="0.73133547"
                           y3="4.53735"
                           yFract="0.76997909"
                           z3="4.14858"
                           zFract="0.75205148"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s3;s2s3s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s5s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.837">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05066"
                           xFract="0.0085969"
                           y3="0.08862"
                           yFract="0.01503863"
                           z3="0.03433"
                           zFract="0.00622332"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38024"
                           xFract="0.23422393"
                           y3="1.64281"
                           yFract="0.27878153"
                           z3="1.44021"
                           zFract="0.26108019"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08996"
                           xFract="0.01526603"
                           y3="5.66758"
                           yFract="0.96177683"
                           z3="2.77932"
                           zFract="0.50383305"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52771"
                           xFract="0.25924929"
                           y3="1.52872"
                           yFract="0.25942068"
                           z3="4.0415"
                           zFract="0.73264009"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.63007"
                           xFract="0.95541146"
                           y3="2.85186"
                           yFract="0.48395486"
                           z3="5.50067"
                           zFract="0.99715734"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42432"
                           xFract="0.24170422"
                           y3="4.36733"
                           yFract="0.74112704"
                           z3="1.23584"
                           zFract="0.22403215"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03641"
                           xFract="0.0061787"
                           y3="3.03575"
                           yFract="0.51516062"
                           z3="2.77461"
                           zFract="0.50297922"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55664"
                           xFract="0.26415865"
                           y3="4.22757"
                           yFract="0.71741006"
                           z3="4.31826"
                           zFract="0.78281094"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94917"
                           xFract="0.50046817"
                           y3="0.09667"
                           yFract="0.0164047"
                           z3="0.09307"
                           zFract="0.01687166"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58921"
                           xFract="0.77877963"
                           y3="1.34475"
                           yFract="0.22820135"
                           z3="1.53868"
                           zFract="0.27893076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.73507"
                           xFract="0.46413583"
                           y3="0.01143"
                           yFract="0.00193965"
                           z3="2.66245"
                           zFract="0.48264694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.37967"
                           xFract="0.74322112"
                           y3="1.32562"
                           yFract="0.22495503"
                           z3="4.0219"
                           zFract="0.72908702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05736"
                           xFract="0.51882779"
                           y3="2.84915"
                           yFract="0.48349498"
                           z3="0.03096"
                           zFract="0.00561241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48807"
                           xFract="0.76161638"
                           y3="4.53534"
                           yFract="0.769638"
                           z3="1.36607"
                           zFract="0.24764015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.03572"
                           xFract="0.51515553"
                           y3="3.12659"
                           yFract="0.53057598"
                           z3="2.63205"
                           zFract="0.47713605"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31947"
                           xFract="0.7330053"
                           y3="4.54999"
                           yFract="0.77212408"
                           z3="4.14454"
                           zFract="0.75131911"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s3;s2s3s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s5s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.838">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi: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="0.00930624"
                           y3="0.08727"
                           yFract="0.01480954"
                           z3="0.04029"
                           zFract="0.00730374"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37914"
                           xFract="0.23403726"
                           y3="1.64854"
                           yFract="0.27975389"
                           z3="1.43237"
                           zFract="0.25965896"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08594"
                           xFract="0.01458384"
                           y3="5.65809"
                           yFract="0.9601664"
                           z3="2.77911"
                           zFract="0.50379498"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53064"
                           xFract="0.2597465"
                           y3="1.53612"
                           yFract="0.26067645"
                           z3="4.04159"
                           zFract="0.73265641"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.63715"
                           xFract="0.95661292"
                           y3="2.84644"
                           yFract="0.4830351"
                           z3="5.49562"
                           zFract="0.99624188"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41728"
                           xFract="0.24050954"
                           y3="4.35551"
                           yFract="0.73912121"
                           z3="1.23975"
                           zFract="0.22474095"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02951"
                           xFract="0.00500779"
                           y3="3.04448"
                           yFract="0.51664208"
                           z3="2.78056"
                           zFract="0.50405783"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54857"
                           xFract="0.26278919"
                           y3="4.22581"
                           yFract="0.71711139"
                           z3="4.31223"
                           zFract="0.78171783"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94685"
                           xFract="0.50007447"
                           y3="0.10386"
                           yFract="0.01762483"
                           z3="0.08822"
                           zFract="0.01599246"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5877"
                           xFract="0.77852339"
                           y3="1.3492"
                           yFract="0.2289565"
                           z3="1.53677"
                           zFract="0.27858451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.73252"
                           xFract="0.4637031"
                           y3="0.00416"
                           yFract="0.00070594"
                           z3="2.66714"
                           zFract="0.48349714"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.38326"
                           xFract="0.74383033"
                           y3="1.32136"
                           yFract="0.22423211"
                           z3="4.01801"
                           zFract="0.72838184"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05779"
                           xFract="0.51890076"
                           y3="2.83705"
                           yFract="0.48144163"
                           z3="0.02233"
                           zFract="0.00404797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48806"
                           xFract="0.76161468"
                           y3="4.54177"
                           yFract="0.77072916"
                           z3="1.37568"
                           zFract="0.24938224"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.04096"
                           xFract="0.51604475"
                           y3="3.12748"
                           yFract="0.53072701"
                           z3="2.64405"
                           zFract="0.4793114"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32954"
                           xFract="0.73471416"
                           y3="4.56263"
                           yFract="0.77426906"
                           z3="4.14071"
                           zFract="0.75062481"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s3;s2s3s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s2s6s10;s13;s2s4s6s8s10s12s13s14;s5s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.839">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05952"
                           xFract="0.01010042"
                           y3="0.08576"
                           yFract="0.0145533"
                           z3="0.04521"
                           zFract="0.00819563"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3784"
                           xFract="0.23391168"
                           y3="1.65384"
                           yFract="0.28065329"
                           z3="1.42408"
                           zFract="0.25815616"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08299"
                           xFract="0.01408323"
                           y3="5.64965"
                           yFract="0.95873415"
                           z3="2.77974"
                           zFract="0.50390919"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53317"
                           xFract="0.26017584"
                           y3="1.54384"
                           yFract="0.26198652"
                           z3="4.04225"
                           zFract="0.73277605"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.64499"
                           xFract="0.95794336"
                           y3="2.84139"
                           yFract="0.48217812"
                           z3="5.48999"
                           zFract="0.99522128"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41048"
                           xFract="0.2393556"
                           y3="4.34317"
                           yFract="0.73702714"
                           z3="1.24368"
                           zFract="0.22545338"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02158"
                           xFract="0.00366208"
                           y3="3.05343"
                           yFract="0.51816088"
                           z3="2.78722"
                           zFract="0.50526515"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5402"
                           xFract="0.26136882"
                           y3="4.22486"
                           yFract="0.71695017"
                           z3="4.30563"
                           zFract="0.78052138"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94392"
                           xFract="0.49957725"
                           y3="0.1112"
                           yFract="0.01887041"
                           z3="0.08321"
                           zFract="0.01508425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58514"
                           xFract="0.77808896"
                           y3="1.35397"
                           yFract="0.22976596"
                           z3="1.53498"
                           zFract="0.27826002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.73041"
                           xFract="0.46334504"
                           y3="5.88902"
                           yFract="0.99935475"
                           z3="2.67199"
                           zFract="0.48437635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.38692"
                           xFract="0.74445143"
                           y3="1.31738"
                           yFract="0.22355671"
                           z3="4.01399"
                           zFract="0.7276531"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05877"
                           xFract="0.51906707"
                           y3="2.82465"
                           yFract="0.47933738"
                           z3="0.01396"
                           zFract="0.00253066"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48744"
                           xFract="0.76150947"
                           y3="4.54795"
                           yFract="0.77177789"
                           z3="1.38472"
                           zFract="0.251021"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.04611"
                           xFract="0.51691869"
                           y3="3.12736"
                           yFract="0.53070665"
                           z3="2.65654"
                           zFract="0.48157558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33971"
                           xFract="0.73643999"
                           y3="4.5751"
                           yFract="0.77638519"
                           z3="4.13728"
                           zFract="0.75000302"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s3;s2s3s4s6;s3s7;s2;s9;s3s6s8;s5s10;s2s6s10;s11s13;s2s4s6s8s10s12s13s14;s5s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.840">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06469"
                           xFract="0.01097776"
                           y3="0.08411"
                           yFract="0.0142733"
                           z3="0.04907"
                           zFract="0.00889537"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37802"
                           xFract="0.2338472"
                           y3="1.65869"
                           yFract="0.28147633"
                           z3="1.41555"
                           zFract="0.25660984"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08127"
                           xFract="0.01379135"
                           y3="5.64249"
                           yFract="0.95751911"
                           z3="2.78115"
                           zFract="0.50416479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53525"
                           xFract="0.26052881"
                           y3="1.55176"
                           yFract="0.26333053"
                           z3="4.0434"
                           zFract="0.73298452"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.65343"
                           xFract="0.95937561"
                           y3="2.8368"
                           yFract="0.48139921"
                           z3="5.4838"
                           zFract="0.99409916"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40407"
                           xFract="0.23826783"
                           y3="4.33039"
                           yFract="0.7348584"
                           z3="1.24751"
                           zFract="0.22614768"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01266"
                           xFract="0.00214838"
                           y3="3.06239"
                           yFract="0.51968137"
                           z3="2.79448"
                           zFract="0.50658124"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53165"
                           xFract="0.2599179"
                           y3="4.22472"
                           yFract="0.71692642"
                           z3="4.29862"
                           zFract="0.77925061"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94038"
                           xFract="0.49897652"
                           y3="0.11857"
                           yFract="0.02012109"
                           z3="0.07811"
                           zFract="0.01415972"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58157"
                           xFract="0.77748314"
                           y3="1.35901"
                           yFract="0.23062124"
                           z3="1.53333"
                           zFract="0.27796091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72867"
                           xFract="0.46304977"
                           y3="5.88047"
                           yFract="0.99790383"
                           z3="2.67691"
                           zFract="0.48526824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.39068"
                           xFract="0.74508949"
                           y3="1.31371"
                           yFract="0.22293392"
                           z3="4.00984"
                           zFract="0.72690079"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06034"
                           xFract="0.51933349"
                           y3="2.81218"
                           yFract="0.47722124"
                           z3="0.00592"
                           zFract="0.00107317"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48611"
                           xFract="0.76128377"
                           y3="4.55376"
                           yFract="0.77276384"
                           z3="1.39297"
                           zFract="0.25251656"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.05116"
                           xFract="0.51777566"
                           y3="3.12623"
                           yFract="0.53051489"
                           z3="2.6694"
                           zFract="0.48390683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34981"
                           xFract="0.73815394"
                           y3="4.58728"
                           yFract="0.77845211"
                           z3="4.13438"
                           zFract="0.74947731"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s2s3s4s6;s3s4s7;s2;s9;s3s6s8;s5s10;s2s6s10;s11s13;s2s4s6s8s10s12s13s14;s5s11s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.841">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07029"
                           xFract="0.01192807"
                           y3="0.08233"
                           yFract="0.01397123"
                           z3="0.05187"
                           zFract="0.00940295"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37801"
                           xFract="0.2338455"
                           y3="1.66307"
                           yFract="0.28221961"
                           z3="1.40698"
                           zFract="0.25505628"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08091"
                           xFract="0.01373026"
                           y3="5.63684"
                           yFract="0.95656032"
                           z3="2.7833"
                           zFract="0.50455454"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53681"
                           xFract="0.26079354"
                           y3="1.55978"
                           yFract="0.2646915"
                           z3="4.04493"
                           zFract="0.73326188"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66232"
                           xFract="0.96088422"
                           y3="2.83273"
                           yFract="0.48070854"
                           z3="5.47713"
                           zFract="0.99289002"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39817"
                           xFract="0.23726661"
                           y3="4.31726"
                           yFract="0.73263027"
                           z3="1.25117"
                           zFract="0.22681116"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00282"
                           xFract="0.00047855"
                           y3="3.07116"
                           yFract="0.52116962"
                           z3="2.80225"
                           zFract="0.50798978"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52308"
                           xFract="0.25846359"
                           y3="4.22541"
                           yFract="0.71704351"
                           z3="4.29136"
                           zFract="0.77793453"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93624"
                           xFract="0.49827397"
                           y3="0.12585"
                           yFract="0.02135649"
                           z3="0.0730"
                           zFract="0.01323339"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57706"
                           xFract="0.7767178"
                           y3="1.36427"
                           yFract="0.23151385"
                           z3="1.53183"
                           zFract="0.277689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72725"
                           xFract="0.46280879"
                           y3="5.87144"
                           yFract="0.99637146"
                           z3="2.68183"
                           zFract="0.48616013"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.39453"
                           xFract="0.74574283"
                           y3="1.31035"
                           yFract="0.22236374"
                           z3="4.00561"
                           zFract="0.72613398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06253"
                           xFract="0.51970513"
                           y3="2.79985"
                           yFract="0.47512887"
                           z3="5.5146"
                           zFract="0.99968256"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48399"
                           xFract="0.76092401"
                           y3="4.55911"
                           yFract="0.77367172"
                           z3="1.40025"
                           zFract="0.25383627"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.05608"
                           xFract="0.51861058"
                           y3="3.12411"
                           yFract="0.53015513"
                           z3="2.68252"
                           zFract="0.48628522"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35969"
                           xFract="0.73983055"
                           y3="4.59901"
                           yFract="0.78044267"
                           z3="4.13219"
                           zFract="0.74908031"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s2s3s4s6;s3s4s7;s2;s9;s3s6s8;s5s10;s4s5s8s12;s11;s2s4s6s8s10s12s14;s5s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.842">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07629"
                           xFract="0.01294626"
                           y3="0.08046"
                           yFract="0.0136539"
                           z3="0.05363"
                           zFract="0.00972201"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37835"
                           xFract="0.2339032"
                           y3="1.66697"
                           yFract="0.28288143"
                           z3="1.39856"
                           zFract="0.25352991"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08202"
                           xFract="0.01391863"
                           y3="5.63288"
                           yFract="0.95588831"
                           z3="2.78607"
                           zFract="0.50505668"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53779"
                           xFract="0.26095984"
                           y3="1.56779"
                           yFract="0.26605078"
                           z3="4.04673"
                           zFract="0.73358818"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.67148"
                           xFract="0.96243865"
                           y3="2.82922"
                           yFract="0.4801129"
                           z3="5.47002"
                           zFract="0.99160113"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3929"
                           xFract="0.23637231"
                           y3="4.30388"
                           yFract="0.73035971"
                           z3="1.25458"
                           zFract="0.22742932"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88494"
                           xFract="0.99866238"
                           y3="3.07952"
                           yFract="0.5225883"
                           z3="2.81039"
                           zFract="0.50946539"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51461"
                           xFract="0.25702625"
                           y3="4.22691"
                           yFract="0.71729806"
                           z3="4.28403"
                           zFract="0.77660575"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93151"
                           xFract="0.4974713"
                           y3="0.1329"
                           yFract="0.02255286"
                           z3="0.06794"
                           zFract="0.01231611"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57168"
                           xFract="0.77580483"
                           y3="1.36968"
                           yFract="0.23243192"
                           z3="1.53047"
                           zFract="0.27744246"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72608"
                           xFract="0.46261025"
                           y3="5.86205"
                           yFract="0.994778"
                           z3="2.6867"
                           zFract="0.48704296"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.39848"
                           xFract="0.74641314"
                           y3="1.3073"
                           yFract="0.22184616"
                           z3="4.00133"
                           zFract="0.72535811"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06534"
                           xFract="0.52018198"
                           y3="2.7879"
                           yFract="0.47310098"
                           z3="5.50735"
                           zFract="0.99836828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.48103"
                           xFract="0.7604217"
                           y3="4.56391"
                           yFract="0.77448627"
                           z3="1.40641"
                           zFract="0.25495295"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06085"
                           xFract="0.51942004"
                           y3="3.12103"
                           yFract="0.52963246"
                           z3="2.69577"
                           zFract="0.48868717"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36921"
                           xFract="0.74144608"
                           y3="4.61017"
                           yFract="0.7823365"
                           z3="4.13084"
                           zFract="0.74883558"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s8s10s12s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.843">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08264"
                           xFract="0.01402384"
                           y3="0.0785"
                           yFract="0.01332129"
                           z3="0.0544"
                           zFract="0.00986159"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37904"
                           xFract="0.23402029"
                           y3="1.67037"
                           yFract="0.2834584"
                           z3="1.39049"
                           zFract="0.25206699"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08467"
                           xFract="0.01436833"
                           y3="5.63075"
                           yFract="0.95552686"
                           z3="2.78934"
                           zFract="0.50564947"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53817"
                           xFract="0.26102433"
                           y3="1.5757"
                           yFract="0.26739309"
                           z3="4.04869"
                           zFract="0.73394349"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.68075"
                           xFract="0.96401175"
                           y3="2.82632"
                           yFract="0.47962077"
                           z3="5.46255"
                           zFract="0.99024697"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38837"
                           xFract="0.23560357"
                           y3="4.29034"
                           yFract="0.728062"
                           z3="1.25769"
                           zFract="0.2279931"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.87345"
                           xFract="0.99671255"
                           y3="3.08729"
                           yFract="0.52390685"
                           z3="2.81878"
                           zFract="0.51098633"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50641"
                           xFract="0.25563472"
                           y3="4.2292"
                           yFract="0.71768666"
                           z3="4.27678"
                           zFract="0.77529148"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92622"
                           xFract="0.4965736"
                           y3="0.1396"
                           yFract="0.02368984"
                           z3="0.06299"
                           zFract="0.01141878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.56552"
                           xFract="0.77475949"
                           y3="1.37518"
                           yFract="0.23336526"
                           z3="1.52925"
                           zFract="0.27722129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72512"
                           xFract="0.46244734"
                           y3="5.85244"
                           yFract="0.9931472"
                           z3="2.69146"
                           zFract="0.48790585"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40252"
                           xFract="0.74709872"
                           y3="1.30457"
                           yFract="0.22138288"
                           z3="3.99703"
                           zFract="0.72457861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06879"
                           xFract="0.52076744"
                           y3="2.77652"
                           yFract="0.47116981"
                           z3="5.50055"
                           zFract="0.99713558"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47723"
                           xFract="0.75977685"
                           y3="4.56812"
                           yFract="0.7752007"
                           z3="1.41132"
                           zFract="0.25584303"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06547"
                           xFract="0.52020404"
                           y3="3.11704"
                           yFract="0.52895537"
                           z3="2.70905"
                           zFract="0.49109456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3782"
                           xFract="0.74297166"
                           y3="4.62063"
                           yFract="0.78411154"
                           z3="4.13045"
                           zFract="0.74876488"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s8s10s12s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.844">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08926"
                           xFract="0.01514724"
                           y3="0.0765"
                           yFract="0.01298189"
                           z3="0.05425"
                           zFract="0.0098344"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38006"
                           xFract="0.23419338"
                           y3="1.67327"
                           yFract="0.28395053"
                           z3="1.38294"
                           zFract="0.25069833"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08889"
                           xFract="0.01508445"
                           y3="5.63057"
                           yFract="0.95549631"
                           z3="2.79297"
                           zFract="0.50630751"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53791"
                           xFract="0.26098021"
                           y3="1.58339"
                           yFract="0.26869807"
                           z3="4.0507"
                           zFract="0.73430786"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.68999"
                           xFract="0.96557976"
                           y3="2.82403"
                           yFract="0.47923216"
                           z3="5.4548"
                           zFract="0.98884206"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38466"
                           xFract="0.23497399"
                           y3="4.27676"
                           yFract="0.7257575"
                           z3="1.26047"
                           zFract="0.22849706"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.86124"
                           xFract="0.99464054"
                           y3="3.09429"
                           yFract="0.52509474"
                           z3="2.82729"
                           zFract="0.51252901"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49861"
                           xFract="0.25431108"
                           y3="4.23225"
                           yFract="0.71820424"
                           z3="4.26976"
                           zFract="0.7740189"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9204"
                           xFract="0.49558596"
                           y3="0.14586"
                           yFract="0.02475215"
                           z3="0.0582"
                           zFract="0.01055045"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5587"
                           xFract="0.77360215"
                           y3="1.3807"
                           yFract="0.23430199"
                           z3="1.52813"
                           zFract="0.27701826"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.7243"
                           xFract="0.46230819"
                           y3="5.8427"
                           yFract="0.99149434"
                           z3="2.69606"
                           zFract="0.48873974"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.40666"
                           xFract="0.74780127"
                           y3="1.30213"
                           yFract="0.22096882"
                           z3="3.99275"
                           zFract="0.72380273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07286"
                           xFract="0.52145811"
                           y3="2.76589"
                           yFract="0.46936592"
                           z3="5.49423"
                           zFract="0.9959899"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.47258"
                           xFract="0.75898776"
                           y3="4.5717"
                           yFract="0.77580822"
                           z3="1.4149"
                           zFract="0.25649201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.06992"
                           xFract="0.5209592"
                           y3="3.11221"
                           yFract="0.52813573"
                           z3="2.72226"
                           zFract="0.49348925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38654"
                           xFract="0.74438694"
                           y3="4.63031"
                           yFract="0.78575422"
                           z3="4.13112"
                           zFract="0.74888634"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s8s10s12s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.845">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09611"
                           xFract="0.01630967"
                           y3="0.07447"
                           yFract="0.01263741"
                           z3="0.05326"
                           zFract="0.00965493"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38137"
                           xFract="0.23441569"
                           y3="1.67567"
                           yFract="0.2843578"
                           z3="1.37606"
                           zFract="0.24945113"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09466"
                           xFract="0.01606361"
                           y3="5.63238"
                           yFract="0.95580346"
                           z3="2.7968"
                           zFract="0.50700181"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53699"
                           xFract="0.26082409"
                           y3="1.59079"
                           yFract="0.26995384"
                           z3="4.05266"
                           zFract="0.73466317"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.69902"
                           xFract="0.96711214"
                           y3="2.82238"
                           yFract="0.47895216"
                           z3="5.44685"
                           zFract="0.98740089"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3818"
                           xFract="0.23448866"
                           y3="4.26321"
                           yFract="0.72345809"
                           z3="1.2629"
                           zFract="0.22893757"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.84841"
                           xFract="0.99246332"
                           y3="3.10041"
                           yFract="0.52613329"
                           z3="2.83577"
                           zFract="0.51406626"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49133"
                           xFract="0.25307568"
                           y3="4.2360"
                           yFract="0.71884061"
                           z3="4.26309"
                           zFract="0.77280976"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91411"
                           xFract="0.49451856"
                           y3="0.15157"
                           yFract="0.02572112"
                           z3="0.05361"
                           zFract="0.00971838"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55131"
                           xFract="0.77234808"
                           y3="1.38617"
                           yFract="0.23523024"
                           z3="1.5271"
                           zFract="0.27683154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72357"
                           xFract="0.46218431"
                           y3="5.83297"
                           yFract="0.98984318"
                           z3="2.70045"
                           zFract="0.48953555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41089"
                           xFract="0.74851909"
                           y3="1.29998"
                           yFract="0.22060397"
                           z3="3.98854"
                           zFract="0.72303954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07756"
                           xFract="0.52225569"
                           y3="2.75619"
                           yFract="0.46771985"
                           z3="5.48841"
                           zFract="0.99493485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.46715"
                           xFract="0.7580663"
                           y3="4.57465"
                           yFract="0.77630883"
                           z3="1.4171"
                           zFract="0.25689083"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07419"
                           xFract="0.52168381"
                           y3="3.10661"
                           yFract="0.52718542"
                           z3="2.73529"
                           zFract="0.49585132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3941"
                           xFract="0.74566986"
                           y3="4.63913"
                           yFract="0.78725095"
                           z3="4.13293"
                           zFract="0.74921446"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s8s10s12s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.846">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10311"
                           xFract="0.01749756"
                           y3="0.07243"
                           yFract="0.01229122"
                           z3="0.05152"
                           zFract="0.00933951"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38297"
                           xFract="0.2346872"
                           y3="1.67758"
                           yFract="0.28468192"
                           z3="1.36999"
                           zFract="0.24835076"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10194"
                           xFract="0.01729901"
                           y3="5.6362"
                           yFract="0.95645171"
                           z3="2.80066"
                           zFract="0.50770155"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5354"
                           xFract="0.26055427"
                           y3="1.59781"
                           yFract="0.27114512"
                           z3="4.05447"
                           zFract="0.73499129"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70773"
                           xFract="0.96859021"
                           y3="2.82135"
                           yFract="0.47877737"
                           z3="5.43879"
                           zFract="0.98593978"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37984"
                           xFract="0.23415605"
                           y3="4.2498"
                           yFract="0.72118244"
                           z3="1.26496"
                           zFract="0.229311"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83504"
                           xFract="0.99019446"
                           y3="3.10553"
                           yFract="0.52700214"
                           z3="2.8441"
                           zFract="0.51557632"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48469"
                           xFract="0.25194888"
                           y3="4.24039"
                           yFract="0.71958558"
                           z3="4.25689"
                           zFract="0.77168583"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.90738"
                           xFract="0.49337649"
                           y3="0.15666"
                           yFract="0.02658488"
                           z3="0.04926"
                           zFract="0.00892982"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54348"
                           xFract="0.77101934"
                           y3="1.39154"
                           yFract="0.23614152"
                           z3="1.52611"
                           zFract="0.27665208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72291"
                           xFract="0.46207231"
                           y3="5.82334"
                           yFract="0.98820899"
                           z3="2.7046"
                           zFract="0.49028786"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41519"
                           xFract="0.74924879"
                           y3="1.29808"
                           yFract="0.22028154"
                           z3="3.98443"
                           zFract="0.72229449"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.08285"
                           xFract="0.52315339"
                           y3="2.74755"
                           yFract="0.46625366"
                           z3="5.4831"
                           zFract="0.99397226"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.46099"
                           xFract="0.75702096"
                           y3="4.57698"
                           yFract="0.77670422"
                           z3="1.41793"
                           zFract="0.25704129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07826"
                           xFract="0.52237448"
                           y3="3.10032"
                           yFract="0.52611802"
                           z3="2.74807"
                           zFract="0.49816807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4008"
                           xFract="0.74680684"
                           y3="4.64702"
                           yFract="0.78858987"
                           z3="4.13592"
                           zFract="0.74975648"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s8s10s12s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.847">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11021"
                           xFract="0.01870241"
                           y3="0.0704"
                           yFract="0.01194674"
                           z3="0.04913"
                           zFract="0.00890625"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38482"
                           xFract="0.23500115"
                           y3="1.6790"
                           yFract="0.2849229"
                           z3="1.36482"
                           zFract="0.24741355"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1106"
                           xFract="0.0187686"
                           y3="5.64198"
                           yFract="0.95743256"
                           z3="2.80439"
                           zFract="0.50837772"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53315"
                           xFract="0.26017245"
                           y3="1.60438"
                           yFract="0.27226003"
                           z3="4.05606"
                           zFract="0.73527952"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.71597"
                           xFract="0.96998852"
                           y3="2.82092"
                           yFract="0.4787044"
                           z3="5.43072"
                           zFract="0.98447685"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37878"
                           xFract="0.23397617"
                           y3="4.23662"
                           yFract="0.71894582"
                           z3="1.26667"
                           zFract="0.22962099"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82123"
                           xFract="0.98785093"
                           y3="3.10959"
                           yFract="0.52769112"
                           z3="2.85216"
                           zFract="0.51703743"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47879"
                           xFract="0.25094766"
                           y3="4.24536"
                           yFract="0.72042898"
                           z3="4.25125"
                           zFract="0.77066342"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.90026"
                           xFract="0.49216824"
                           y3="0.16107"
                           yFract="0.02733325"
                           z3="0.04517"
                           zFract="0.00818838"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53531"
                           xFract="0.76963291"
                           y3="1.39673"
                           yFract="0.23702225"
                           z3="1.52512"
                           zFract="0.27647261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72228"
                           xFract="0.4619654"
                           y3="5.81392"
                           yFract="0.98661043"
                           z3="2.70849"
                           zFract="0.49099304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.41956"
                           xFract="0.74999037"
                           y3="1.29639"
                           yFract="0.21999475"
                           z3="3.98047"
                           zFract="0.72157662"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.08871"
                           xFract="0.52414782"
                           y3="2.74008"
                           yFract="0.46498602"
                           z3="5.47832"
                           zFract="0.99310575"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4542"
                           xFract="0.75586871"
                           y3="4.57873"
                           yFract="0.7770012"
                           z3="1.41741"
                           zFract="0.25694702"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08214"
                           xFract="0.52303291"
                           y3="3.09345"
                           yFract="0.52495219"
                           z3="2.76052"
                           zFract="0.500425"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40658"
                           xFract="0.74778769"
                           y3="4.65397"
                           yFract="0.78976927"
                           z3="4.14011"
                           zFract="0.75051604"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s8s10s12s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.848">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11735"
                           xFract="0.01991406"
                           y3="0.06841"
                           yFract="0.01160904"
                           z3="0.04619"
                           zFract="0.00837329"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38689"
                           xFract="0.23535242"
                           y3="1.67994"
                           yFract="0.28508241"
                           z3="1.36064"
                           zFract="0.2466558"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12052"
                           xFract="0.020452"
                           y3="5.64965"
                           yFract="0.95873415"
                           z3="2.80782"
                           zFract="0.50899951"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53026"
                           xFract="0.25968202"
                           y3="1.61044"
                           yFract="0.2732884"
                           z3="4.05734"
                           zFract="0.73551156"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.72365"
                           xFract="0.9712918"
                           y3="2.82108"
                           yFract="0.47873156"
                           z3="5.42273"
                           zFract="0.98302843"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37861"
                           xFract="0.23394732"
                           y3="4.22373"
                           yFract="0.71675842"
                           z3="1.26806"
                           zFract="0.22987297"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.80706"
                           xFract="0.98544631"
                           y3="3.11257"
                           yFract="0.52819682"
                           z3="2.85984"
                           zFract="0.51842965"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47371"
                           xFract="0.2500856"
                           y3="4.25081"
                           yFract="0.72135384"
                           z3="4.24623"
                           zFract="0.76975339"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.89279"
                           xFract="0.4909006"
                           y3="0.16474"
                           yFract="0.02795604"
                           z3="0.04135"
                           zFract="0.0074959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.52692"
                           xFract="0.76820914"
                           y3="1.40168"
                           yFract="0.23786225"
                           z3="1.5241"
                           zFract="0.27628771"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72166"
                           xFract="0.46186018"
                           y3="5.8048"
                           yFract="0.98506279"
                           z3="2.71208"
                           zFract="0.49164383"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42397"
                           xFract="0.75073874"
                           y3="1.29488"
                           yFract="0.21973851"
                           z3="3.9767"
                           zFract="0.7208932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0951"
                           xFract="0.52523219"
                           y3="2.73387"
                           yFract="0.46393219"
                           z3="5.47406"
                           zFract="0.9923335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.44689"
                           xFract="0.75462822"
                           y3="4.57993"
                           yFract="0.77720483"
                           z3="1.41559"
                           zFract="0.2566171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08581"
                           xFract="0.5236557"
                           y3="3.08607"
                           yFract="0.52369982"
                           z3="2.77259"
                           zFract="0.50261304"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41139"
                           xFract="0.74860394"
                           y3="4.65997"
                           yFract="0.79078746"
                           z3="4.14547"
                           zFract="0.7514877"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s8s10s12s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.849">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12446"
                           xFract="0.02112061"
                           y3="0.06647"
                           yFract="0.01127982"
                           z3="0.0428"
                           zFract="0.00775875"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38917"
                           xFract="0.23573933"
                           y3="1.68041"
                           yFract="0.28516217"
                           z3="1.35752"
                           zFract="0.24609021"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13151"
                           xFract="0.02231698"
                           y3="5.65909"
                           yFract="0.9603361"
                           z3="2.81082"
                           zFract="0.50954334"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52677"
                           xFract="0.25908977"
                           y3="1.61594"
                           yFract="0.27422174"
                           z3="4.05826"
                           zFract="0.73567833"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73068"
                           xFract="0.97248477"
                           y3="2.8218"
                           yFract="0.47885374"
                           z3="5.41491"
                           zFract="0.98161083"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37932"
                           xFract="0.23406781"
                           y3="4.21122"
                           yFract="0.71463549"
                           z3="1.26916"
                           zFract="0.23007237"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.79265"
                           xFract="0.98300096"
                           y3="3.11448"
                           yFract="0.52852094"
                           z3="2.86701"
                           zFract="0.51972943"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46951"
                           xFract="0.24937287"
                           y3="4.25666"
                           yFract="0.72234657"
                           z3="4.2419"
                           zFract="0.76896846"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88504"
                           xFract="0.48958544"
                           y3="0.16765"
                           yFract="0.02844987"
                           z3="0.03781"
                           zFract="0.00685417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51841"
                           xFract="0.76676501"
                           y3="1.40633"
                           yFract="0.23865135"
                           z3="1.52299"
                           zFract="0.27608649"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72105"
                           xFract="0.46175667"
                           y3="5.79605"
                           yFract="0.98357793"
                           z3="2.71537"
                           zFract="0.49224024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.42841"
                           xFract="0.7514922"
                           y3="1.29349"
                           yFract="0.21950263"
                           z3="3.97317"
                           zFract="0.72025328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10196"
                           xFract="0.52639632"
                           y3="2.72901"
                           yFract="0.46310746"
                           z3="5.4703"
                           zFract="0.99165189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.43917"
                           xFract="0.75331815"
                           y3="4.58063"
                           yFract="0.77732362"
                           z3="1.41256"
                           zFract="0.25606782"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.08927"
                           xFract="0.52424285"
                           y3="3.07831"
                           yFract="0.52238296"
                           z3="2.78423"
                           zFract="0.50472313"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41522"
                           xFract="0.74925388"
                           y3="4.66504"
                           yFract="0.79164783"
                           z3="4.15197"
                           zFract="0.75266601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s8s10s12s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.850">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1315"
                           xFract="0.02231528"
                           y3="0.06459"
                           yFract="0.01096079"
                           z3="0.03908"
                           zFract="0.00708439"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39161"
                           xFract="0.23615339"
                           y3="1.68043"
                           yFract="0.28516556"
                           z3="1.35549"
                           zFract="0.24572221"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14337"
                           xFract="0.0243296"
                           y3="5.67017"
                           yFract="0.96221635"
                           z3="2.81325"
                           zFract="0.50998385"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5227"
                           xFract="0.2583991"
                           y3="1.62085"
                           yFract="0.27505496"
                           z3="4.05879"
                           zFract="0.73577441"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73697"
                           xFract="0.97355217"
                           y3="2.82305"
                           yFract="0.47906586"
                           z3="5.40736"
                           zFract="0.98024217"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38088"
                           xFract="0.23433254"
                           y3="4.19914"
                           yFract="0.71258554"
                           z3="1.27001"
                           zFract="0.23022646"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77808"
                           xFract="0.98052846"
                           y3="3.11537"
                           yFract="0.52867197"
                           z3="2.8736"
                           zFract="0.52092406"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46624"
                           xFract="0.24881795"
                           y3="4.26281"
                           yFract="0.72339021"
                           z3="4.23828"
                           zFract="0.76831222"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.87705"
                           xFract="0.48822955"
                           y3="0.16977"
                           yFract="0.02880962"
                           z3="0.03457"
                           zFract="0.00626682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50987"
                           xFract="0.76531579"
                           y3="1.4106"
                           yFract="0.23937596"
                           z3="1.52177"
                           zFract="0.27586533"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72045"
                           xFract="0.46165485"
                           y3="5.78775"
                           yFract="0.98216944"
                           z3="2.71833"
                           zFract="0.49277683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43285"
                           xFract="0.75224566"
                           y3="1.29217"
                           yFract="0.21927863"
                           z3="3.96993"
                           zFract="0.71966594"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10924"
                           xFract="0.52763172"
                           y3="2.72551"
                           yFract="0.46251352"
                           z3="5.46704"
                           zFract="0.99106092"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.43116"
                           xFract="0.75195887"
                           y3="4.58089"
                           yFract="0.77736774"
                           z3="1.40839"
                           zFract="0.25531188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.0925"
                           xFract="0.52479098"
                           y3="3.07027"
                           yFract="0.52101859"
                           z3="2.79539"
                           zFract="0.50674621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4181"
                           xFract="0.74974261"
                           y3="4.6692"
                           yFract="0.79235377"
                           z3="4.15953"
                           zFract="0.75403648"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.851">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13841"
                           xFract="0.0234879"
                           y3="0.06281"
                           yFract="0.01065873"
                           z3="0.03512"
                           zFract="0.00636653"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39421"
                           xFract="0.23659461"
                           y3="1.68001"
                           yFract="0.28509429"
                           z3="1.35457"
                           zFract="0.24555544"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1559"
                           xFract="0.02645591"
                           y3="5.6827"
                           yFract="0.96434267"
                           z3="2.81502"
                           zFract="0.51030472"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51811"
                           xFract="0.25762019"
                           y3="1.62516"
                           yFract="0.27578636"
                           z3="4.0589"
                           zFract="0.73579435"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74246"
                           xFract="0.97448382"
                           y3="2.82478"
                           yFract="0.47935944"
                           z3="5.40017"
                           zFract="0.97893877"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38324"
                           xFract="0.23473302"
                           y3="4.18757"
                           yFract="0.71062214"
                           z3="1.27067"
                           zFract="0.23034611"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76347"
                           xFract="0.97804917"
                           y3="3.11529"
                           yFract="0.5286584"
                           z3="2.87949"
                           zFract="0.52199179"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46392"
                           xFract="0.24842426"
                           y3="4.26915"
                           yFract="0.7244661"
                           z3="4.23536"
                           zFract="0.76778289"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86887"
                           xFract="0.48684142"
                           y3="0.17112"
                           yFract="0.02903872"
                           z3="0.0316"
                           zFract="0.00572842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50141"
                           xFract="0.76388015"
                           y3="1.41443"
                           yFract="0.2400259"
                           z3="1.5204"
                           zFract="0.27561697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.71989"
                           xFract="0.46155982"
                           y3="5.77996"
                           yFract="0.98084749"
                           z3="2.72097"
                           zFract="0.4932554"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43726"
                           xFract="0.75299402"
                           y3="1.29086"
                           yFract="0.21905632"
                           z3="3.96701"
                           zFract="0.7191366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11687"
                           xFract="0.52892652"
                           y3="2.72342"
                           yFract="0.46215885"
                           z3="5.46425"
                           zFract="0.99055515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.42299"
                           xFract="0.75057243"
                           y3="4.58075"
                           yFract="0.77734399"
                           z3="1.40319"
                           zFract="0.25436923"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09549"
                           xFract="0.52529838"
                           y3="3.06206"
                           yFract="0.51962537"
                           z3="2.80602"
                           zFract="0.5086732"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42007"
                           xFract="0.75007692"
                           y3="4.6725"
                           yFract="0.79291377"
                           z3="4.16806"
                           zFract="0.7555828"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.852">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14515"
                           xFract="0.02463166"
                           y3="0.06112"
                           yFract="0.01037194"
                           z3="0.03104"
                           zFract="0.00562691"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39693"
                           xFract="0.23705619"
                           y3="1.67919"
                           yFract="0.28495514"
                           z3="1.35477"
                           zFract="0.24559169"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16887"
                           xFract="0.0286569"
                           y3="5.69649"
                           yFract="0.9666828"
                           z3="2.81605"
                           zFract="0.51049144"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51307"
                           xFract="0.25676491"
                           y3="1.62886"
                           yFract="0.27641424"
                           z3="4.05857"
                           zFract="0.73573453"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74712"
                           xFract="0.97527461"
                           y3="2.82697"
                           yFract="0.47973108"
                           z3="5.39344"
                           zFract="0.97771876"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38636"
                           xFract="0.23526248"
                           y3="4.17656"
                           yFract="0.70875376"
                           z3="1.27117"
                           zFract="0.23043675"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74894"
                           xFract="0.97558346"
                           y3="3.11435"
                           yFract="0.52849888"
                           z3="2.88462"
                           zFract="0.52292175"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46257"
                           xFract="0.24819516"
                           y3="4.27557"
                           yFract="0.72555556"
                           z3="4.23316"
                           zFract="0.76738407"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86054"
                           xFract="0.48542784"
                           y3="0.1717"
                           yFract="0.02913714"
                           z3="0.02892"
                           zFract="0.0052426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49308"
                           xFract="0.76246656"
                           y3="1.41778"
                           yFract="0.24059439"
                           z3="1.51884"
                           zFract="0.27533418"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.71938"
                           xFract="0.46147327"
                           y3="5.77273"
                           yFract="0.97962057"
                           z3="2.72327"
                           zFract="0.49367235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44163"
                           xFract="0.7537356"
                           y3="1.28949"
                           yFract="0.21882384"
                           z3="3.96446"
                           zFract="0.71867434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12476"
                           xFract="0.53026544"
                           y3="2.72273"
                           yFract="0.46204176"
                           z3="5.46191"
                           zFract="0.99013095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.41477"
                           xFract="0.74917752"
                           y3="4.58027"
                           yFract="0.77726253"
                           z3="1.39707"
                           zFract="0.2532598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09825"
                           xFract="0.52576674"
                           y3="3.05378"
                           yFract="0.51822027"
                           z3="2.81608"
                           zFract="0.51049687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42116"
                           xFract="0.75026189"
                           y3="4.67499"
                           yFract="0.79333632"
                           z3="4.17744"
                           zFract="0.75728319"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.853">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15166"
                           xFract="0.02573639"
                           y3="0.05955"
                           yFract="0.01010551"
                           z3="0.02693"
                           zFract="0.00488185"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39975"
                           xFract="0.23753474"
                           y3="1.67799"
                           yFract="0.2847515"
                           z3="1.35605"
                           zFract="0.24582373"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.18205"
                           xFract="0.03089352"
                           y3="5.71134"
                           yFract="0.96920282"
                           z3="2.81627"
                           zFract="0.51053132"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50764"
                           xFract="0.25584345"
                           y3="1.63197"
                           yFract="0.276942"
                           z3="4.05783"
                           zFract="0.73560038"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75091"
                           xFract="0.97591776"
                           y3="2.82956"
                           yFract="0.48017059"
                           z3="5.38728"
                           zFract="0.97660208"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39019"
                           xFract="0.23591242"
                           y3="4.16617"
                           yFract="0.7069906"
                           z3="1.27158"
                           zFract="0.23051107"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7346"
                           xFract="0.97314999"
                           y3="3.11266"
                           yFract="0.52821209"
                           z3="2.88891"
                           zFract="0.52369944"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46216"
                           xFract="0.24812559"
                           y3="4.28195"
                           yFract="0.72663823"
                           z3="4.23164"
                           zFract="0.76710853"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.85212"
                           xFract="0.48399898"
                           y3="0.17152"
                           yFract="0.0291066"
                           z3="0.02652"
                           zFract="0.00480753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48498"
                           xFract="0.76109201"
                           y3="1.42059"
                           yFract="0.24107124"
                           z3="1.51708"
                           zFract="0.27501513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.71898"
                           xFract="0.46140539"
                           y3="5.7661"
                           yFract="0.97849548"
                           z3="2.72522"
                           zFract="0.49402584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44591"
                           xFract="0.75446191"
                           y3="1.28801"
                           yFract="0.21857269"
                           z3="3.96233"
                           zFract="0.71828822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.13284"
                           xFract="0.53163659"
                           y3="2.7234"
                           yFract="0.46215546"
                           z3="5.45997"
                           zFract="0.98977927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.4066"
                           xFract="0.74779108"
                           y3="4.57948"
                           yFract="0.77712847"
                           z3="1.39013"
                           zFract="0.25200173"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10074"
                           xFract="0.52618929"
                           y3="3.04554"
                           yFract="0.51682196"
                           z3="2.82554"
                           zFract="0.51221178"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42145"
                           xFract="0.7503111"
                           y3="4.67675"
                           yFract="0.79363499"
                           z3="4.18753"
                           zFract="0.7591123"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.854">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15791"
                           xFract="0.02679701"
                           y3="0.05812"
                           yFract="0.00986285"
                           z3="0.02289"
                           zFract="0.00414948"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40266"
                           xFract="0.23802856"
                           y3="1.67644"
                           yFract="0.28448847"
                           z3="1.35838"
                           zFract="0.24624611"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.19523"
                           xFract="0.03313014"
                           y3="5.72704"
                           yFract="0.97186707"
                           z3="2.81565"
                           zFract="0.51041892"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5019"
                           xFract="0.25486938"
                           y3="1.63451"
                           yFract="0.27737303"
                           z3="4.05667"
                           zFract="0.7353901"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75383"
                           xFract="0.97641328"
                           y3="2.83252"
                           yFract="0.4806729"
                           z3="5.38177"
                           zFract="0.97560324"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39467"
                           xFract="0.23667267"
                           y3="4.15644"
                           yFract="0.70533944"
                           z3="1.27193"
                           zFract="0.23057452"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.72057"
                           xFract="0.97076913"
                           y3="3.11033"
                           yFract="0.52781669"
                           z3="2.8923"
                           zFract="0.52431398"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46267"
                           xFract="0.24821213"
                           y3="4.28819"
                           yFract="0.72769715"
                           z3="4.23078"
                           zFract="0.76695263"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.84365"
                           xFract="0.48256164"
                           y3="0.17064"
                           yFract="0.02895726"
                           z3="0.02438"
                           zFract="0.00441959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47715"
                           xFract="0.75976328"
                           y3="1.42281"
                           yFract="0.24144797"
                           z3="1.51508"
                           zFract="0.27465257"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.71872"
                           xFract="0.46136127"
                           y3="5.76013"
                           yFract="0.97748238"
                           z3="2.72682"
                           zFract="0.49431589"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45007"
                           xFract="0.75516785"
                           y3="1.28634"
                           yFract="0.21828929"
                           z3="3.96068"
                           zFract="0.7179891"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14101"
                           xFract="0.53302303"
                           y3="2.72539"
                           yFract="0.46249316"
                           z3="5.45841"
                           zFract="0.98949648"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39859"
                           xFract="0.7464318"
                           y3="4.57843"
                           yFract="0.77695029"
                           z3="1.3825"
                           zFract="0.25061856"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10295"
                           xFract="0.52656432"
                           y3="3.03742"
                           yFract="0.51544401"
                           z3="2.83436"
                           zFract="0.51381066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42101"
                           xFract="0.75023643"
                           y3="4.67783"
                           yFract="0.79381826"
                           z3="4.19821"
                           zFract="0.76104837"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s1s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.855">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16385"
                           xFract="0.02780501"
                           y3="0.05684"
                           yFract="0.00964563"
                           z3="0.01899"
                           zFract="0.00344249"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40563"
                           xFract="0.23853256"
                           y3="1.67458"
                           yFract="0.28417283"
                           z3="1.36171"
                           zFract="0.24684977"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.20821"
                           xFract="0.03533281"
                           y3="5.74339"
                           yFract="0.97464164"
                           z3="2.81415"
                           zFract="0.510147"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49593"
                           xFract="0.25385629"
                           y3="1.63652"
                           yFract="0.27771413"
                           z3="4.05515"
                           zFract="0.73511456"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75587"
                           xFract="0.97675947"
                           y3="2.83581"
                           yFract="0.48123121"
                           z3="5.37701"
                           zFract="0.97474035"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39973"
                           xFract="0.23753134"
                           y3="4.14741"
                           yFract="0.70380707"
                           z3="1.27229"
                           zFract="0.23063978"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70697"
                           xFract="0.96846124"
                           y3="3.10749"
                           yFract="0.52733475"
                           z3="2.89475"
                           zFract="0.52475811"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46404"
                           xFract="0.24844462"
                           y3="4.29417"
                           yFract="0.72871194"
                           z3="4.23052"
                           zFract="0.7669055"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.83517"
                           xFract="0.4811226"
                           y3="0.1691"
                           yFract="0.02869593"
                           z3="0.02249"
                           zFract="0.00407697"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46967"
                           xFract="0.75849393"
                           y3="1.42438"
                           yFract="0.2417144"
                           z3="1.51283"
                           zFract="0.27424469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.71866"
                           xFract="0.46135109"
                           y3="5.75484"
                           yFract="0.97658468"
                           z3="2.72808"
                           zFract="0.4945443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45406"
                           xFract="0.75584495"
                           y3="1.28442"
                           yFract="0.21796347"
                           z3="3.95953"
                           zFract="0.71778063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14917"
                           xFract="0.53440776"
                           y3="2.72864"
                           yFract="0.46304467"
                           z3="5.45719"
                           zFract="0.98927532"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39082"
                           xFract="0.74511325"
                           y3="4.57716"
                           yFract="0.77673477"
                           z3="1.37427"
                           zFract="0.24912664"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10488"
                           xFract="0.52689184"
                           y3="3.02952"
                           yFract="0.5141034"
                           z3="2.84254"
                           zFract="0.51529352"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41991"
                           xFract="0.75004976"
                           y3="4.67831"
                           yFract="0.79389972"
                           z3="4.20932"
                           zFract="0.76306238"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s2s3;s5;s3s4;s1s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.856">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16946"
                           xFract="0.02875702"
                           y3="0.05572"
                           yFract="0.00945557"
                           z3="0.01532"
                           zFract="0.0027772"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40865"
                           xFract="0.23904505"
                           y3="1.67246"
                           yFract="0.28381307"
                           z3="1.36598"
                           zFract="0.24762383"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.22081"
                           xFract="0.03747101"
                           y3="5.76015"
                           yFract="0.97748577"
                           z3="2.81178"
                           zFract="0.50971737"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48982"
                           xFract="0.25281943"
                           y3="1.63804"
                           yFract="0.27797207"
                           z3="4.05329"
                           zFract="0.73477738"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75708"
                           xFract="0.9769648"
                           y3="2.83939"
                           yFract="0.48183872"
                           z3="5.37305"
                           zFract="0.97402248"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40533"
                           xFract="0.23848165"
                           y3="4.13911"
                           yFract="0.70239857"
                           z3="1.27269"
                           zFract="0.23071229"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69389"
                           xFract="0.96624159"
                           y3="3.10428"
                           yFract="0.52679002"
                           z3="2.89624"
                           zFract="0.52502822"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46622"
                           xFract="0.24881456"
                           y3="4.29982"
                           yFract="0.72967073"
                           z3="4.2308"
                           zFract="0.76695626"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.8267"
                           xFract="0.47968526"
                           y3="0.16695"
                           yFract="0.02833108"
                           z3="0.02085"
                           zFract="0.00377967"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46257"
                           xFract="0.75728908"
                           y3="1.42526"
                           yFract="0.24186373"
                           z3="1.51033"
                           zFract="0.27379149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.71885"
                           xFract="0.46138333"
                           y3="5.75025"
                           yFract="0.97580576"
                           z3="2.72899"
                           zFract="0.49470926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45786"
                           xFract="0.7564898"
                           y3="1.2822"
                           yFract="0.21758674"
                           z3="3.95893"
                           zFract="0.71767187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15723"
                           xFract="0.53577553"
                           y3="2.73307"
                           yFract="0.46379644"
                           z3="5.45626"
                           zFract="0.98910673"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38336"
                           xFract="0.7438473"
                           y3="4.5757"
                           yFract="0.77648701"
                           z3="1.36556"
                           zFract="0.24754769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10649"
                           xFract="0.52716505"
                           y3="3.0219"
                           yFract="0.5128103"
                           z3="2.85004"
                           zFract="0.51665312"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41824"
                           xFract="0.74976637"
                           y3="4.67826"
                           yFract="0.79389123"
                           z3="4.22073"
                           zFract="0.76513077"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.857">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1747"
                           xFract="0.02964624"
                           y3="0.05477"
                           yFract="0.00929436"
                           z3="0.01193"
                           zFract="0.00216266"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41172"
                           xFract="0.23956602"
                           y3="1.67013"
                           yFract="0.28341767"
                           z3="1.37109"
                           zFract="0.24855017"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.23286"
                           xFract="0.03951587"
                           y3="5.77714"
                           yFract="0.98036894"
                           z3="2.80854"
                           zFract="0.50913003"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48365"
                           xFract="0.2517724"
                           y3="1.63913"
                           yFract="0.27815704"
                           z3="4.05115"
                           zFract="0.73438944"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75747"
                           xFract="0.97703098"
                           y3="2.84323"
                           yFract="0.48249037"
                           z3="5.36996"
                           zFract="0.97346233"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4114"
                           xFract="0.23951172"
                           y3="4.13156"
                           yFract="0.70111735"
                           z3="1.27317"
                           zFract="0.2307993"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68143"
                           xFract="0.96412715"
                           y3="3.10083"
                           yFract="0.52620456"
                           z3="2.89673"
                           zFract="0.52511705"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46914"
                           xFract="0.24931008"
                           y3="4.30503"
                           yFract="0.73055486"
                           z3="4.23155"
                           zFract="0.76709222"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.8183"
                           xFract="0.47825979"
                           y3="0.16426"
                           yFract="0.02787459"
                           z3="0.01945"
                           zFract="0.00352588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4559"
                           xFract="0.75615719"
                           y3="1.42543"
                           yFract="0.24189258"
                           z3="1.50756"
                           zFract="0.27328935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.71936"
                           xFract="0.46146988"
                           y3="5.74639"
                           yFract="0.97515073"
                           z3="2.72955"
                           zFract="0.49481078"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46143"
                           xFract="0.75709562"
                           y3="1.27962"
                           yFract="0.21714892"
                           z3="3.95891"
                           zFract="0.71766824"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16508"
                           xFract="0.53710766"
                           y3="2.7386"
                           yFract="0.46473487"
                           z3="5.4556"
                           zFract="0.98898708"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37629"
                           xFract="0.74264754"
                           y3="4.57409"
                           yFract="0.7762138"
                           z3="1.35647"
                           zFract="0.24589987"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10779"
                           xFract="0.52738566"
                           y3="3.01463"
                           yFract="0.5115766"
                           z3="2.85685"
                           zFract="0.51788763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41607"
                           xFract="0.74939812"
                           y3="4.67774"
                           yFract="0.79380299"
                           z3="4.2323"
                           zFract="0.76722817"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.858">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17955"
                           xFract="0.03046927"
                           y3="0.0540"
                           yFract="0.00916369"
                           z3="0.0089"
                           zFract="0.00161339"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41484"
                           xFract="0.24009548"
                           y3="1.66763"
                           yFract="0.28299343"
                           z3="1.37698"
                           zFract="0.2496179"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24419"
                           xFract="0.04143855"
                           y3="5.79413"
                           yFract="0.98325211"
                           z3="2.80444"
                           zFract="0.50838678"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47749"
                           xFract="0.25072706"
                           y3="1.63985"
                           yFract="0.27827922"
                           z3="4.0488"
                           zFract="0.73396343"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75712"
                           xFract="0.97697159"
                           y3="2.84728"
                           yFract="0.48317764"
                           z3="5.36779"
                           zFract="0.97306895"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41789"
                           xFract="0.24061306"
                           y3="4.12477"
                           yFract="0.6999651"
                           z3="1.27377"
                           zFract="0.23090807"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.66967"
                           xFract="0.9621315"
                           y3="3.09725"
                           yFract="0.52559704"
                           z3="2.89624"
                           zFract="0.52502822"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4727"
                           xFract="0.2499142"
                           y3="4.30974"
                           yFract="0.73135414"
                           z3="4.23271"
                           zFract="0.7673025"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.80998"
                           xFract="0.47684791"
                           y3="0.16111"
                           yFract="0.02734004"
                           z3="0.01827"
                           zFract="0.00331197"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44966"
                           xFract="0.75509828"
                           y3="1.42486"
                           yFract="0.24179585"
                           z3="1.50451"
                           zFract="0.27273645"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72022"
                           xFract="0.46161582"
                           y3="5.74325"
                           yFract="0.97461788"
                           z3="2.72978"
                           zFract="0.49485247"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46474"
                           xFract="0.75765732"
                           y3="1.27665"
                           yFract="0.21664492"
                           z3="3.95949"
                           zFract="0.71777338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17263"
                           xFract="0.53838888"
                           y3="2.74512"
                           yFract="0.4658413"
                           z3="5.45517"
                           zFract="0.98890913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36965"
                           xFract="0.74152074"
                           y3="4.57235"
                           yFract="0.77591852"
                           z3="1.3471"
                           zFract="0.24420128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10877"
                           xFract="0.52755196"
                           y3="3.00778"
                           yFract="0.51041417"
                           z3="2.86296"
                           zFract="0.51899524"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41347"
                           xFract="0.74895691"
                           y3="4.67681"
                           yFract="0.79364517"
                           z3="4.24389"
                           zFract="0.7693292"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.859">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1840"
                           xFract="0.03122443"
                           y3="0.05341"
                           yFract="0.00906357"
                           z3="0.00627"
                           zFract="0.00113662"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41801"
                           xFract="0.24063342"
                           y3="1.66503"
                           yFract="0.28255221"
                           z3="1.38355"
                           zFract="0.25080891"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25468"
                           xFract="0.04321868"
                           y3="5.81093"
                           yFract="0.98610304"
                           z3="2.7995"
                           zFract="0.50749126"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47143"
                           xFract="0.24969869"
                           y3="1.64028"
                           yFract="0.27835219"
                           z3="4.04631"
                           zFract="0.73351205"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75606"
                           xFract="0.97679171"
                           y3="2.85152"
                           yFract="0.48389716"
                           z3="5.36657"
                           zFract="0.97284779"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42474"
                           xFract="0.24177549"
                           y3="4.11875"
                           yFract="0.69894352"
                           z3="1.27453"
                           zFract="0.23104584"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65869"
                           xFract="0.96026822"
                           y3="3.09367"
                           yFract="0.52498953"
                           z3="2.89476"
                           zFract="0.52475993"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47684"
                           xFract="0.25061675"
                           y3="4.31388"
                           yFract="0.73205669"
                           z3="4.23419"
                           zFract="0.76757079"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.80177"
                           xFract="0.47545469"
                           y3="0.15756"
                           yFract="0.02673761"
                           z3="0.01731"
                           zFract="0.00313794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44388"
                           xFract="0.75411742"
                           y3="1.42351"
                           yFract="0.24156676"
                           z3="1.5012"
                           zFract="0.27213641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72151"
                           xFract="0.46183473"
                           y3="5.74083"
                           yFract="0.97420721"
                           z3="2.72968"
                           zFract="0.49483435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46775"
                           xFract="0.75816811"
                           y3="1.27325"
                           yFract="0.21606794"
                           z3="3.9607"
                           zFract="0.71799273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17979"
                           xFract="0.53960391"
                           y3="2.75253"
                           yFract="0.46709876"
                           z3="5.45492"
                           zFract="0.98886381"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36348"
                           xFract="0.74047371"
                           y3="4.57051"
                           yFract="0.77560628"
                           z3="1.33755"
                           zFract="0.24247006"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10942"
                           xFract="0.52766227"
                           y3="3.00139"
                           yFract="0.5093298"
                           z3="2.86838"
                           zFract="0.51997778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4105"
                           xFract="0.74845291"
                           y3="4.67553"
                           yFract="0.79342796"
                           z3="4.25537"
                           zFract="0.77141029"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" 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 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.860">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.18804"
                           xFract="0.03191001"
                           y3="0.05298"
                           yFract="0.0089906"
                           z3="0.00408"
                           zFract="0.00073962"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42123"
                           xFract="0.24117985"
                           y3="1.66238"
                           yFract="0.28210251"
                           z3="1.39071"
                           zFract="0.25210687"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.26423"
                           xFract="0.0448393"
                           y3="5.82736"
                           yFract="0.98889117"
                           z3="2.79376"
                           zFract="0.50645072"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46553"
                           xFract="0.24869747"
                           y3="1.64049"
                           yFract="0.27838783"
                           z3="4.04375"
                           zFract="0.73304797"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75438"
                           xFract="0.97650662"
                           y3="2.8559"
                           yFract="0.48464044"
                           z3="5.36631"
                           zFract="0.97280066"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4319"
                           xFract="0.24299053"
                           y3="4.11351"
                           yFract="0.69805431"
                           z3="1.27547"
                           zFract="0.23121625"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.64855"
                           xFract="0.95854748"
                           y3="3.09017"
                           yFract="0.52439558"
                           z3="2.89232"
                           zFract="0.5243176"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48145"
                           xFract="0.25139906"
                           y3="4.3174"
                           yFract="0.73265402"
                           z3="4.23592"
                           zFract="0.76788441"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.7937"
                           xFract="0.47408522"
                           y3="0.1537"
                           yFract="0.02608258"
                           z3="0.01657"
                           zFract="0.0030038"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43857"
                           xFract="0.75321633"
                           y3="1.42138"
                           yFract="0.2412053"
                           z3="1.49762"
                           zFract="0.27148743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72328"
                           xFract="0.46213509"
                           y3="5.73912"
                           yFract="0.97391703"
                           z3="2.72927"
                           zFract="0.49476002"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47043"
                           xFract="0.75862291"
                           y3="1.26941"
                           yFract="0.2154163"
                           z3="3.96255"
                           zFract="0.7183281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18646"
                           xFract="0.5407358"
                           y3="2.76072"
                           yFract="0.46848859"
                           z3="5.45482"
                           zFract="0.98884568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35783"
                           xFract="0.73951491"
                           y3="4.5686"
                           yFract="0.77528216"
                           z3="1.32793"
                           zFract="0.24072616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10975"
                           xFract="0.52771827"
                           y3="2.9955"
                           yFract="0.50833028"
                           z3="2.87311"
                           zFract="0.52083523"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40724"
                           xFract="0.74789969"
                           y3="4.67394"
                           yFract="0.79315814"
                           z3="4.26662"
                           zFract="0.77344968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" 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 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.861">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19165"
                           xFract="0.03252262"
                           y3="0.05273"
                           yFract="0.00894817"
                           z3="0.00236"
                           zFract="0.00042782"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42453"
                           xFract="0.24173985"
                           y3="1.65975"
                           yFract="0.28165621"
                           z3="1.39836"
                           zFract="0.25349365"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.27272"
                           xFract="0.04628003"
                           y3="5.84326"
                           yFract="0.99158937"
                           z3="2.78725"
                           zFract="0.50527059"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45985"
                           xFract="0.24773358"
                           y3="1.64056"
                           yFract="0.27839971"
                           z3="4.0412"
                           zFract="0.73258571"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75215"
                           xFract="0.97612819"
                           y3="2.86041"
                           yFract="0.48540578"
                           z3="5.36703"
                           zFract="0.97293118"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43931"
                           xFract="0.24424799"
                           y3="4.10905"
                           yFract="0.69729745"
                           z3="1.2766"
                           zFract="0.23142109"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.63929"
                           xFract="0.95697608"
                           y3="3.08685"
                           yFract="0.52383219"
                           z3="2.88894"
                           zFract="0.52370488"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48646"
                           xFract="0.25224925"
                           y3="4.32026"
                           yFract="0.73313936"
                           z3="4.23782"
                           zFract="0.76822884"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.78578"
                           xFract="0.47274122"
                           y3="0.1496"
                           yFract="0.02538682"
                           z3="0.01604"
                           zFract="0.00290772"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43371"
                           xFract="0.7523916"
                           y3="1.41846"
                           yFract="0.24070979"
                           z3="1.49378"
                           zFract="0.27079132"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.72556"
                           xFract="0.462522"
                           y3="5.73812"
                           yFract="0.97374733"
                           z3="2.72855"
                           zFract="0.4946295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47278"
                           xFract="0.7590217"
                           y3="1.26511"
                           yFract="0.2146866"
                           z3="3.96505"
                           zFract="0.71878129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19256"
                           xFract="0.54177096"
                           y3="2.76955"
                           yFract="0.46998702"
                           z3="5.45484"
                           zFract="0.98884931"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35272"
                           xFract="0.73864776"
                           y3="4.56664"
                           yFract="0.77494955"
                           z3="1.31832"
                           zFract="0.23898406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10978"
                           xFract="0.52772336"
                           y3="2.99014"
                           yFract="0.50742069"
                           z3="2.87715"
                           zFract="0.5215676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40374"
                           xFract="0.74730575"
                           y3="4.6721"
                           yFract="0.7928459"
                           z3="4.27751"
                           zFract="0.77542381"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" 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 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.862">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19483"
                           xFract="0.03306226"
                           y3="0.05265"
                           yFract="0.0089346"
                           z3="0.00114"
                           zFract="0.00020666"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42792"
                           xFract="0.24231513"
                           y3="1.65721"
                           yFract="0.28122518"
                           z3="1.40639"
                           zFract="0.25494933"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.28009"
                           xFract="0.04753071"
                           y3="5.85844"
                           yFract="0.99416539"
                           z3="2.78001"
                           zFract="0.50395813"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45443"
                           xFract="0.24681382"
                           y3="1.64056"
                           yFract="0.27839971"
                           z3="4.03873"
                           zFract="0.73213795"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74944"
                           xFract="0.97566831"
                           y3="2.8650"
                           yFract="0.48618469"
                           z3="5.36871"
                           zFract="0.97323573"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44693"
                           xFract="0.24554109"
                           y3="4.10536"
                           yFract="0.69667127"
                           z3="1.27796"
                           zFract="0.23166763"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.63096"
                           xFract="0.95556249"
                           y3="3.08376"
                           yFract="0.52330782"
                           z3="2.88467"
                           zFract="0.52293082"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49178"
                           xFract="0.25315204"
                           y3="4.32244"
                           yFract="0.7335093"
                           z3="4.23982"
                           zFract="0.76859139"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.77801"
                           xFract="0.47142266"
                           y3="0.14534"
                           yFract="0.0246639"
                           z3="0.01572"
                           zFract="0.00284971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42928"
                           xFract="0.75163983"
                           y3="1.41474"
                           yFract="0.24007851"
                           z3="1.48967"
                           zFract="0.27004626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.7284"
                           xFract="0.46300395"
                           y3="5.73779"
                           yFract="0.97369133"
                           z3="2.72755"
                           zFract="0.49444822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47476"
                           xFract="0.7593577"
                           y3="1.26035"
                           yFract="0.21387884"
                           z3="3.96821"
                           zFract="0.71935414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19802"
                           xFract="0.54269751"
                           y3="2.77892"
                           yFract="0.47157709"
                           z3="5.45497"
                           zFract="0.98887288"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34816"
                           xFract="0.73787393"
                           y3="4.56465"
                           yFract="0.77461185"
                           z3="1.30882"
                           zFract="0.23726191"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.1095"
                           xFract="0.52767584"
                           y3="2.98531"
                           yFract="0.50660105"
                           z3="2.88049"
                           zFract="0.52217307"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40006"
                           xFract="0.74668126"
                           y3="4.67005"
                           yFract="0.79249801"
                           z3="4.28793"
                           zFract="0.77731274"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" 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 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.863">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19758"
                           xFract="0.03352893"
                           y3="0.05272"
                           yFract="0.00894648"
                           z3="0.00045"
                           zFract="0.00008158"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43142"
                           xFract="0.24290907"
                           y3="1.65483"
                           yFract="0.2808213"
                           z3="1.41471"
                           zFract="0.25645757"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.28628"
                           xFract="0.04858114"
                           y3="5.87276"
                           yFract="0.99659546"
                           z3="2.77207"
                           zFract="0.50251877"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44932"
                           xFract="0.24594666"
                           y3="1.64057"
                           yFract="0.2784014"
                           z3="4.03643"
                           zFract="0.73172101"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74634"
                           xFract="0.97514224"
                           y3="2.86966"
                           yFract="0.48697548"
                           z3="5.37136"
                           zFract="0.97371612"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45473"
                           xFract="0.24686473"
                           y3="4.10243"
                           yFract="0.69617405"
                           z3="1.27955"
                           zFract="0.23195587"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.62356"
                           xFract="0.95430673"
                           y3="3.08097"
                           yFract="0.52283436"
                           z3="2.87954"
                           zFract="0.52200085"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49732"
                           xFract="0.25409217"
                           y3="4.32392"
                           yFract="0.73376046"
                           z3="4.24184"
                           zFract="0.76895758"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.77042"
                           xFract="0.47013466"
                           y3="0.14098"
                           yFract="0.02392402"
                           z3="0.0156"
                           zFract="0.00282796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42528"
                           xFract="0.75096104"
                           y3="1.41023"
                           yFract="0.23931317"
                           z3="1.48532"
                           zFract="0.2692577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.73182"
                           xFract="0.46358431"
                           y3="5.73812"
                           yFract="0.97374733"
                           z3="2.7263"
                           zFract="0.49422162"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47636"
                           xFract="0.75962921"
                           y3="1.25516"
                           yFract="0.21299811"
                           z3="3.97202"
                           zFract="0.72004481"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20277"
                           xFract="0.54350357"
                           y3="2.7887"
                           yFract="0.47323673"
                           z3="5.45519"
                           zFract="0.98891276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34418"
                           xFract="0.73719854"
                           y3="4.56268"
                           yFract="0.77427754"
                           z3="1.29953"
                           zFract="0.23557783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10895"
                           xFract="0.52758251"
                           y3="2.98102"
                           yFract="0.50587305"
                           z3="2.88316"
                           zFract="0.52265709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39625"
                           xFract="0.74603471"
                           y3="4.66783"
                           yFract="0.79212129"
                           z3="4.29776"
                           zFract="0.77909471"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" 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 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3;s1s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.864">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1999"
                           xFract="0.03392262"
                           y3="0.05295"
                           yFract="0.00898551"
                           z3="0.00029"
                           zFract="0.00005257"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43506"
                           xFract="0.24352677"
                           y3="1.65269"
                           yFract="0.28045814"
                           z3="1.42319"
                           zFract="0.25799482"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.29123"
                           xFract="0.04942114"
                           y3="5.88608"
                           yFract="0.99885584"
                           z3="2.76349"
                           zFract="0.5009634"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44456"
                           xFract="0.2451389"
                           y3="1.64066"
                           yFract="0.27841667"
                           z3="4.03437"
                           zFract="0.73134757"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74292"
                           xFract="0.97456188"
                           y3="2.87435"
                           yFract="0.48777137"
                           z3="5.37494"
                           zFract="0.9743651"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46268"
                           xFract="0.24821383"
                           y3="4.10027"
                           yFract="0.6958075"
                           z3="1.28139"
                           zFract="0.23228942"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.61711"
                           xFract="0.95321218"
                           y3="3.0785"
                           yFract="0.52241521"
                           z3="2.8736"
                           zFract="0.52092406"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5030"
                           xFract="0.25505605"
                           y3="4.32468"
                           yFract="0.73388943"
                           z3="4.24381"
                           zFract="0.7693147"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.7630"
                           xFract="0.4688755"
                           y3="0.13661"
                           yFract="0.02318244"
                           z3="0.01569"
                           zFract="0.00284427"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42168"
                           xFract="0.75035013"
                           y3="1.40492"
                           yFract="0.23841207"
                           z3="1.48071"
                           zFract="0.268422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.73585"
                           xFract="0.4642682"
                           y3="5.73909"
                           yFract="0.97391193"
                           z3="2.7248"
                           zFract="0.4939497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47758"
                           xFract="0.75983625"
                           y3="1.24956"
                           yFract="0.2120478"
                           z3="3.97649"
                           zFract="0.72085513"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20674"
                           xFract="0.54417728"
                           y3="2.79877"
                           yFract="0.47494559"
                           z3="5.45546"
                           zFract="0.9889617"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34079"
                           xFract="0.73662326"
                           y3="4.56073"
                           yFract="0.77394663"
                           z3="1.29054"
                           zFract="0.23394812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10814"
                           xFract="0.52744505"
                           y3="2.97726"
                           yFract="0.50523498"
                           z3="2.88516"
                           zFract="0.52301964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39235"
                           xFract="0.74537289"
                           y3="4.66547"
                           yFract="0.7917208"
                           z3="4.30689"
                           zFract="0.78074979"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" 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 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3;s1s2;s7s9;s3s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.865">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20181"
                           xFract="0.03424675"
                           y3="0.0533"
                           yFract="0.0090449"
                           z3="0.00067"
                           zFract="0.00012146"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43888"
                           xFract="0.24417502"
                           y3="1.65085"
                           yFract="0.2801459"
                           z3="1.43176"
                           zFract="0.25954838"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.2949"
                           xFract="0.05004393"
                           y3="0.00543"
                           yFract="0.00092146"
                           z3="2.75429"
                           zFract="0.49929563"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44017"
                           xFract="0.24439393"
                           y3="1.6409"
                           yFract="0.2784574"
                           z3="4.03263"
                           zFract="0.73103215"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73926"
                           xFract="0.97394078"
                           y3="2.87905"
                           yFract="0.48856895"
                           z3="5.37944"
                           zFract="0.97518085"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47074"
                           xFract="0.2495816"
                           y3="4.09885"
                           yFract="0.69556653"
                           z3="1.2835"
                           zFract="0.23267192"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.61159"
                           xFract="0.95227544"
                           y3="3.07638"
                           yFract="0.52205545"
                           z3="2.86689"
                           zFract="0.51970767"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50874"
                           xFract="0.25603012"
                           y3="4.32474"
                           yFract="0.73389961"
                           z3="4.24567"
                           zFract="0.76965188"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75575"
                           xFract="0.46764519"
                           y3="0.13227"
                           yFract="0.02244595"
                           z3="0.01598"
                           zFract="0.00289684"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41843"
                           xFract="0.74979861"
                           y3="1.39883"
                           yFract="0.23737861"
                           z3="1.47585"
                           zFract="0.26754098"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.7405"
                           xFract="0.46505729"
                           y3="5.74066"
                           yFract="0.97417836"
                           z3="2.7231"
                           zFract="0.49364153"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47842"
                           xFract="0.75997879"
                           y3="1.24358"
                           yFract="0.211033"
                           z3="3.98161"
                           zFract="0.72178328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20989"
                           xFract="0.54471182"
                           y3="2.80901"
                           yFract="0.4766833"
                           z3="5.45579"
                           zFract="0.98902153"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33799"
                           xFract="0.73614811"
                           y3="4.55886"
                           yFract="0.7736293"
                           z3="1.28194"
                           zFract="0.23238912"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10711"
                           xFract="0.52727027"
                           y3="2.97403"
                           yFract="0.50468686"
                           z3="2.8865"
                           zFract="0.52326256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3884"
                           xFract="0.74470258"
                           y3="4.66302"
                           yFract="0.79130504"
                           z3="4.3152"
                           zFract="0.78225622"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" 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 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s2;s2s3;;s2;s5;;s1s2;s7s9;s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.866">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.2033"
                           xFract="0.0344996"
                           y3="0.05377"
                           yFract="0.00912466"
                           z3="0.0016"
                           zFract="0.00029005"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44291"
                           xFract="0.2448589"
                           y3="1.6494"
                           yFract="0.27989984"
                           z3="1.4403"
                           zFract="0.26109651"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.29726"
                           xFract="0.05044442"
                           y3="0.01633"
                           yFract="0.00277117"
                           z3="2.74453"
                           zFract="0.49752634"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43616"
                           xFract="0.24371344"
                           y3="1.64134"
                           yFract="0.27853207"
                           z3="4.03127"
                           zFract="0.73078561"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73544"
                           xFract="0.97329254"
                           y3="2.88372"
                           yFract="0.48936144"
                           z3="5.38483"
                           zFract="0.97615795"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4789"
                           xFract="0.25096633"
                           y3="4.09817"
                           yFract="0.69545114"
                           z3="1.28589"
                           zFract="0.23310518"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.60701"
                           xFract="0.95149823"
                           y3="3.07461"
                           yFract="0.52175508"
                           z3="2.85946"
                           zFract="0.51836077"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51447"
                           xFract="0.25700249"
                           y3="4.32408"
                           yFract="0.73378761"
                           z3="4.24735"
                           zFract="0.76995643"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.74865"
                           xFract="0.46644033"
                           y3="0.12804"
                           yFract="0.02172813"
                           z3="0.01647"
                           zFract="0.00298567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41553"
                           xFract="0.74930649"
                           y3="1.39196"
                           yFract="0.23621279"
                           z3="1.47075"
                           zFract="0.26661646"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.74578"
                           xFract="0.4659533"
                           y3="5.74283"
                           yFract="0.97454661"
                           z3="2.72121"
                           zFract="0.49329891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47885"
                           xFract="0.76005176"
                           y3="1.23729"
                           yFract="0.2099656"
                           z3="3.98736"
                           zFract="0.72282563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.21216"
                           xFract="0.54509704"
                           y3="2.81928"
                           yFract="0.4784261"
                           z3="5.45616"
                           zFract="0.9890886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3358"
                           xFract="0.73577647"
                           y3="4.5571"
                           yFract="0.77333063"
                           z3="1.27382"
                           zFract="0.23091714"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10591"
                           xFract="0.52706663"
                           y3="2.9713"
                           yFract="0.50422358"
                           z3="2.88719"
                           zFract="0.52338764"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38446"
                           xFract="0.74403397"
                           y3="4.66052"
                           yFract="0.79088079"
                           z3="4.32261"
                           zFract="0.7835995"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" 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 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s2;s2s3;;s2;s5;;s1s2;s7s9;s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.867">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20441"
                           xFract="0.03468796"
                           y3="0.05434"
                           yFract="0.00922139"
                           z3="0.00308"
                           zFract="0.00055834"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4472"
                           xFract="0.24558691"
                           y3="1.64841"
                           yFract="0.27973183"
                           z3="1.44872"
                           zFract="0.26262288"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.29827"
                           xFract="0.05061581"
                           y3="0.02587"
                           yFract="0.00439009"
                           z3="2.73426"
                           zFract="0.49566461"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43254"
                           xFract="0.24309913"
                           y3="1.64202"
                           yFract="0.27864746"
                           z3="4.03036"
                           zFract="0.73062064"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73152"
                           xFract="0.97262732"
                           y3="2.88834"
                           yFract="0.49014544"
                           z3="5.3911"
                           zFract="0.97729457"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48712"
                           xFract="0.25236125"
                           y3="4.09823"
                           yFract="0.69546132"
                           z3="1.28857"
                           zFract="0.233591"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.60335"
                           xFract="0.95087713"
                           y3="3.0732"
                           yFract="0.52151581"
                           z3="2.85136"
                           zFract="0.51689241"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52011"
                           xFract="0.25795958"
                           y3="4.32273"
                           yFract="0.73355851"
                           z3="4.24879"
                           zFract="0.77021747"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.74172"
                           xFract="0.46526432"
                           y3="0.12396"
                           yFract="0.02103576"
                           z3="0.01717"
                           zFract="0.00311256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41292"
                           xFract="0.74886358"
                           y3="1.38435"
                           yFract="0.23492139"
                           z3="1.4654"
                           zFract="0.26564661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.75167"
                           xFract="0.46695282"
                           y3="5.74556"
                           yFract="0.97500988"
                           z3="2.71918"
                           zFract="0.49293091"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4789"
                           xFract="0.76006025"
                           y3="1.23074"
                           yFract="0.20885408"
                           z3="3.99373"
                           zFract="0.72398038"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.2135"
                           xFract="0.54532443"
                           y3="2.82947"
                           yFract="0.48015532"
                           z3="5.45655"
                           zFract="0.9891593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33422"
                           xFract="0.73550834"
                           y3="4.55548"
                           yFract="0.77305572"
                           z3="1.26628"
                           zFract="0.22955029"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10456"
                           xFract="0.52683754"
                           y3="2.96905"
                           yFract="0.50384176"
                           z3="2.88725"
                           zFract="0.52339852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38057"
                           xFract="0.74337385"
                           y3="4.6580"
                           yFract="0.79045315"
                           z3="4.3290"
                           zFract="0.78475788"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" 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 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s2;s2s3;;s2;s5;;s1s2;s7s9;s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.868">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20514"
                           xFract="0.03481184"
                           y3="0.05498"
                           yFract="0.00932999"
                           z3="0.0051"
                           zFract="0.00092452"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45179"
                           xFract="0.24636582"
                           y3="1.64796"
                           yFract="0.27965547"
                           z3="1.45694"
                           zFract="0.26411299"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.29793"
                           xFract="0.05055812"
                           y3="0.03393"
                           yFract="0.00575785"
                           z3="2.72353"
                           zFract="0.49371948"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4293"
                           xFract="0.24254931"
                           y3="1.64297"
                           yFract="0.27880868"
                           z3="4.02994"
                           zFract="0.73054451"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.72759"
                           xFract="0.97196041"
                           y3="2.89288"
                           yFract="0.49091587"
                           z3="5.3982"
                           zFract="0.97858165"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49538"
                           xFract="0.25376295"
                           y3="4.09903"
                           yFract="0.69559708"
                           z3="1.29156"
                           zFract="0.23413303"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.60058"
                           xFract="0.95040707"
                           y3="3.07212"
                           yFract="0.52133253"
                           z3="2.84264"
                           zFract="0.51531165"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52559"
                           xFract="0.25888953"
                           y3="4.32069"
                           yFract="0.73321233"
                           z3="4.24992"
                           zFract="0.77042232"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.73493"
                           xFract="0.46411207"
                           y3="0.12008"
                           yFract="0.02037733"
                           z3="0.01809"
                           zFract="0.00327934"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41058"
                           xFract="0.74846648"
                           y3="1.37601"
                           yFract="0.23350611"
                           z3="1.4598"
                           zFract="0.26463145"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.75818"
                           xFract="0.46805755"
                           y3="5.74885"
                           yFract="0.97556819"
                           z3="2.71704"
                           zFract="0.49254298"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47856"
                           xFract="0.76000255"
                           y3="1.2240"
                           yFract="0.20771032"
                           z3="4.00071"
                           zFract="0.72524571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.21388"
                           xFract="0.54538892"
                           y3="2.83946"
                           yFract="0.4818506"
                           z3="5.45697"
                           zFract="0.98923544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33327"
                           xFract="0.73534713"
                           y3="4.55405"
                           yFract="0.77281305"
                           z3="1.2594"
                           zFract="0.22830309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10314"
                           xFract="0.52659657"
                           y3="2.96725"
                           yFract="0.50353631"
                           z3="2.88668"
                           zFract="0.52329519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37676"
                           xFract="0.7427273"
                           y3="4.65549"
                           yFract="0.79002721"
                           z3="4.33429"
                           zFract="0.78571685"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s2;s2s3;;s2;s5;s4;s1s2;s7s9;s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.869">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20552"
                           xFract="0.03487633"
                           y3="0.05568"
                           yFract="0.00944878"
                           z3="0.00766"
                           zFract="0.0013886"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45672"
                           xFract="0.24720243"
                           y3="1.64812"
                           yFract="0.27968262"
                           z3="1.46486"
                           zFract="0.26554872"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.29622"
                           xFract="0.05026793"
                           y3="0.04043"
                           yFract="0.00686089"
                           z3="2.71238"
                           zFract="0.49169822"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42642"
                           xFract="0.24206058"
                           y3="1.64422"
                           yFract="0.2790208"
                           z3="4.03007"
                           zFract="0.73056807"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.72369"
                           xFract="0.97129859"
                           y3="2.89731"
                           yFract="0.49166763"
                           z3="5.4061"
                           zFract="0.98001376"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50365"
                           xFract="0.25516636"
                           y3="4.10057"
                           yFract="0.69585841"
                           z3="1.29485"
                           zFract="0.23472944"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.5987"
                           xFract="0.95008804"
                           y3="3.07137"
                           yFract="0.52120526"
                           z3="2.83334"
                           zFract="0.51362575"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53084"
                           xFract="0.25978044"
                           y3="4.3180"
                           yFract="0.73275584"
                           z3="4.25069"
                           zFract="0.7705619"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.72829"
                           xFract="0.46298528"
                           y3="0.11645"
                           yFract="0.01976133"
                           z3="0.01921"
                           zFract="0.00348237"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40847"
                           xFract="0.74810842"
                           y3="1.36697"
                           yFract="0.23197204"
                           z3="1.45395"
                           zFract="0.26357097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.76526"
                           xFract="0.46925901"
                           y3="5.75266"
                           yFract="0.97621474"
                           z3="2.71483"
                           zFract="0.49214235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47783"
                           xFract="0.75987867"
                           y3="1.21714"
                           yFract="0.20654619"
                           z3="4.00828"
                           zFract="0.726618"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.21326"
                           xFract="0.54528371"
                           y3="2.84911"
                           yFract="0.48348819"
                           z3="5.45742"
                           zFract="0.98931701"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33294"
                           xFract="0.73529113"
                           y3="4.55284"
                           yFract="0.77260772"
                           z3="1.25327"
                           zFract="0.22719185"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10169"
                           xFract="0.5263505"
                           y3="2.96588"
                           yFract="0.50330382"
                           z3="2.8855"
                           zFract="0.52308128"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37307"
                           xFract="0.74210111"
                           y3="4.65301"
                           yFract="0.78960636"
                           z3="4.33836"
                           zFract="0.78645465"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s2;s2s3;;s2;s5;s4;s1s2;s7s9;s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.870">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20555"
                           xFract="0.03488142"
                           y3="0.05639"
                           yFract="0.00956927"
                           z3="0.01073"
                           zFract="0.00194513"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46202"
                           xFract="0.24810183"
                           y3="1.64895"
                           yFract="0.27982347"
                           z3="1.47242"
                           zFract="0.26691919"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.29313"
                           xFract="0.04974357"
                           y3="0.04527"
                           yFract="0.00768223"
                           z3="2.70089"
                           zFract="0.48961532"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42389"
                           xFract="0.24163125"
                           y3="1.64576"
                           yFract="0.27928213"
                           z3="4.03079"
                           zFract="0.73069859"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7199"
                           xFract="0.97065543"
                           y3="2.90161"
                           yFract="0.49239733"
                           z3="5.4148"
                           zFract="0.98159089"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51191"
                           xFract="0.25656806"
                           y3="4.10287"
                           yFract="0.69624872"
                           z3="1.29847"
                           zFract="0.23538567"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.59768"
                           xFract="0.94991494"
                           y3="3.07092"
                           yFract="0.5211289"
                           z3="2.82351"
                           zFract="0.51184378"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53579"
                           xFract="0.26062045"
                           y3="4.31467"
                           yFract="0.73219075"
                           z3="4.25106"
                           zFract="0.77062897"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.72179"
                           xFract="0.46188224"
                           y3="0.11309"
                           yFract="0.01919114"
                           z3="0.02054"
                           zFract="0.00372348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40657"
                           xFract="0.74778599"
                           y3="1.35728"
                           yFract="0.23032766"
                           z3="1.44785"
                           zFract="0.26246516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.7729"
                           xFract="0.47055551"
                           y3="5.7570"
                           yFract="0.97695123"
                           z3="2.71258"
                           zFract="0.49173447"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47675"
                           xFract="0.7596954"
                           y3="1.21025"
                           yFract="0.20537697"
                           z3="4.01643"
                           zFract="0.72809542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.21161"
                           xFract="0.5450037"
                           y3="2.85832"
                           yFract="0.48505111"
                           z3="5.4579"
                           zFract="0.98940402"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33324"
                           xFract="0.73534204"
                           y3="4.55189"
                           yFract="0.7724465"
                           z3="1.24798"
                           zFract="0.22623288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10029"
                           xFract="0.52611293"
                           y3="2.9649"
                           yFract="0.50313752"
                           z3="2.88372"
                           zFract="0.5227586"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36956"
                           xFract="0.74150547"
                           y3="4.65059"
                           yFract="0.78919569"
                           z3="4.34113"
                           zFract="0.7869568"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s2;s2s3;;s2;s5;s4;s1s2;s7s9;s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.871">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20527"
                           xFract="0.0348339"
                           y3="0.05711"
                           yFract="0.00969145"
                           z3="0.01432"
                           zFract="0.00259592"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46772"
                           xFract="0.24906911"
                           y3="1.6505"
                           yFract="0.2800865"
                           z3="1.47953"
                           zFract="0.26820809"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.28868"
                           xFract="0.04898841"
                           y3="0.04841"
                           yFract="0.00821508"
                           z3="2.68912"
                           zFract="0.48748166"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42167"
                           xFract="0.24125452"
                           y3="1.64759"
                           yFract="0.27959268"
                           z3="4.03213"
                           zFract="0.73094151"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.71627"
                           xFract="0.97003943"
                           y3="2.90575"
                           yFract="0.49309988"
                           z3="5.42425"
                           zFract="0.98330398"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52014"
                           xFract="0.25796468"
                           y3="4.10593"
                           yFract="0.69676799"
                           z3="1.30242"
                           zFract="0.23610172"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.59749"
                           xFract="0.9498827"
                           y3="3.07072"
                           yFract="0.52109496"
                           z3="2.8132"
                           zFract="0.50997479"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54037"
                           xFract="0.26139767"
                           y3="4.31075"
                           yFract="0.73152553"
                           z3="4.25095"
                           zFract="0.77060903"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.71544"
                           xFract="0.46080466"
                           y3="0.11004"
                           yFract="0.01867356"
                           z3="0.02207"
                           zFract="0.00400083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40482"
                           xFract="0.74748902"
                           y3="1.34697"
                           yFract="0.22857808"
                           z3="1.44148"
                           zFract="0.26131041"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.78106"
                           xFract="0.47194024"
                           y3="5.76183"
                           yFract="0.97777087"
                           z3="2.71035"
                           zFract="0.49133022"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47531"
                           xFract="0.75945103"
                           y3="1.20343"
                           yFract="0.20421963"
                           z3="4.02512"
                           zFract="0.72967074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.2089"
                           xFract="0.54454382"
                           y3="2.86695"
                           yFract="0.4865156"
                           z3="5.45842"
                           zFract="0.98949829"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33418"
                           xFract="0.73550156"
                           y3="4.55125"
                           yFract="0.7723379"
                           z3="1.2436"
                           zFract="0.22543888"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09901"
                           xFract="0.52589571"
                           y3="2.96427"
                           yFract="0.50303061"
                           z3="2.88134"
                           zFract="0.52232716"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36625"
                           xFract="0.74094377"
                           y3="4.64824"
                           yFract="0.7887969"
                           z3="4.3425"
                           zFract="0.78720515"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;;s2;s5;s4;s1s2;s7s9;s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.872">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20471"
                           xFract="0.03473887"
                           y3="0.05778"
                           yFract="0.00980515"
                           z3="0.0184"
                           zFract="0.00333554"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47384"
                           xFract="0.25010766"
                           y3="1.65283"
                           yFract="0.2804819"
                           z3="1.48614"
                           zFract="0.26940635"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.28288"
                           xFract="0.04800416"
                           y3="0.04978"
                           yFract="0.00844757"
                           z3="2.67714"
                           zFract="0.48530993"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41973"
                           xFract="0.2409253"
                           y3="1.6497"
                           yFract="0.27995074"
                           z3="4.0341"
                           zFract="0.73129863"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.71285"
                           xFract="0.96945906"
                           y3="2.90972"
                           yFract="0.49377358"
                           z3="5.43444"
                           zFract="0.98515121"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52829"
                           xFract="0.25934771"
                           y3="4.10978"
                           yFract="0.69742133"
                           z3="1.30671"
                           zFract="0.23687941"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.59813"
                           xFract="0.94999131"
                           y3="3.07076"
                           yFract="0.52110174"
                           z3="2.80243"
                           zFract="0.50802241"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54451"
                           xFract="0.26210021"
                           y3="4.30627"
                           yFract="0.73076529"
                           z3="4.25034"
                           zFract="0.77049845"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.70924"
                           xFract="0.45975253"
                           y3="0.10733"
                           yFract="0.01821368"
                           z3="0.02377"
                           zFract="0.00430901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40321"
                           xFract="0.74721581"
                           y3="1.33612"
                           yFract="0.22673685"
                           z3="1.43485"
                           zFract="0.26010853"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.78967"
                           xFract="0.47340134"
                           y3="5.76715"
                           yFract="0.97867366"
                           z3="2.70819"
                           zFract="0.49093866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47355"
                           xFract="0.75915236"
                           y3="1.19677"
                           yFract="0.20308944"
                           z3="4.03436"
                           zFract="0.73134576"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20511"
                           xFract="0.54390067"
                           y3="2.87489"
                           yFract="0.487863"
                           z3="5.45898"
                           zFract="0.98959981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33576"
                           xFract="0.73576968"
                           y3="4.55096"
                           yFract="0.77228868"
                           z3="1.24019"
                           zFract="0.22482071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09791"
                           xFract="0.52570904"
                           y3="2.96395"
                           yFract="0.5029763"
                           z3="2.87838"
                           zFract="0.52179057"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3632"
                           xFract="0.74042619"
                           y3="4.64598"
                           yFract="0.78841338"
                           z3="4.3424"
                           zFract="0.78718702"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a15" 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="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;;s2;s5;s4;s1s2;s7s9;s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.873">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20389"
                           xFract="0.03459972"
                           y3="0.05839"
                           yFract="0.00990866"
                           z3="0.02293"
                           zFract="0.00415673"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4804"
                           xFract="0.25122088"
                           y3="1.65595"
                           yFract="0.28101136"
                           z3="1.49221"
                           zFract="0.27050671"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.27575"
                           xFract="0.04679422"
                           y3="0.04935"
                           yFract="0.00837459"
                           z3="2.66502"
                           zFract="0.48311283"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41802"
                           xFract="0.24063512"
                           y3="1.65206"
                           yFract="0.28035123"
                           z3="4.0367"
                           zFract="0.73176995"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70971"
                           xFract="0.96892621"
                           y3="2.91347"
                           yFract="0.49440995"
                           z3="5.44535"
                           zFract="0.98712897"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53633"
                           xFract="0.26071209"
                           y3="4.11443"
                           yFract="0.69821043"
                           z3="1.31132"
                           zFract="0.23771511"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.59956"
                           xFract="0.95023398"
                           y3="3.07097"
                           yFract="0.52113738"
                           z3="2.79126"
                           zFract="0.50599752"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54813"
                           xFract="0.26271452"
                           y3="4.30128"
                           yFract="0.72991849"
                           z3="4.24917"
                           zFract="0.77028636"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.70319"
                           xFract="0.45872586"
                           y3="0.10495"
                           yFract="0.0178098"
                           z3="0.02565"
                           zFract="0.00464981"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4017"
                           xFract="0.74695956"
                           y3="1.32478"
                           yFract="0.22481248"
                           z3="1.42795"
                           zFract="0.25885771"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.79866"
                           xFract="0.47492693"
                           y3="5.77294"
                           yFract="0.97965621"
                           z3="2.70614"
                           zFract="0.49056703"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47147"
                           xFract="0.75879939"
                           y3="1.19037"
                           yFract="0.20200338"
                           z3="4.0441"
                           zFract="0.73311142"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.20025"
                           xFract="0.54307594"
                           y3="2.88203"
                           yFract="0.48907465"
                           z3="5.45959"
                           zFract="0.98971039"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33797"
                           xFract="0.73614471"
                           y3="4.55106"
                           yFract="0.77230565"
                           z3="1.23782"
                           zFract="0.22439108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09709"
                           xFract="0.52556989"
                           y3="2.96391"
                           yFract="0.50296952"
                           z3="2.87485"
                           zFract="0.52115066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36044"
                           xFract="0.73995783"
                           y3="4.64381"
                           yFract="0.78804514"
                           z3="4.34074"
                           zFract="0.7868861"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;;s2;s5;s4;s1s2;s7s9;s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.874">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20286"
                           xFract="0.03442493"
                           y3="0.0589"
                           yFract="0.00999521"
                           z3="0.02789"
                           zFract="0.00505588"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48738"
                           xFract="0.25240537"
                           y3="1.65988"
                           yFract="0.28167827"
                           z3="1.49767"
                           zFract="0.2714965"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.26735"
                           xFract="0.04536875"
                           y3="0.04711"
                           yFract="0.00799447"
                           z3="2.65287"
                           zFract="0.48091029"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4165"
                           xFract="0.24037718"
                           y3="1.65463"
                           yFract="0.28078736"
                           z3="4.03993"
                           zFract="0.73235549"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70687"
                           xFract="0.96844427"
                           y3="2.91699"
                           yFract="0.49500729"
                           z3="5.45694"
                           zFract="0.98923"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54421"
                           xFract="0.26204931"
                           y3="4.1199"
                           yFract="0.69913868"
                           z3="1.31627"
                           zFract="0.23861244"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.60177"
                           xFract="0.95060901"
                           y3="3.07132"
                           yFract="0.52119678"
                           z3="2.77975"
                           zFract="0.503911"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55115"
                           xFract="0.26322701"
                           y3="4.29585"
                           yFract="0.72899703"
                           z3="4.24739"
                           zFract="0.76996368"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.69731"
                           xFract="0.45772804"
                           y3="0.10293"
                           yFract="0.01746701"
                           z3="0.02767"
                           zFract="0.005016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40026"
                           xFract="0.7467152"
                           y3="1.31306"
                           yFract="0.22282362"
                           z3="1.42078"
                           zFract="0.25755793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.80797"
                           xFract="0.47650681"
                           y3="5.77917"
                           yFract="0.98071343"
                           z3="2.70427"
                           zFract="0.49022804"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46912"
                           xFract="0.7584006"
                           y3="1.18434"
                           yFract="0.2009801"
                           z3="4.05431"
                           zFract="0.73496228"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.19432"
                           xFract="0.54206963"
                           y3="2.88827"
                           yFract="0.49013356"
                           z3="5.46027"
                           zFract="0.98983366"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34081"
                           xFract="0.73662665"
                           y3="4.55158"
                           yFract="0.7723939"
                           z3="1.23653"
                           zFract="0.22415723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09664"
                           xFract="0.52549353"
                           y3="2.96411"
                           yFract="0.50300346"
                           z3="2.87078"
                           zFract="0.52041285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35803"
                           xFract="0.73954885"
                           y3="4.64172"
                           yFract="0.78769047"
                           z3="4.33748"
                           zFract="0.78629513"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;;s2;s5;s4;s1s2;s7s9;s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.875">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20167"
                           xFract="0.03422299"
                           y3="0.05926"
                           yFract="0.0100563"
                           z3="0.03322"
                           zFract="0.0060221"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49476"
                           xFract="0.25365774"
                           y3="1.66461"
                           yFract="0.28248094"
                           z3="1.50249"
                           zFract="0.27237026"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.25776"
                           xFract="0.04374135"
                           y3="0.04307"
                           yFract="0.00730889"
                           z3="2.64077"
                           zFract="0.47871681"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41513"
                           xFract="0.24014469"
                           y3="1.65736"
                           yFract="0.28125063"
                           z3="4.04377"
                           zFract="0.7330516"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70439"
                           xFract="0.96802342"
                           y3="2.92025"
                           yFract="0.4955605"
                           z3="5.46916"
                           zFract="0.99144523"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55189"
                           xFract="0.26335259"
                           y3="4.12621"
                           yFract="0.70020947"
                           z3="1.32154"
                           zFract="0.23956778"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.60474"
                           xFract="0.95111301"
                           y3="3.07175"
                           yFract="0.52126975"
                           z3="2.76795"
                           zFract="0.5017719"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55351"
                           xFract="0.2636275"
                           y3="4.29003"
                           yFract="0.72800939"
                           z3="4.24498"
                           zFract="0.7695268"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.69161"
                           xFract="0.45676076"
                           y3="0.10125"
                           yFract="0.01718192"
                           z3="0.02982"
                           zFract="0.00540575"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39886"
                           xFract="0.74647762"
                           y3="1.30107"
                           yFract="0.22078894"
                           z3="1.41336"
                           zFract="0.25621284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.81748"
                           xFract="0.47812064"
                           y3="5.78582"
                           yFract="0.98184192"
                           z3="2.70263"
                           zFract="0.48993074"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46652"
                           xFract="0.75795939"
                           y3="1.1788"
                           yFract="0.20003997"
                           z3="4.06497"
                           zFract="0.73689472"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.18736"
                           xFract="0.54088853"
                           y3="2.89353"
                           yFract="0.49102617"
                           z3="5.46104"
                           zFract="0.98997324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34425"
                           xFract="0.73721042"
                           y3="4.55255"
                           yFract="0.7725585"
                           z3="1.23632"
                           zFract="0.22411916"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09664"
                           xFract="0.52549353"
                           y3="2.96451"
                           yFract="0.50307134"
                           z3="2.86619"
                           zFract="0.51958078"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3560"
                           xFract="0.73920437"
                           y3="4.6397"
                           yFract="0.78734768"
                           z3="4.3326"
                           zFract="0.78541048"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;;s2;;s4;s1s2;s7s9;s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.876">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20035"
                           xFract="0.03399899"
                           y3="0.05945"
                           yFract="0.01008854"
                           z3="0.03886"
                           zFract="0.00704451"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50249"
                           xFract="0.25496951"
                           y3="1.67009"
                           yFract="0.28341089"
                           z3="1.50664"
                           zFract="0.27312257"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.24707"
                           xFract="0.04192728"
                           y3="0.03727"
                           yFract="0.00632464"
                           z3="2.62886"
                           zFract="0.47655777"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41384"
                           xFract="0.23992578"
                           y3="1.6602"
                           yFract="0.28173257"
                           z3="4.04817"
                           zFract="0.73384923"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70229"
                           xFract="0.96766705"
                           y3="2.92322"
                           yFract="0.49606451"
                           z3="5.48194"
                           zFract="0.99376198"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5593"
                           xFract="0.26461005"
                           y3="4.13336"
                           yFract="0.70142281"
                           z3="1.32712"
                           zFract="0.24057932"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.60844"
                           xFract="0.95174089"
                           y3="3.07221"
                           yFract="0.52134781"
                           z3="2.75594"
                           zFract="0.49959474"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55513"
                           xFract="0.26390241"
                           y3="4.28392"
                           yFract="0.72697254"
                           z3="4.2419"
                           zFract="0.76896846"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.68611"
                           xFract="0.45582742"
                           y3="0.09989"
                           yFract="0.01695113"
                           z3="0.03204"
                           zFract="0.00580819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39749"
                           xFract="0.74624514"
                           y3="1.28893"
                           yFract="0.21872881"
                           z3="1.40568"
                           zFract="0.25482062"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.82708"
                           xFract="0.47974974"
                           y3="5.79287"
                           yFract="0.98303829"
                           z3="2.7013"
                           zFract="0.48968964"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46373"
                           xFract="0.75748593"
                           y3="1.17387"
                           yFract="0.19920336"
                           z3="4.07603"
                           zFract="0.73889967"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17944"
                           xFract="0.53954452"
                           y3="2.89773"
                           yFract="0.4917389"
                           z3="5.4619"
                           zFract="0.99012914"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.34824"
                           xFract="0.73788751"
                           y3="4.55397"
                           yFract="0.77279947"
                           z3="1.23721"
                           zFract="0.2242805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09718"
                           xFract="0.52558517"
                           y3="2.96505"
                           yFract="0.50316297"
                           z3="2.86112"
                           zFract="0.51866169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3544"
                           xFract="0.73893285"
                           y3="4.63772"
                           yFract="0.78701168"
                           z3="4.3261"
                           zFract="0.78423217"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;;s2;;s4;s1s2;s7s9;s6s8;s5s7s10;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.877">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19896"
                           xFract="0.03376311"
                           y3="0.05942"
                           yFract="0.01008345"
                           z3="0.04473"
                           zFract="0.00810862"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51048"
                           xFract="0.25632539"
                           y3="1.67627"
                           yFract="0.28445962"
                           z3="1.51011"
                           zFract="0.27375161"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.23539"
                           xFract="0.03994521"
                           y3="0.02977"
                           yFract="0.00505191"
                           z3="2.61725"
                           zFract="0.47445312"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41258"
                           xFract="0.23971196"
                           y3="1.66309"
                           yFract="0.282223"
                           z3="4.05309"
                           zFract="0.73474112"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7006"
                           xFract="0.96738026"
                           y3="2.92588"
                           yFract="0.4965159"
                           z3="5.49523"
                           zFract="0.99617118"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5664"
                           xFract="0.2658149"
                           y3="4.14136"
                           yFract="0.70278039"
                           z3="1.33299"
                           zFract="0.24164343"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.61285"
                           xFract="0.95248926"
                           y3="3.07263"
                           yFract="0.52141908"
                           z3="2.7438"
                           zFract="0.49739401"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55595"
                           xFract="0.26404156"
                           y3="4.27761"
                           yFract="0.72590174"
                           z3="4.23812"
                           zFract="0.76828322"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.68084"
                           xFract="0.45493311"
                           y3="0.09884"
                           yFract="0.01677295"
                           z3="0.0343"
                           zFract="0.00621788"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39612"
                           xFract="0.74601265"
                           y3="1.27681"
                           yFract="0.21667207"
                           z3="1.39776"
                           zFract="0.25338489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83664"
                           xFract="0.48137206"
                           y3="5.80029"
                           yFract="0.98429745"
                           z3="2.70033"
                           zFract="0.4895138"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.46078"
                           xFract="0.75698532"
                           y3="1.16968"
                           yFract="0.19849232"
                           z3="4.08742"
                           zFract="0.74096444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.17063"
                           xFract="0.53804948"
                           y3="2.90082"
                           yFract="0.49226327"
                           z3="5.46287"
                           zFract="0.99030498"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35271"
                           xFract="0.73864606"
                           y3="4.55586"
                           yFract="0.7731202"
                           z3="1.23916"
                           zFract="0.224634"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09836"
                           xFract="0.52578541"
                           y3="2.9657"
                           yFract="0.50327328"
                           z3="2.85562"
                           zFract="0.51766466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35327"
                           xFract="0.73874109"
                           y3="4.63575"
                           yFract="0.78667737"
                           z3="4.31801"
                           zFract="0.78276562"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;;s2;;s4;s1s2;s7s9;s6s8;s5s7;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.878">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19756"
                           xFract="0.03352553"
                           y3="0.05914"
                           yFract="0.01003594"
                           z3="0.05074"
                           zFract="0.00919811"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51865"
                           xFract="0.25771183"
                           y3="1.68303"
                           yFract="0.28560678"
                           z3="1.51289"
                           zFract="0.27425557"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.2229"
                           xFract="0.03782568"
                           y3="0.02069"
                           yFract="0.00351105"
                           z3="2.60609"
                           zFract="0.47243004"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4113"
                           xFract="0.23949475"
                           y3="1.66594"
                           yFract="0.28270664"
                           z3="4.05847"
                           zFract="0.7357164"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.69935"
                           xFract="0.96716814"
                           y3="2.92823"
                           yFract="0.49691469"
                           z3="5.50893"
                           zFract="0.99865471"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57313"
                           xFract="0.26695697"
                           y3="4.15019"
                           yFract="0.70427883"
                           z3="1.33911"
                           zFract="0.24275286"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.61794"
                           xFract="0.95335303"
                           y3="3.07295"
                           yFract="0.52147338"
                           z3="2.73162"
                           zFract="0.49518603"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5559"
                           xFract="0.26403307"
                           y3="4.27118"
                           yFract="0.72481058"
                           z3="4.23366"
                           zFract="0.76747471"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.67582"
                           xFract="0.45408123"
                           y3="0.09805"
                           yFract="0.01663889"
                           z3="0.03654"
                           zFract="0.00662394"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39472"
                           xFract="0.74577507"
                           y3="1.26487"
                           yFract="0.21464587"
                           z3="1.38964"
                           zFract="0.2519129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84602"
                           xFract="0.48296382"
                           y3="5.80804"
                           yFract="0.98561261"
                           z3="2.69979"
                           zFract="0.48941591"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45774"
                           xFract="0.75646944"
                           y3="1.16635"
                           yFract="0.19792723"
                           z3="4.09909"
                           zFract="0.74307997"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.16107"
                           xFract="0.53642717"
                           y3="2.90277"
                           yFract="0.49259418"
                           z3="5.46396"
                           zFract="0.99050258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3576"
                           xFract="0.73947588"
                           y3="4.55819"
                           yFract="0.7735156"
                           z3="1.24211"
                           zFract="0.22516877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10026"
                           xFract="0.52610783"
                           y3="2.96641"
                           yFract="0.50339376"
                           z3="2.84974"
                           zFract="0.51659873"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35264"
                           xFract="0.73863418"
                           y3="4.63375"
                           yFract="0.78633798"
                           z3="4.30841"
                           zFract="0.78102534"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;;s2;;s4;s1s2;s7s9;s6s8;s5s7;s4s5s8s12;s7s11;s2s4s6s7s8s10s12s13s14;s5s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.879">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19622"
                           xFract="0.03329814"
                           y3="0.05856"
                           yFract="0.00993751"
                           z3="0.05678"
                           zFract="0.01029304"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52686"
                           xFract="0.25910505"
                           y3="1.69026"
                           yFract="0.28683369"
                           z3="1.51499"
                           zFract="0.27463625"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.20977"
                           xFract="0.03559754"
                           y3="0.01015"
                           yFract="0.00172243"
                           z3="2.59556"
                           zFract="0.47052117"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40995"
                           xFract="0.23926566"
                           y3="1.66869"
                           yFract="0.28317331"
                           z3="4.06421"
                           zFract="0.73675695"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.69855"
                           xFract="0.96703238"
                           y3="2.93024"
                           yFract="0.49725579"
                           z3="0.00656"
                           zFract="0.00118919"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57942"
                           xFract="0.26802437"
                           y3="4.15983"
                           yFract="0.70591472"
                           z3="1.34544"
                           zFract="0.24390036"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.62366"
                           xFract="0.9543237"
                           y3="3.0731"
                           yFract="0.52149884"
                           z3="2.71953"
                           zFract="0.49299436"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55493"
                           xFract="0.26386847"
                           y3="4.26477"
                           yFract="0.72372282"
                           z3="4.2285"
                           zFract="0.76653931"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.67108"
                           xFract="0.45327686"
                           y3="0.09748"
                           yFract="0.01654216"
                           z3="0.0387"
                           zFract="0.00701551"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3933"
                           xFract="0.7455341"
                           y3="1.25331"
                           yFract="0.21268417"
                           z3="1.38135"
                           zFract="0.25041009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.85504"
                           xFract="0.4844945"
                           y3="5.81606"
                           yFract="0.98697359"
                           z3="2.69975"
                           zFract="0.48940866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45466"
                           xFract="0.75594677"
                           y3="1.16398"
                           yFract="0.19752505"
                           z3="4.11095"
                           zFract="0.74522994"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.15089"
                           xFract="0.53469964"
                           y3="2.90359"
                           yFract="0.49273333"
                           z3="5.46518"
                           zFract="0.99072374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36278"
                           xFract="0.74035492"
                           y3="4.56093"
                           yFract="0.77398057"
                           z3="1.24597"
                           zFract="0.22586851"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10294"
                           xFract="0.52656263"
                           y3="2.96714"
                           yFract="0.50351764"
                           z3="2.84357"
                           zFract="0.51548024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35254"
                           xFract="0.73861721"
                           y3="4.63167"
                           yFract="0.78598501"
                           z3="4.2974"
                           zFract="0.77902945"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;;s2;;s4;s1s2;s5s7s9;s6s8;s7;s4s8s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.880">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1950"
                           xFract="0.0330911"
                           y3="0.05766"
                           yFract="0.00978479"
                           z3="0.06272"
                           zFract="0.01136983"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53497"
                           xFract="0.2604813"
                           y3="1.6978"
                           yFract="0.28811322"
                           z3="1.51643"
                           zFract="0.27489729"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.19619"
                           xFract="0.03329305"
                           y3="5.89115"
                           yFract="0.99971621"
                           z3="2.58582"
                           zFract="0.46875551"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40848"
                           xFract="0.2390162"
                           y3="1.67127"
                           yFract="0.28361113"
                           z3="4.07022"
                           zFract="0.73784643"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.69819"
                           xFract="0.96697129"
                           y3="2.9319"
                           yFract="0.49753748"
                           z3="0.02073"
                           zFract="0.00375792"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58523"
                           xFract="0.26901032"
                           y3="4.17021"
                           yFract="0.70767618"
                           z3="1.35193"
                           zFract="0.24507686"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.62996"
                           xFract="0.95539279"
                           y3="3.07301"
                           yFract="0.52148357"
                           z3="2.70764"
                           zFract="0.49083895"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55303"
                           xFract="0.26354604"
                           y3="4.25848"
                           yFract="0.72265542"
                           z3="4.22268"
                           zFract="0.76548427"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.66667"
                           xFract="0.45252849"
                           y3="0.09707"
                           yFract="0.01647258"
                           z3="0.04072"
                           zFract="0.00738169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39183"
                           xFract="0.74528464"
                           y3="1.24236"
                           yFract="0.21082597"
                           z3="1.37293"
                           zFract="0.24888372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.86355"
                           xFract="0.48593863"
                           y3="5.82432"
                           yFract="0.98837529"
                           z3="2.70026"
                           zFract="0.48950111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45162"
                           xFract="0.75543089"
                           y3="1.16269"
                           yFract="0.19730614"
                           z3="4.12291"
                           zFract="0.74739804"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.14027"
                           xFract="0.53289745"
                           y3="2.90331"
                           yFract="0.49268582"
                           z3="5.46652"
                           zFract="0.99096665"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.36813"
                           xFract="0.7412628"
                           y3="4.56403"
                           yFract="0.77450664"
                           z3="1.25062"
                           zFract="0.22671146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.10646"
                           xFract="0.52715996"
                           y3="2.96785"
                           yFract="0.50363813"
                           z3="2.83718"
                           zFract="0.51432187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3530"
                           xFract="0.73869527"
                           y3="4.62946"
                           yFract="0.78560997"
                           z3="4.28516"
                           zFract="0.7768106"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;;s3s4;s1s2;s5s7s9;s3s6s8;s7;s4s8s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.881">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="0.19396"
                           xFract="0.03291462"
                           y3="0.05641"
                           yFract="0.00957266"
                           z3="0.06845"
                           zFract="0.01240856"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54285"
                           xFract="0.26181852"
                           y3="1.70549"
                           yFract="0.28941819"
                           z3="1.51724"
                           zFract="0.27504413"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1824"
                           xFract="0.03095291"
                           y3="5.87825"
                           yFract="0.9975271"
                           z3="2.57706"
                           zFract="0.46716751"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40686"
                           xFract="0.23874129"
                           y3="1.67362"
                           yFract="0.28400992"
                           z3="4.0764"
                           zFract="0.73896674"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.69829"
                           xFract="0.96698826"
                           y3="2.93322"
                           yFract="0.49776149"
                           z3="0.03492"
                           zFract="0.00633027"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59051"
                           xFract="0.26990632"
                           y3="4.18125"
                           yFract="0.70954965"
                           z3="1.3585"
                           zFract="0.24626786"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.63679"
                           xFract="0.95655183"
                           y3="3.07264"
                           yFract="0.52142078"
                           z3="2.69608"
                           zFract="0.48874336"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55017"
                           xFract="0.26306071"
                           y3="4.25243"
                           yFract="0.72162875"
                           z3="4.21622"
                           zFract="0.7643132"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.66262"
                           xFract="0.45184121"
                           y3="0.09677"
                           yFract="0.01642167"
                           z3="0.04251"
                           zFract="0.00770618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39032"
                           xFract="0.7450284"
                           y3="1.23221"
                           yFract="0.20910354"
                           z3="1.36443"
                           zFract="0.24734285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.87139"
                           xFract="0.48726906"
                           y3="5.83274"
                           yFract="0.98980415"
                           z3="2.70137"
                           zFract="0.48970233"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44867"
                           xFract="0.75493028"
                           y3="1.16255"
                           yFract="0.19728238"
                           z3="4.13485"
                           zFract="0.74956251"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.12939"
                           xFract="0.53105114"
                           y3="2.9020"
                           yFract="0.49246352"
                           z3="5.46798"
                           zFract="0.99123132"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3735"
                           xFract="0.74217408"
                           y3="4.56743"
                           yFract="0.77508361"
                           z3="1.25592"
                           zFract="0.22767224"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.11085"
                           xFract="0.52790494"
                           y3="2.96849"
                           yFract="0.50374673"
                           z3="2.83067"
                           zFract="0.51314174"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35402"
                           xFract="0.73886836"
                           y3="4.62708"
                           yFract="0.78520609"
                           z3="4.27187"
                           zFract="0.77440139"/>
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                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s5s7s9;s6s8;s7;s4s8s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.882">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19318"
                           xFract="0.03278225"
                           y3="0.0548"
                           yFract="0.00929945"
                           z3="0.07382"
                           zFract="0.01338203"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55033"
                           xFract="0.26308786"
                           y3="1.71315"
                           yFract="0.29071808"
                           z3="1.51745"
                           zFract="0.2750822"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16859"
                           xFract="0.02860938"
                           y3="5.8645"
                           yFract="0.99519376"
                           z3="2.56945"
                           zFract="0.46578797"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40505"
                           xFract="0.23843414"
                           y3="1.67566"
                           yFract="0.2843561"
                           z3="4.08263"
                           zFract="0.74009611"/>
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                           id="a5"
                           x3="5.69882"
                           xFract="0.9670782"
                           y3="2.93421"
                           yFract="0.49792949"
                           z3="0.04899"
                           zFract="0.00888087"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59523"
                           xFract="0.2707073"
                           y3="4.19286"
                           yFract="0.71151984"
                           z3="1.36509"
                           zFract="0.24746249"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.64408"
                           xFract="0.95778893"
                           y3="3.07192"
                           yFract="0.52129859"
                           z3="2.68499"
                           zFract="0.48673298"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54638"
                           xFract="0.26241755"
                           y3="4.24673"
                           yFract="0.72066147"
                           z3="4.20918"
                           zFract="0.763037"/>
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                           id="a9"
                           x3="2.65896"
                           xFract="0.45122012"
                           y3="0.09651"
                           yFract="0.01637755"
                           z3="0.04401"
                           zFract="0.0079781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38876"
                           xFract="0.74476367"
                           y3="1.22307"
                           yFract="0.2075525"
                           z3="1.35592"
                           zFract="0.24580016"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.87841"
                           xFract="0.48846034"
                           y3="5.84128"
                           yFract="0.99125337"
                           z3="2.70313"
                           zFract="0.49002138"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44589"
                           xFract="0.75445852"
                           y3="1.16361"
                           yFract="0.19746226"
                           z3="4.14669"
                           zFract="0.75170886"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11846"
                           xFract="0.52919634"
                           y3="2.89976"
                           yFract="0.49208339"
                           z3="5.46955"
                           zFract="0.99151593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37873"
                           xFract="0.7430616"
                           y3="4.57103"
                           yFract="0.77569452"
                           z3="1.26169"
                           zFract="0.22871822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.11611"
                           xFract="0.52879755"
                           y3="2.96902"
                           yFract="0.50383667"
                           z3="2.82413"
                           zFract="0.51195617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35562"
                           xFract="0.73913988"
                           y3="4.62448"
                           yFract="0.78476488"
                           z3="4.25776"
                           zFract="0.77184354"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s5s7s9;s6s8;s7;s4s8s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.883">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1927"
                           xFract="0.0327008"
                           y3="0.05281"
                           yFract="0.00896175"
                           z3="0.07871"
                           zFract="0.01426849"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55727"
                           xFract="0.26426556"
                           y3="1.72062"
                           yFract="0.29198572"
                           z3="1.51712"
                           zFract="0.27502238"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15499"
                           xFract="0.02630149"
                           y3="5.85014"
                           yFract="0.99275689"
                           z3="2.56313"
                           zFract="0.46464229"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40303"
                           xFract="0.23809135"
                           y3="1.67734"
                           yFract="0.2846412"
                           z3="4.08879"
                           zFract="0.74121279"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.69976"
                           xFract="0.96723771"
                           y3="2.93488"
                           yFract="0.49804318"
                           z3="0.06278"
                           zFract="0.01138071"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59936"
                           xFract="0.27140815"
                           y3="4.20492"
                           yFract="0.7135664"
                           z3="1.37164"
                           zFract="0.24864987"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65173"
                           xFract="0.95908712"
                           y3="3.07079"
                           yFract="0.52110684"
                           z3="2.6745"
                           zFract="0.48483136"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54169"
                           xFract="0.26162167"
                           y3="4.24147"
                           yFract="0.71976886"
                           z3="4.20161"
                           zFract="0.76166471"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.65573"
                           xFract="0.450672"
                           y3="0.09624"
                           yFract="0.01633173"
                           z3="0.04515"
                           zFract="0.00818476"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38716"
                           xFract="0.74449216"
                           y3="1.21513"
                           yFract="0.2062051"
                           z3="1.34746"
                           zFract="0.24426654"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.88447"
                           xFract="0.48948871"
                           y3="5.84988"
                           yFract="0.99271277"
                           z3="2.70556"
                           zFract="0.49046189"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44334"
                           xFract="0.75402579"
                           y3="1.16589"
                           yFract="0.19784917"
                           z3="4.15833"
                           zFract="0.75381895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10765"
                           xFract="0.5273619"
                           y3="2.89671"
                           yFract="0.49156581"
                           z3="5.4712"
                           zFract="0.99181504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38366"
                           xFract="0.74389821"
                           y3="4.57473"
                           yFract="0.7763224"
                           z3="1.26776"
                           zFract="0.22981858"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.12225"
                           xFract="0.52983949"
                           y3="2.96942"
                           yFract="0.50390455"
                           z3="2.81767"
                           zFract="0.51078511"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35778"
                           xFract="0.73950643"
                           y3="4.62163"
                           yFract="0.78428124"
                           z3="4.24307"
                           zFract="0.76918055"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s5s7s9;s6s8;;s4s8s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.884">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.19256"
                           xFract="0.03267704"
                           y3="0.05044"
                           yFract="0.00855957"
                           z3="0.08301"
                           zFract="0.01504799"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56356"
                           xFract="0.26533296"
                           y3="1.72772"
                           yFract="0.29319058"
                           z3="1.5163"
                           zFract="0.27487373"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14178"
                           xFract="0.02405978"
                           y3="5.83545"
                           yFract="0.99026403"
                           z3="2.55827"
                           zFract="0.46376127"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40078"
                           xFract="0.23770953"
                           y3="1.67862"
                           yFract="0.28485841"
                           z3="4.09477"
                           zFract="0.74229684"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70111"
                           xFract="0.96746681"
                           y3="2.93525"
                           yFract="0.49810597"
                           z3="0.07613"
                           zFract="0.01380079"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60293"
                           xFract="0.27201397"
                           y3="4.2173"
                           yFract="0.71566726"
                           z3="1.37806"
                           zFract="0.24981368"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65969"
                           xFract="0.96043792"
                           y3="3.06921"
                           yFract="0.52083871"
                           z3="2.66472"
                           zFract="0.48305845"/>
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                           id="a8"
                           x3="1.53615"
                           xFract="0.26068154"
                           y3="4.23673"
                           yFract="0.71896449"
                           z3="4.19358"
                           zFract="0.76020904"/>
                     <atom elementType="Cu"
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                           x3="2.65296"
                           xFract="0.45020193"
                           y3="0.09589"
                           yFract="0.01627234"
                           z3="0.04586"
                           zFract="0.00831347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38553"
                           xFract="0.74421555"
                           y3="1.20855"
                           yFract="0.20508848"
                           z3="1.33912"
                           zFract="0.24275467"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.88947"
                           xFract="0.4903372"
                           y3="5.85849"
                           yFract="0.99417387"
                           z3="2.70868"
                           zFract="0.49102748"/>
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                           id="a12"
                           x3="4.44109"
                           xFract="0.75364397"
                           y3="1.16937"
                           yFract="0.19843972"
                           z3="4.16966"
                           zFract="0.75587284"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09716"
                           xFract="0.52558177"
                           y3="2.8930"
                           yFract="0.49093623"
                           z3="5.47292"
                           zFract="0.99212684"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38812"
                           xFract="0.74465507"
                           y3="4.57842"
                           yFract="0.77694859"
                           z3="1.27395"
                           zFract="0.2309407"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.12921"
                           xFract="0.53102059"
                           y3="2.96964"
                           yFract="0.50394189"
                           z3="2.81136"
                           zFract="0.50964124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36049"
                           xFract="0.73996631"
                           y3="4.6185"
                           yFract="0.78375008"
                           z3="4.22804"
                           zFract="0.76645593"/>
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                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s5s7s9;s6s8;;s4s8s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.885">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19281"
                           xFract="0.03271947"
                           y3="0.0477"
                           yFract="0.00809459"
                           z3="0.08662"
                           zFract="0.01570241"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56908"
                           xFract="0.26626969"
                           y3="1.7343"
                           yFract="0.29430719"
                           z3="1.51507"
                           zFract="0.27465076"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12916"
                           xFract="0.02191819"
                           y3="5.82066"
                           yFract="0.9877542"
                           z3="2.55498"
                           zFract="0.46316486"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39829"
                           xFract="0.23728698"
                           y3="1.67946"
                           yFract="0.28500096"
                           z3="4.10048"
                           zFract="0.74333194"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70282"
                           xFract="0.96775699"
                           y3="2.93537"
                           yFract="0.49812634"
                           z3="0.08892"
                           zFract="0.01611935"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60594"
                           xFract="0.27252476"
                           y3="4.22986"
                           yFract="0.71779866"
                           z3="1.38432"
                           zFract="0.25094849"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.66786"
                           xFract="0.96182435"
                           y3="3.06715"
                           yFract="0.52048914"
                           z3="2.65577"
                           zFract="0.481436"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52982"
                           xFract="0.25960735"
                           y3="4.23258"
                           yFract="0.71826024"
                           z3="4.18518"
                           zFract="0.7586863"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.65066"
                           xFract="0.44981163"
                           y3="0.0954"
                           yFract="0.01618919"
                           z3="0.04609"
                           zFract="0.00835516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38388"
                           xFract="0.74393555"
                           y3="1.20344"
                           yFract="0.20422133"
                           z3="1.3310"
                           zFract="0.24128268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89334"
                           xFract="0.49099393"
                           y3="5.86707"
                           yFract="0.99562988"
                           z3="2.71248"
                           zFract="0.49171634"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43919"
                           xFract="0.75332154"
                           y3="1.17403"
                           yFract="0.19923051"
                           z3="4.1806"
                           zFract="0.75785604"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.08714"
                           xFract="0.5238814"
                           y3="2.8888"
                           yFract="0.4902235"
                           z3="5.47466"
                           zFract="0.99244227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39194"
                           xFract="0.74530331"
                           y3="4.5820"
                           yFract="0.77755611"
                           z3="1.28009"
                           zFract="0.23205376"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.13694"
                           xFract="0.53233236"
                           y3="2.96965"
                           yFract="0.50394358"
                           z3="2.8053"
                           zFract="0.50854268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36373"
                           xFract="0.74051613"
                           y3="4.6151"
                           yFract="0.78317311"
                           z3="4.2129"
                           zFract="0.76371136"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s5s7s9;s6s8;;s4s8s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.886">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19345"
                           xFract="0.03282807"
                           y3="0.04461"
                           yFract="0.00757023"
                           z3="0.08947"
                           zFract="0.01621905"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57375"
                           xFract="0.26706218"
                           y3="1.74025"
                           yFract="0.2953169"
                           z3="1.5135"
                           zFract="0.27436615"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11728"
                           xFract="0.01990218"
                           y3="5.80606"
                           yFract="0.98527661"
                           z3="2.55336"
                           zFract="0.46287119"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39555"
                           xFract="0.236822"
                           y3="1.67984"
                           yFract="0.28506544"
                           z3="4.10581"
                           zFract="0.74429816"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70487"
                           xFract="0.96810487"
                           y3="2.93526"
                           yFract="0.49810767"
                           z3="0.1010"
                           zFract="0.0183092"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60842"
                           xFract="0.27294561"
                           y3="4.24247"
                           yFract="0.71993856"
                           z3="1.39036"
                           zFract="0.25204342"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.67616"
                           xFract="0.96323284"
                           y3="3.06459"
                           yFract="0.52005471"
                           z3="2.64772"
                           zFract="0.4799767"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5228"
                           xFract="0.25841607"
                           y3="4.22905"
                           yFract="0.71766121"
                           z3="4.17647"
                           zFract="0.75710735"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.64886"
                           xFract="0.44950617"
                           y3="0.09473"
                           yFract="0.01607549"
                           z3="0.04577"
                           zFract="0.00829715"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38224"
                           xFract="0.74365724"
                           y3="1.19986"
                           yFract="0.20361381"
                           z3="1.32315"
                           zFract="0.23985964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89601"
                           xFract="0.49144702"
                           y3="5.8756"
                           yFract="0.9970774"
                           z3="2.71697"
                           zFract="0.49253029"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43768"
                           xFract="0.7530653"
                           y3="1.1798"
                           yFract="0.20020967"
                           z3="4.19106"
                           zFract="0.75975222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07772"
                           xFract="0.52228284"
                           y3="2.88428"
                           yFract="0.48945647"
                           z3="5.4764"
                           zFract="0.99275769"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39497"
                           xFract="0.7458175"
                           y3="4.58536"
                           yFract="0.77812629"
                           z3="1.28601"
                           zFract="0.23312693"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.14536"
                           xFract="0.53376121"
                           y3="2.96942"
                           yFract="0.50390455"
                           z3="2.79954"
                           zFract="0.50749851"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36747"
                           xFract="0.7411508"
                           y3="4.6114"
                           yFract="0.78254523"
                           z3="4.19786"
                           zFract="0.76098492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s5s7s9;s6s8;;s4s8s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.887">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19447"
                           xFract="0.03300116"
                           y3="0.04118"
                           yFract="0.00698816"
                           z3="0.09151"
                           zFract="0.01658886"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57751"
                           xFract="0.26770025"
                           y3="1.74543"
                           yFract="0.29619593"
                           z3="1.51164"
                           zFract="0.27402897"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10625"
                           xFract="0.01803041"
                           y3="5.79185"
                           yFract="0.9828652"
                           z3="2.55347"
                           zFract="0.46289113"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39257"
                           xFract="0.23631631"
                           y3="1.67975"
                           yFract="0.28505017"
                           z3="4.11069"
                           zFract="0.7451828"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70724"
                           xFract="0.96850705"
                           y3="2.93497"
                           yFract="0.49805846"
                           z3="0.11226"
                           zFract="0.02035041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61043"
                           xFract="0.27328671"
                           y3="4.25499"
                           yFract="0.72206317"
                           z3="1.39614"
                           zFract="0.25309121"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68453"
                           xFract="0.96465321"
                           y3="3.0615"
                           yFract="0.51953034"
                           z3="2.64065"
                           zFract="0.47869505"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51517"
                           xFract="0.25712128"
                           y3="4.22617"
                           yFract="0.71717248"
                           z3="4.16754"
                           zFract="0.75548853"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.64756"
                           xFract="0.44928556"
                           y3="0.09384"
                           yFract="0.01592446"
                           z3="0.04487"
                           zFract="0.008134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38061"
                           xFract="0.74338063"
                           y3="1.19785"
                           yFract="0.20327272"
                           z3="1.31564"
                           zFract="0.23849823"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89747"
                           xFract="0.49169478"
                           y3="5.88405"
                           yFract="0.99851135"
                           z3="2.72213"
                           zFract="0.49346569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4366"
                           xFract="0.75288202"
                           y3="1.18663"
                           yFract="0.2013687"
                           z3="4.20097"
                           zFract="0.7615487"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06902"
                           xFract="0.52080647"
                           y3="2.87961"
                           yFract="0.48866398"
                           z3="5.4781"
                           zFract="0.99306587"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39708"
                           xFract="0.74617556"
                           y3="4.58841"
                           yFract="0.77864387"
                           z3="1.29157"
                           zFract="0.23413484"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.15438"
                           xFract="0.53529189"
                           y3="2.96894"
                           yFract="0.5038231"
                           z3="2.79415"
                           zFract="0.50652142"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37169"
                           xFract="0.74186693"
                           y3="4.60743"
                           yFract="0.78187153"
                           z3="4.18314"
                           zFract="0.75831649"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s5s7s9;s6s8;;s4s8s12;s5s7s11;s2s4s6s7s8s10s12s13s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.888">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19588"
                           xFract="0.03324044"
                           y3="0.03744"
                           yFract="0.00635349"
                           z3="0.09271"
                           zFract="0.0168064"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58032"
                           xFract="0.2681771"
                           y3="1.74977"
                           yFract="0.29693242"
                           z3="1.50956"
                           zFract="0.27365191"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09619"
                           xFract="0.01632325"
                           y3="5.77826"
                           yFract="0.980559"
                           z3="2.55534"
                           zFract="0.46323012"/>
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                           id="a4"
                           x3="1.38934"
                           xFract="0.23576818"
                           y3="1.67918"
                           yFract="0.28495344"
                           z3="4.11505"
                           zFract="0.74597318"/>
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                           id="a5"
                           x3="5.70988"
                           xFract="0.96895506"
                           y3="2.93455"
                           yFract="0.49798718"
                           z3="0.12263"
                           zFract="0.02223027"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61201"
                           xFract="0.27355483"
                           y3="4.26729"
                           yFract="0.72415046"
                           z3="1.40164"
                           zFract="0.25408825"/>
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                           id="a7"
                           x3="5.6929"
                           xFract="0.96607359"
                           y3="3.05788"
                           yFract="0.51891603"
                           z3="2.63459"
                           zFract="0.4775965"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50703"
                           xFract="0.25573993"
                           y3="4.22394"
                           yFract="0.71679405"
                           z3="4.15845"
                           zFract="0.7538407"/>
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                           id="a9"
                           x3="2.6468"
                           xFract="0.44915659"
                           y3="0.09267"
                           yFract="0.01572591"
                           z3="0.04335"
                           zFract="0.00785846"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37904"
                           xFract="0.74311421"
                           y3="1.19739"
                           yFract="0.20319465"
                           z3="1.30854"
                           zFract="0.23721115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89772"
                           xFract="0.49173721"
                           y3="5.89243"
                           yFract="0.99993342"
                           z3="2.72793"
                           zFract="0.49451711"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43599"
                           xFract="0.75277851"
                           y3="1.19442"
                           yFract="0.20269065"
                           z3="4.21026"
                           zFract="0.76323278"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0611"
                           xFract="0.51946246"
                           y3="2.87495"
                           yFract="0.48787318"
                           z3="5.47971"
                           zFract="0.99335773"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39816"
                           xFract="0.74635883"
                           y3="4.59106"
                           yFract="0.77909357"
                           z3="1.29665"
                           zFract="0.23505574"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.16389"
                           xFract="0.53690572"
                           y3="2.96817"
                           yFract="0.50369243"
                           z3="2.78916"
                           zFract="0.50561684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37633"
                           xFract="0.74265433"
                           y3="4.6032"
                           yFract="0.78115371"
                           z3="4.16889"
                           zFract="0.75573326"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s5s7s9;s6s8;;s4s8s12;s5s7s11;s2s4s6s7s8s10s12s14;s7s11s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.889">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19763"
                           xFract="0.03353741"
                           y3="0.03339"
                           yFract="0.00566622"
                           z3="0.09308"
                           zFract="0.01687347"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58217"
                           xFract="0.26849104"
                           y3="1.75319"
                           yFract="0.29751279"
                           z3="1.50734"
                           zFract="0.27324947"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08714"
                           xFract="0.01478748"
                           y3="5.76547"
                           yFract="0.97838857"
                           z3="2.55897"
                           zFract="0.46388817"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38586"
                           xFract="0.23517763"
                           y3="1.67814"
                           yFract="0.28477695"
                           z3="4.11885"
                           zFract="0.74666204"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.71279"
                           xFract="0.96944888"
                           y3="2.93405"
                           yFract="0.49790234"
                           z3="0.13201"
                           zFract="0.02393067"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61323"
                           xFract="0.27376186"
                           y3="4.27926"
                           yFract="0.72618174"
                           z3="1.40682"
                           zFract="0.25502728"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7012"
                           xFract="0.96748208"
                           y3="3.05373"
                           yFract="0.51821179"
                           z3="2.62958"
                           zFract="0.47668829"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49847"
                           xFract="0.25428732"
                           y3="4.22234"
                           yFract="0.71652254"
                           z3="4.14928"
                           zFract="0.75217837"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.64656"
                           xFract="0.44911587"
                           y3="0.09122"
                           yFract="0.01547985"
                           z3="0.0412"
                           zFract="0.00746871"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37754"
                           xFract="0.74285966"
                           y3="1.19845"
                           yFract="0.20337453"
                           z3="1.30191"
                           zFract="0.23600927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89681"
                           xFract="0.49158278"
                           y3="0.00792"
                           yFract="0.00134401"
                           z3="2.73435"
                           zFract="0.49568092"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43587"
                           xFract="0.75275814"
                           y3="1.20309"
                           yFract="0.20416193"
                           z3="4.21889"
                           zFract="0.76479722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05403"
                           xFract="0.5182627"
                           y3="2.87045"
                           yFract="0.48710954"
                           z3="5.48119"
                           zFract="0.99362602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39812"
                           xFract="0.74635205"
                           y3="4.59324"
                           yFract="0.77946351"
                           z3="1.30113"
                           zFract="0.23586787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.17378"
                           xFract="0.53858403"
                           y3="2.96709"
                           yFract="0.50350916"
                           z3="2.78458"
                           zFract="0.50478658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38138"
                           xFract="0.7435113"
                           y3="4.59873"
                           yFract="0.78039516"
                           z3="4.15528"
                           zFract="0.75326605"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s7;s2s4s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.890">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.19968"
                           xFract="0.03388529"
                           y3="0.02907"
                           yFract="0.00493312"
                           z3="0.09261"
                           zFract="0.01678827"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58307"
                           xFract="0.26864377"
                           y3="1.75564"
                           yFract="0.29792855"
                           z3="1.50501"
                           zFract="0.27282709"/>
                     <atom elementType="Cu"
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                           x3="0.07915"
                           xFract="0.01343159"
                           y3="5.75366"
                           yFract="0.97638443"
                           z3="2.56434"
                           zFract="0.46486163"/>
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                           xFract="0.23454636"
                           y3="1.67665"
                           yFract="0.2845241"
                           z3="4.12206"
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                     <atom elementType="Cu"
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                           x3="5.71593"
                           xFract="0.96998173"
                           y3="2.93352"
                           yFract="0.4978124"
                           z3="0.14036"
                           zFract="0.02544436"/>
                     <atom elementType="Cu"
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                           xFract="0.27391968"
                           y3="4.29079"
                           yFract="0.72813836"
                           z3="1.41168"
                           zFract="0.25590829"/>
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                           id="a7"
                           x3="5.70938"
                           xFract="0.96887021"
                           y3="3.04905"
                           yFract="0.5174176"
                           z3="2.62564"
                           zFract="0.47597405"/>
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                           xFract="0.2527821"
                           y3="4.22136"
                           yFract="0.71635623"
                           z3="4.14008"
                           zFract="0.7505106"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.64688"
                           xFract="0.44917017"
                           y3="0.08945"
                           yFract="0.01517948"
                           z3="0.03838"
                           zFract="0.0069575"/>
                     <atom elementType="Cu"
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                           x3="4.37614"
                           xFract="0.74262208"
                           y3="1.20095"
                           yFract="0.20379878"
                           z3="1.29581"
                           zFract="0.23490347"/>
                     <atom elementType="Cu"
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                           x3="2.89477"
                           xFract="0.4912366"
                           y3="0.01618"
                           yFract="0.00274571"
                           z3="2.74135"
                           zFract="0.49694988"/>
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                           x3="4.43627"
                           xFract="0.75282602"
                           y3="1.21254"
                           yFract="0.20576558"
                           z3="4.22681"
                           zFract="0.76623295"/>
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                           id="a13"
                           x3="3.04781"
                           xFract="0.51720718"
                           y3="2.86626"
                           yFract="0.48639851"
                           z3="5.4825"
                           zFract="0.99386349"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39688"
                           xFract="0.74614162"
                           y3="4.59492"
                           yFract="0.77974861"
                           z3="1.30495"
                           zFract="0.23656036"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.18394"
                           xFract="0.54030816"
                           y3="2.96569"
                           yFract="0.50327158"
                           z3="2.78043"
                           zFract="0.50403427"/>
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                           id="a16"
                           x3="4.38678"
                           xFract="0.74442767"
                           y3="4.59404"
                           yFract="0.77959927"
                           z3="4.14243"
                           zFract="0.75093661"/>
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                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a3 a8" order="S"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s7;s2s4s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.891">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20199"
                           xFract="0.03427729"
                           y3="0.02449"
                           yFract="0.0041559"
                           z3="0.09135"
                           zFract="0.01655986"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58303"
                           xFract="0.26863698"
                           y3="1.75709"
                           yFract="0.29817461"
                           z3="1.50264"
                           zFract="0.27239745"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07223"
                           xFract="0.01225728"
                           y3="5.74297"
                           yFract="0.97457036"
                           z3="2.57138"
                           zFract="0.46613784"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37819"
                           xFract="0.23387605"
                           y3="1.67472"
                           yFract="0.28419659"
                           z3="4.12465"
                           zFract="0.74771346"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.71929"
                           xFract="0.97055191"
                           y3="2.93303"
                           yFract="0.49772924"
                           z3="0.14764"
                           zFract="0.02676407"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61485"
                           xFract="0.27403677"
                           y3="4.30178"
                           yFract="0.73000334"
                           z3="1.4162"
                           zFract="0.25672768"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7174"
                           xFract="0.97023119"
                           y3="3.04385"
                           yFract="0.51653517"
                           z3="2.62277"
                           zFract="0.47545378"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48048"
                           xFract="0.25123445"
                           y3="4.22095"
                           yFract="0.71628666"
                           z3="4.1309"
                           zFract="0.74884646"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.64775"
                           xFract="0.44931781"
                           y3="0.08736"
                           yFract="0.01482481"
                           z3="0.03488"
                           zFract="0.00632302"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37486"
                           xFract="0.74240487"
                           y3="1.20478"
                           yFract="0.20444872"
                           z3="1.2903"
                           zFract="0.23390462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89169"
                           xFract="0.49071393"
                           y3="0.02441"
                           yFract="0.00414233"
                           z3="2.74892"
                           zFract="0.49832216"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43721"
                           xFract="0.75298554"
                           y3="1.22267"
                           yFract="0.20748462"
                           z3="4.23401"
                           zFract="0.76753816"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.04245"
                           xFract="0.5162976"
                           y3="2.86249"
                           yFract="0.48575875"
                           z3="5.4836"
                           zFract="0.9940629"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39443"
                           xFract="0.74572586"
                           y3="4.59606"
                           yFract="0.77994206"
                           z3="1.30804"
                           zFract="0.23712051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.19424"
                           xFract="0.54205605"
                           y3="2.96395"
                           yFract="0.5029763"
                           z3="2.77672"
                           zFract="0.50336172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39249"
                           xFract="0.74539665"
                           y3="4.58916"
                           yFract="0.77877115"
                           z3="4.13046"
                           zFract="0.7487667"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s7;s2s4s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.892">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20448"
                           xFract="0.03469984"
                           y3="0.01966"
                           yFract="0.00333626"
                           z3="0.08934"
                           zFract="0.01619549"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58209"
                           xFract="0.26847746"
                           y3="1.7575"
                           yFract="0.29824419"
                           z3="1.50025"
                           zFract="0.2719642"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06637"
                           xFract="0.01126285"
                           y3="5.73354"
                           yFract="0.97297011"
                           z3="2.58002"
                           zFract="0.46770409"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37403"
                           xFract="0.2331701"
                           y3="1.67237"
                           yFract="0.2837978"
                           z3="4.1266"
                           zFract="0.74806696"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.72287"
                           xFract="0.97115943"
                           y3="2.93263"
                           yFract="0.49766136"
                           z3="0.1538"
                           zFract="0.02788075"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61536"
                           xFract="0.27412332"
                           y3="4.31214"
                           yFract="0.73176141"
                           z3="1.42038"
                           zFract="0.25748542"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7252"
                           xFract="0.97155483"
                           y3="3.03815"
                           yFract="0.51556789"
                           z3="2.62095"
                           zFract="0.47512385"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47123"
                           xFract="0.24966475"
                           y3="4.22107"
                           yFract="0.71630702"
                           z3="4.12181"
                           zFract="0.74719863"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.64919"
                           xFract="0.44956217"
                           y3="0.08494"
                           yFract="0.01441415"
                           z3="0.03069"
                           zFract="0.00556346"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37372"
                           xFract="0.74221141"
                           y3="1.20983"
                           yFract="0.2053057"
                           z3="1.28542"
                           zFract="0.23301998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.88763"
                           xFract="0.49002496"
                           y3="0.03261"
                           yFract="0.00553385"
                           z3="2.75702"
                           zFract="0.49979052"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.43871"
                           xFract="0.75324009"
                           y3="1.2334"
                           yFract="0.20930548"
                           z3="4.24045"
                           zFract="0.7687056"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03792"
                           xFract="0.51552886"
                           y3="2.85926"
                           yFract="0.48521062"
                           z3="5.48447"
                           zFract="0.99422061"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.39074"
                           xFract="0.74509967"
                           y3="4.59666"
                           yFract="0.78004388"
                           z3="1.31036"
                           zFract="0.23754108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.20456"
                           xFract="0.54380733"
                           y3="2.96184"
                           yFract="0.50261824"
                           z3="2.77342"
                           zFract="0.5027635"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39848"
                           xFract="0.74641314"
                           y3="4.58413"
                           yFract="0.77791756"
                           z3="4.11947"
                           zFract="0.74677444"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s7;s2s4s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.893">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20709"
                           xFract="0.03514275"
                           y3="0.01462"
                           yFract="0.00248098"
                           z3="0.08663"
                           zFract="0.01570422"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5803"
                           xFract="0.26817371"
                           y3="1.75687"
                           yFract="0.29813728"
                           z3="1.49789"
                           zFract="0.27153638"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06155"
                           xFract="0.01044491"
                           y3="5.72549"
                           yFract="0.97160404"
                           z3="2.59015"
                           zFract="0.46954045"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36966"
                           xFract="0.23242852"
                           y3="1.66963"
                           yFract="0.28333283"
                           z3="4.12792"
                           zFract="0.74830625"/>
                     <atom elementType="Cu"
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                           x3="5.72664"
                           xFract="0.97179919"
                           y3="2.93237"
                           yFract="0.49761724"
                           z3="0.15884"
                           zFract="0.0287944"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61576"
                           xFract="0.2741912"
                           y3="4.32181"
                           yFract="0.73340239"
                           z3="1.42423"
                           zFract="0.25818335"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73273"
                           xFract="0.97283266"
                           y3="3.03197"
                           yFract="0.51451916"
                           z3="2.62017"
                           zFract="0.47498246"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46193"
                           xFract="0.24808656"
                           y3="4.22167"
                           yFract="0.71640884"
                           z3="4.11286"
                           zFract="0.74557618"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.65122"
                           xFract="0.44990666"
                           y3="0.08219"
                           yFract="0.01394748"
                           z3="0.02582"
                           zFract="0.00468063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37276"
                           xFract="0.7420485"
                           y3="1.21597"
                           yFract="0.20634764"
                           z3="1.28122"
                           zFract="0.2322586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.88267"
                           xFract="0.48918325"
                           y3="0.04082"
                           yFract="0.00692707"
                           z3="2.76562"
                           zFract="0.50134952"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44078"
                           xFract="0.75359136"
                           y3="1.24463"
                           yFract="0.21121119"
                           z3="4.2461"
                           zFract="0.76972983"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03418"
                           xFract="0.51489419"
                           y3="2.85667"
                           yFract="0.48477111"
                           z3="5.48506"
                           zFract="0.99432757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.38583"
                           xFract="0.74426646"
                           y3="4.59674"
                           yFract="0.78005746"
                           z3="1.3119"
                           zFract="0.23782025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.21478"
                           xFract="0.54554165"
                           y3="2.95934"
                           yFract="0.502194"
                           z3="2.77053"
                           zFract="0.5022396"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40469"
                           xFract="0.74746696"
                           y3="4.57897"
                           yFract="0.77704192"
                           z3="4.10953"
                           zFract="0.74497252"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
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                     <bond atomRefs2="a7 a14" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4;s1s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s7;s2s4s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.894">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20973"
                           xFract="0.03559076"
                           y3="0.00936"
                           yFract="0.00158837"
                           z3="0.0833"
                           zFract="0.01510056"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57772"
                           xFract="0.26773588"
                           y3="1.75518"
                           yFract="0.29785049"
                           z3="1.49558"
                           zFract="0.27111762"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05773"
                           xFract="0.00979666"
                           y3="5.71888"
                           yFract="0.97048234"
                           z3="2.60162"
                           zFract="0.47161973"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36511"
                           xFract="0.2316564"
                           y3="1.66652"
                           yFract="0.28280506"
                           z3="4.12861"
                           zFract="0.74843133"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73061"
                           xFract="0.9724729"
                           y3="2.93232"
                           yFract="0.49760876"
                           z3="0.16274"
                           zFract="0.02950139"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61609"
                           xFract="0.2742472"
                           y3="4.33071"
                           yFract="0.7349127"
                           z3="1.42774"
                           zFract="0.25881964"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73994"
                           xFract="0.97405618"
                           y3="3.02533"
                           yFract="0.51339237"
                           z3="2.62038"
                           zFract="0.47502052"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45266"
                           xFract="0.24651346"
                           y3="4.2227"
                           yFract="0.71658363"
                           z3="4.1041"
                           zFract="0.74398817"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.65385"
                           xFract="0.45035296"
                           y3="0.07912"
                           yFract="0.0134265"
                           z3="0.02025"
                           zFract="0.0036709"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3720"
                           xFract="0.74191953"
                           y3="1.22305"
                           yFract="0.2075491"
                           z3="1.27775"
                           zFract="0.23162956"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.87692"
                           xFract="0.48820749"
                           y3="0.04904"
                           yFract="0.00832199"
                           z3="2.77468"
                           zFract="0.50299191"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44343"
                           xFract="0.75404106"
                           y3="1.25626"
                           yFract="0.21318477"
                           z3="4.25095"
                           zFract="0.77060903"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03118"
                           xFract="0.5143851"
                           y3="2.85479"
                           yFract="0.48445207"
                           z3="5.48535"
                           zFract="0.99438014"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37976"
                           xFract="0.74323639"
                           y3="4.59634"
                           yFract="0.77998958"
                           z3="1.31267"
                           zFract="0.23795983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.22479"
                           xFract="0.54724032"
                           y3="2.95644"
                           yFract="0.50170187"
                           z3="2.76802"
                           zFract="0.50178459"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41106"
                           xFract="0.74854794"
                           y3="4.57371"
                           yFract="0.77614931"
                           z3="4.10071"
                           zFract="0.74337364"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" 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="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4s6;s1s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s7;s2s4s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.895">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.21234"
                           xFract="0.03603367"
                           y3="0.00391"
                           yFract="0.00066352"
                           z3="0.07941"
                           zFract="0.01439539"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5744"
                           xFract="0.26717249"
                           y3="1.75243"
                           yFract="0.29738382"
                           z3="1.49333"
                           zFract="0.27070974"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05487"
                           xFract="0.00931133"
                           y3="5.71381"
                           yFract="0.96962197"
                           z3="2.61429"
                           zFract="0.47391653"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3604"
                           xFract="0.23085712"
                           y3="1.66309"
                           yFract="0.282223"
                           z3="4.12868"
                           zFract="0.74844402"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73476"
                           xFract="0.97317714"
                           y3="2.93255"
                           yFract="0.49764779"
                           z3="0.1655"
                           zFract="0.03000172"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61638"
                           xFract="0.27429641"
                           y3="4.3388"
                           yFract="0.73628556"
                           z3="1.43094"
                           zFract="0.25939973"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74678"
                           xFract="0.97521691"
                           y3="3.01827"
                           yFract="0.5121943"
                           z3="2.62155"
                           zFract="0.47523262"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44353"
                           xFract="0.24496411"
                           y3="4.22409"
                           yFract="0.71681951"
                           z3="4.09559"
                           zFract="0.74244549"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.6571"
                           xFract="0.45090448"
                           y3="0.07574"
                           yFract="0.01285292"
                           z3="0.0140"
                           zFract="0.00253791"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37145"
                           xFract="0.7418262"
                           y3="1.2309"
                           yFract="0.20888123"
                           z3="1.27504"
                           zFract="0.2311383"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.87047"
                           xFract="0.48711294"
                           y3="0.05726"
                           yFract="0.00971691"
                           z3="2.78417"
                           zFract="0.50471225"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.44666"
                           xFract="0.75458918"
                           y3="1.26822"
                           yFract="0.21521436"
                           z3="4.25498"
                           zFract="0.77133959"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02886"
                           xFract="0.5139914"
                           y3="2.8537"
                           yFract="0.4842671"
                           z3="5.48531"
                           zFract="0.99437289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.37258"
                           xFract="0.74201796"
                           y3="4.59551"
                           yFract="0.77984873"
                           z3="1.31268"
                           zFract="0.23796165"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.23444"
                           xFract="0.54887791"
                           y3="2.95311"
                           yFract="0.50113678"
                           z3="2.76588"
                           zFract="0.50139666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41754"
                           xFract="0.74964758"
                           y3="4.56837"
                           yFract="0.77524312"
                           z3="4.0931"
                           zFract="0.7419941"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" 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="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s2s3;s5;s3s4s6;s1s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s7;s2s4s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.896">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.21484"
                           xFract="0.03645791"
                           y3="5.89111"
                           yFract="0.99970942"
                           z3="0.07504"
                           zFract="0.0136032"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57042"
                           xFract="0.26649709"
                           y3="1.74862"
                           yFract="0.29673727"
                           z3="1.49114"
                           zFract="0.27031274"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0529"
                           xFract="0.00897702"
                           y3="5.71033"
                           yFract="0.96903142"
                           z3="2.62798"
                           zFract="0.47639825"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35557"
                           xFract="0.23003748"
                           y3="1.65936"
                           yFract="0.28159003"
                           z3="4.12816"
                           zFract="0.74834975"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7391"
                           xFract="0.97391363"
                           y3="2.93311"
                           yFract="0.49774282"
                           z3="0.16713"
                           zFract="0.0302972"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61669"
                           xFract="0.27434901"
                           y3="4.34604"
                           yFract="0.73751417"
                           z3="1.43383"
                           zFract="0.25992363"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75319"
                           xFract="0.97630468"
                           y3="3.01082"
                           yFract="0.51093005"
                           z3="2.6236"
                           zFract="0.47560424"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43462"
                           xFract="0.2434521"
                           y3="4.22578"
                           yFract="0.7171063"
                           z3="4.08739"
                           zFract="0.740959"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.66096"
                           xFract="0.45155952"
                           y3="0.07207"
                           yFract="0.01223013"
                           z3="0.00708"
                           zFract="0.00128346"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37114"
                           xFract="0.74177359"
                           y3="1.23936"
                           yFract="0.21031688"
                           z3="1.27312"
                           zFract="0.23079024"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.86344"
                           xFract="0.48591996"
                           y3="0.06548"
                           yFract="0.01111182"
                           z3="2.79406"
                           zFract="0.5065051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45049"
                           xFract="0.75523913"
                           y3="1.28039"
                           yFract="0.21727959"
                           z3="4.25817"
                           zFract="0.77191787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02715"
                           xFract="0.51370122"
                           y3="2.85345"
                           yFract="0.48422468"
                           z3="5.48494"
                           zFract="0.99430582"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3644"
                           xFract="0.74062983"
                           y3="4.59432"
                           yFract="0.77964679"
                           z3="1.3120"
                           zFract="0.23783838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.24362"
                           xFract="0.55043574"
                           y3="2.94935"
                           yFract="0.50049871"
                           z3="2.76409"
                           zFract="0.50107217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42406"
                           xFract="0.75075401"
                           y3="4.56298"
                           yFract="0.77432845"
                           z3="4.08674"
                           zFract="0.74084117"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" 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="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4s6;s2;s5s7s9;s2s4s10;s11;s4s8s12;s5s7;s2s4s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.897">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.21714"
                           xFract="0.03684822"
                           y3="5.88532"
                           yFract="0.99872687"
                           z3="0.07027"
                           zFract="0.01273849"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56586"
                           xFract="0.26572327"
                           y3="1.74376"
                           yFract="0.29591254"
                           z3="1.4890"
                           zFract="0.2699248"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05175"
                           xFract="0.00878187"
                           y3="5.70848"
                           yFract="0.96871748"
                           z3="2.64246"
                           zFract="0.47902317"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35063"
                           xFract="0.22919917"
                           y3="1.65538"
                           yFract="0.28091463"
                           z3="4.12707"
                           zFract="0.74815216"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74362"
                           xFract="0.97468067"
                           y3="2.93406"
                           yFract="0.49790403"
                           z3="0.16767"
                           zFract="0.03039509"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61701"
                           xFract="0.27440332"
                           y3="4.3524"
                           yFract="0.73859345"
                           z3="1.43644"
                           zFract="0.26039677"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75912"
                           xFract="0.97731099"
                           y3="3.00306"
                           yFract="0.50961319"
                           z3="2.62646"
                           zFract="0.4761227"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42603"
                           xFract="0.2419944"
                           y3="4.22771"
                           yFract="0.71743381"
                           z3="4.07955"
                           zFract="0.73953777"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.66545"
                           xFract="0.45232146"
                           y3="0.06815"
                           yFract="0.01156492"
                           z3="5.51585"
                           zFract="0.99990916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37108"
                           xFract="0.74176341"
                           y3="1.24827"
                           yFract="0.21182889"
                           z3="1.27201"
                           zFract="0.23058902"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.85594"
                           xFract="0.48464723"
                           y3="0.07368"
                           yFract="0.01250335"
                           z3="2.80429"
                           zFract="0.50835959"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45492"
                           xFract="0.75599089"
                           y3="1.2927"
                           yFract="0.21936857"
                           z3="4.26052"
                           zFract="0.77234388"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02597"
                           xFract="0.51350097"
                           y3="2.85407"
                           yFract="0.48432989"
                           z3="5.48422"
                           zFract="0.99417529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.35532"
                           xFract="0.73908897"
                           y3="4.59284"
                           yFract="0.77939563"
                           z3="1.31067"
                           zFract="0.23759728"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.25219"
                           xFract="0.55189005"
                           y3="2.94515"
                           yFract="0.49978598"
                           z3="2.76264"
                           zFract="0.50080931"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.43056"
                           xFract="0.75185705"
                           y3="4.55756"
                           yFract="0.77340869"
                           z3="4.08169"
                           zFract="0.73992571"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4s6;s4;s5s7;s2s4s10;s9s11;s4s8s12;s5s7;s2s4s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.898">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.21917"
                           xFract="0.0371927"
                           y3="5.8794"
                           yFract="0.99772226"
                           z3="0.06519"
                           zFract="0.01181759"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56079"
                           xFract="0.2648629"
                           y3="1.73788"
                           yFract="0.29491471"
                           z3="1.48689"
                           zFract="0.26954231"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05132"
                           xFract="0.0087089"
                           y3="5.70828"
                           yFract="0.96868354"
                           z3="2.65753"
                           zFract="0.48175505"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34565"
                           xFract="0.22835408"
                           y3="1.65119"
                           yFract="0.28020359"
                           z3="4.12546"
                           zFract="0.7478603"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74831"
                           xFract="0.97547655"
                           y3="2.93545"
                           yFract="0.49813991"
                           z3="0.16714"
                           zFract="0.03029901"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61739"
                           xFract="0.2744678"
                           y3="4.35783"
                           yFract="0.73951491"
                           z3="1.43877"
                           zFract="0.26081915"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76452"
                           xFract="0.97822735"
                           y3="2.99503"
                           yFract="0.50825052"
                           z3="2.63006"
                           zFract="0.47677531"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41787"
                           xFract="0.24060966"
                           y3="4.2298"
                           yFract="0.71778848"
                           z3="4.07216"
                           zFract="0.73819812"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.67056"
                           xFract="0.45318862"
                           y3="0.0640"
                           yFract="0.01086067"
                           z3="5.50764"
                           zFract="0.99842085"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37128"
                           xFract="0.74179735"
                           y3="1.25745"
                           yFract="0.21338672"
                           z3="1.27171"
                           zFract="0.23053464"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84807"
                           xFract="0.4833117"
                           y3="0.08184"
                           yFract="0.01388808"
                           z3="2.81481"
                           zFract="0.51026665"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.45993"
                           xFract="0.75684108"
                           y3="1.30504"
                           yFract="0.22146264"
                           z3="4.26202"
                           zFract="0.77261579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02523"
                           xFract="0.5133754"
                           y3="2.85558"
                           yFract="0.48458614"
                           z3="5.48315"
                           zFract="0.99398133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3455"
                           xFract="0.73742254"
                           y3="4.59115"
                           yFract="0.77910884"
                           z3="1.30878"
                           zFract="0.23725466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.26004"
                           xFract="0.55322218"
                           y3="2.94052"
                           yFract="0.49900028"
                           z3="2.7615"
                           zFract="0.50060265"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.43695"
                           xFract="0.75294142"
                           y3="4.55215"
                           yFract="0.77249062"
                           z3="4.07799"
                           zFract="0.73925497"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4s6;s4;s5s7;s2s4s10;s7s9s11;s4s8s12;s5s7;s2s4s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.899">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="0.22087"
                           xFract="0.03748119"
                           y3="5.87337"
                           yFract="0.99669898"
                           z3="0.05989"
                           zFract="0.01085681"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5553"
                           xFract="0.26393126"
                           y3="1.73099"
                           yFract="0.29374549"
                           z3="1.48479"
                           zFract="0.26916162"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05156"
                           xFract="0.00874963"
                           y3="5.70975"
                           yFract="0.968933"
                           z3="2.67294"
                           zFract="0.48454856"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34065"
                           xFract="0.22750559"
                           y3="1.64684"
                           yFract="0.27946541"
                           z3="4.12339"
                           zFract="0.74748505"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75317"
                           xFract="0.97630128"
                           y3="2.93734"
                           yFract="0.49846064"
                           z3="0.1656"
                           zFract="0.03001984"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61782"
                           xFract="0.27454077"
                           y3="4.36233"
                           yFract="0.74027855"
                           z3="1.44085"
                           zFract="0.26119621"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76933"
                           xFract="0.9790436"
                           y3="2.98681"
                           yFract="0.5068556"
                           z3="2.63429"
                           zFract="0.47754212"/>
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                           id="a8"
                           x3="1.41024"
                           xFract="0.23931487"
                           y3="4.23198"
                           yFract="0.71815842"
                           z3="4.06526"
                           zFract="0.73694729"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.67629"
                           xFract="0.45416099"
                           y3="0.05966"
                           yFract="0.01012418"
                           z3="5.49885"
                           zFract="0.99682741"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37176"
                           xFract="0.74187881"
                           y3="1.26674"
                           yFract="0.21496321"
                           z3="1.27222"
                           zFract="0.23062709"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83997"
                           xFract="0.48193715"
                           y3="0.08992"
                           yFract="0.01525924"
                           z3="2.82556"
                           zFract="0.5122154"/>
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                           id="a12"
                           x3="4.46551"
                           xFract="0.75778799"
                           y3="1.31732"
                           yFract="0.22354653"
                           z3="4.26269"
                           zFract="0.77273725"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02484"
                           xFract="0.51330921"
                           y3="2.85797"
                           yFract="0.48499171"
                           z3="5.48173"
                           zFract="0.99372391"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33506"
                           xFract="0.73565089"
                           y3="4.58934"
                           yFract="0.77880169"
                           z3="1.30641"
                           zFract="0.23682503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.26705"
                           xFract="0.55441176"
                           y3="2.93547"
                           yFract="0.49814331"
                           z3="2.76068"
                           zFract="0.500454"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.44316"
                           xFract="0.75399524"
                           y3="4.54675"
                           yFract="0.77157425"
                           z3="4.07565"
                           zFract="0.73883078"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s7;s2s4s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.900">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.22216"
                           xFract="0.0377001"
                           y3="5.86725"
                           yFract="0.99566043"
                           z3="0.05445"
                           zFract="0.00987066"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54947"
                           xFract="0.26294192"
                           y3="1.72313"
                           yFract="0.29241167"
                           z3="1.48266"
                           zFract="0.26877549"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05235"
                           xFract="0.00888369"
                           y3="5.71289"
                           yFract="0.96946585"
                           z3="2.6885"
                           zFract="0.48736927"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33569"
                           xFract="0.22666388"
                           y3="1.64239"
                           yFract="0.27871025"
                           z3="4.12091"
                           zFract="0.74703548"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75819"
                           xFract="0.97715317"
                           y3="2.93975"
                           yFract="0.49886961"
                           z3="0.16311"
                           zFract="0.02956846"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61832"
                           xFract="0.27462562"
                           y3="4.3659"
                           yFract="0.74088438"
                           z3="1.4427"
                           zFract="0.26153158"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77352"
                           xFract="0.97975464"
                           y3="2.97847"
                           yFract="0.50544032"
                           z3="2.63906"
                           zFract="0.47840682"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40325"
                           xFract="0.23812868"
                           y3="4.23417"
                           yFract="0.71853006"
                           z3="4.05893"
                           zFract="0.73579979"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.68262"
                           xFract="0.45523517"
                           y3="0.05518"
                           yFract="0.00936393"
                           z3="5.48951"
                           zFract="0.99513426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37252"
                           xFract="0.74200778"
                           y3="1.27598"
                           yFract="0.21653122"
                           z3="1.27352"
                           zFract="0.23086275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83175"
                           xFract="0.48054223"
                           y3="0.09788"
                           yFract="0.01661004"
                           z3="2.83647"
                           zFract="0.51419316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47165"
                           xFract="0.75882994"
                           y3="1.32945"
                           yFract="0.22560497"
                           z3="4.26255"
                           zFract="0.77271187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02472"
                           xFract="0.51328885"
                           y3="2.86124"
                           yFract="0.48554663"
                           z3="5.47996"
                           zFract="0.99340305"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32416"
                           xFract="0.73380118"
                           y3="4.58749"
                           yFract="0.77848775"
                           z3="1.30366"
                           zFract="0.23632651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27309"
                           xFract="0.55543674"
                           y3="2.93004"
                           yFract="0.49722185"
                           z3="2.76014"
                           zFract="0.50035611"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.44912"
                           xFract="0.75500664"
                           y3="4.54139"
                           yFract="0.77066467"
                           z3="4.07469"
                           zFract="0.73865675"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s7;s2s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.901">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.2230"
                           xFract="0.03784265"
                           y3="5.86106"
                           yFract="0.99461"
                           z3="0.04896"
                           zFract="0.00887543"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54338"
                           xFract="0.26190846"
                           y3="1.71435"
                           yFract="0.29092172"
                           z3="1.48046"
                           zFract="0.26837668"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05362"
                           xFract="0.00909921"
                           y3="5.71768"
                           yFract="0.9702787"
                           z3="2.70396"
                           zFract="0.49017184"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33083"
                           xFract="0.22583915"
                           y3="1.63789"
                           yFract="0.27794661"
                           z3="4.11811"
                           zFract="0.7465279"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76336"
                           xFract="0.9780305"
                           y3="2.94274"
                           yFract="0.49937701"
                           z3="0.15974"
                           zFract="0.02895755"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61886"
                           xFract="0.27471726"
                           y3="4.36853"
                           yFract="0.74133068"
                           z3="1.44434"
                           zFract="0.26182887"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77702"
                           xFract="0.98034858"
                           y3="2.9701"
                           yFract="0.50401995"
                           z3="2.64425"
                           zFract="0.47934766"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39698"
                           xFract="0.23706467"
                           y3="4.23629"
                           yFract="0.71888982"
                           z3="4.05321"
                           zFract="0.73476287"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.68952"
                           xFract="0.45640609"
                           y3="0.0506"
                           yFract="0.00858672"
                           z3="5.47969"
                           zFract="0.9933541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37358"
                           xFract="0.74218766"
                           y3="1.28502"
                           yFract="0.21806529"
                           z3="1.27556"
                           zFract="0.23123256"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.82354"
                           xFract="0.47914901"
                           y3="0.10565"
                           yFract="0.01792859"
                           z3="2.84746"
                           zFract="0.51618542"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.47831"
                           xFract="0.75996013"
                           y3="1.34131"
                           yFract="0.22761759"
                           z3="4.26162"
                           zFract="0.77254328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02478"
                           xFract="0.51329903"
                           y3="2.86533"
                           yFract="0.48624069"
                           z3="5.47785"
                           zFract="0.99302055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31298"
                           xFract="0.73190396"
                           y3="4.58568"
                           yFract="0.7781806"
                           z3="1.30062"
                           zFract="0.23577542"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27806"
                           xFract="0.55628013"
                           y3="2.92425"
                           yFract="0.49623929"
                           z3="2.7599"
                           zFract="0.50031261"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45476"
                           xFract="0.75596374"
                           y3="4.53608"
                           yFract="0.76976358"
                           z3="4.07508"
                           zFract="0.73872745"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s7;s2s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.902">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="0.22334"
                           xFract="0.03790035"
                           y3="5.85485"
                           yFract="0.99355617"
                           z3="0.04351"
                           zFract="0.00788746"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53712"
                           xFract="0.26084615"
                           y3="1.70471"
                           yFract="0.28928583"
                           z3="1.47814"
                           zFract="0.26795611"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05529"
                           xFract="0.0093826"
                           y3="5.72407"
                           yFract="0.97136307"
                           z3="2.7191"
                           zFract="0.49291641"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32611"
                           xFract="0.22503818"
                           y3="1.63341"
                           yFract="0.27718636"
                           z3="4.11507"
                           zFract="0.74597681"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76868"
                           xFract="0.9789333"
                           y3="2.94632"
                           yFract="0.49998453"
                           z3="0.15559"
                           zFract="0.02820524"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61945"
                           xFract="0.27481738"
                           y3="4.37026"
                           yFract="0.74162426"
                           z3="1.44579"
                           zFract="0.26209173"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77982"
                           xFract="0.98082373"
                           y3="2.96179"
                           yFract="0.50260976"
                           z3="2.64975"
                           zFract="0.4803447"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39153"
                           xFract="0.23613982"
                           y3="4.23828"
                           yFract="0.71922752"
                           z3="4.04815"
                           zFract="0.7338456"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.69695"
                           xFract="0.45766695"
                           y3="0.04598"
                           yFract="0.00780271"
                           z3="5.46946"
                           zFract="0.99149961"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37494"
                           xFract="0.74241845"
                           y3="1.29373"
                           yFract="0.21954336"
                           z3="1.2783"
                           zFract="0.23172927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.81549"
                           xFract="0.47778294"
                           y3="0.11318"
                           yFract="0.01920642"
                           z3="2.85843"
                           zFract="0.51817405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.48544"
                           xFract="0.76117007"
                           y3="1.35282"
                           yFract="0.22957081"
                           z3="4.25995"
                           zFract="0.77224055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02491"
                           xFract="0.51332109"
                           y3="2.87018"
                           yFract="0.48706373"
                           z3="5.47543"
                           zFract="0.99258185"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30167"
                           xFract="0.72998468"
                           y3="4.58397"
                           yFract="0.77789041"
                           z3="1.29741"
                           zFract="0.23519351"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28186"
                           xFract="0.55692499"
                           y3="2.91816"
                           yFract="0.49520583"
                           z3="2.75994"
                           zFract="0.50031986"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45998"
                           xFract="0.75684956"
                           y3="4.53086"
                           yFract="0.76887775"
                           z3="4.07679"
                           zFract="0.73903744"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s1s2s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s7;s2s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.903">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.22315"
                           xFract="0.0378681"
                           y3="5.84864"
                           yFract="0.99250235"
                           z3="0.03818"
                           zFract="0.00692124"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53077"
                           xFract="0.25976856"
                           y3="1.69428"
                           yFract="0.28751588"
                           z3="1.47565"
                           zFract="0.26750473"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05725"
                           xFract="0.00971521"
                           y3="5.7320"
                           yFract="0.97270878"
                           z3="2.73371"
                           zFract="0.4955649"/>
                     <atom elementType="Cu"
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                           x3="1.3216"
                           xFract="0.22427284"
                           y3="1.6290"
                           yFract="0.276438"
                           z3="4.11189"
                           zFract="0.74540034"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77411"
                           xFract="0.97985476"
                           y3="2.9505"
                           yFract="0.50069387"
                           z3="0.15075"
                           zFract="0.02732785"/>
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                           id="a6"
                           x3="1.62007"
                           xFract="0.27492259"
                           y3="4.37111"
                           yFract="0.7417685"
                           z3="1.44709"
                           zFract="0.26232739"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.78189"
                           xFract="0.98117501"
                           y3="2.95362"
                           yFract="0.50122332"
                           z3="2.65543"
                           zFract="0.48137436"/>
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                           x3="1.38698"
                           xFract="0.23536769"
                           y3="4.24007"
                           yFract="0.71953128"
                           z3="4.04379"
                           zFract="0.73305522"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.70485"
                           xFract="0.45900756"
                           y3="0.04137"
                           yFract="0.00702041"
                           z3="5.4589"
                           zFract="0.9895853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.3766"
                           xFract="0.74270014"
                           y3="1.30198"
                           yFract="0.22094337"
                           z3="1.28168"
                           zFract="0.23234199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.80771"
                           xFract="0.47646269"
                           y3="0.12041"
                           yFract="0.02043333"
                           z3="2.8693"
                           zFract="0.52014456"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.4930"
                           xFract="0.76245299"
                           y3="1.36388"
                           yFract="0.23144767"
                           z3="4.2576"
                           zFract="0.77181454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02505"
                           xFract="0.51334485"
                           y3="2.87573"
                           yFract="0.48800555"
                           z3="5.47271"
                           zFract="0.99208877"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29039"
                           xFract="0.72807048"
                           y3="4.58243"
                           yFract="0.77762908"
                           z3="1.29413"
                           zFract="0.23459892"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28441"
                           xFract="0.55735772"
                           y3="2.91184"
                           yFract="0.49413334"
                           z3="2.76025"
                           zFract="0.50037605"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.46475"
                           xFract="0.75765902"
                           y3="4.52572"
                           yFract="0.76800551"
                           z3="4.07976"
                           zFract="0.73957584"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s2s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.904">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.22242"
                           xFract="0.03774422"
                           y3="5.84246"
                           yFract="0.99145361"
                           z3="0.03305"
                           zFract="0.00599128"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5244"
                           xFract="0.25868759"
                           y3="1.68315"
                           yFract="0.28562714"
                           z3="1.47295"
                           zFract="0.26701527"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05943"
                           xFract="0.01008515"
                           y3="5.74138"
                           yFract="0.97430054"
                           z3="2.74761"
                           zFract="0.49808468"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31734"
                           xFract="0.22354993"
                           y3="1.62474"
                           yFract="0.27571508"
                           z3="4.10866"
                           zFract="0.74481481"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77966"
                           xFract="0.98079658"
                           y3="2.95528"
                           yFract="0.50150502"
                           z3="0.14533"
                           zFract="0.02634531"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62069"
                           xFract="0.27502781"
                           y3="4.37114"
                           yFract="0.74177359"
                           z3="1.44825"
                           zFract="0.26253768"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.78322"
                           xFract="0.98140071"
                           y3="2.9457"
                           yFract="0.49987932"
                           z3="2.66117"
                           zFract="0.4824149"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38338"
                           xFract="0.23475678"
                           y3="4.24158"
                           yFract="0.71978752"
                           z3="4.04014"
                           zFract="0.73239355"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.71317"
                           xFract="0.46041945"
                           y3="0.03681"
                           yFract="0.00624658"
                           z3="5.44809"
                           zFract="0.98762568"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.37854"
                           xFract="0.74302936"
                           y3="1.30967"
                           yFract="0.22224834"
                           z3="1.28559"
                           zFract="0.23305079"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.80033"
                           xFract="0.47521032"
                           y3="0.12725"
                           yFract="0.02159407"
                           z3="2.87996"
                           zFract="0.52207699"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50093"
                           xFract="0.76379869"
                           y3="1.3744"
                           yFract="0.23323289"
                           z3="4.25465"
                           zFract="0.77127977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02512"
                           xFract="0.51335673"
                           y3="2.88187"
                           yFract="0.48904749"
                           z3="5.46972"
                           zFract="0.99154675"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27929"
                           xFract="0.72618684"
                           y3="4.58111"
                           yFract="0.77740508"
                           z3="1.2909"
                           zFract="0.23401339"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28565"
                           xFract="0.55756814"
                           y3="2.90534"
                           yFract="0.49303031"
                           z3="2.76082"
                           zFract="0.50047938"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4690"
                           xFract="0.75838024"
                           y3="4.5207"
                           yFract="0.76715362"
                           z3="4.08391"
                           zFract="0.74032815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
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                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s2s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.905">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="5.83635"
                           yFract="0.99041676"
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                           zFract="0.00511026"/>
                     <atom elementType="Cu"
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                           xFract="0.2576151"
                           y3="1.67141"
                           yFract="0.28363489"
                           z3="1.46999"
                           zFract="0.26647869"/>
                     <atom elementType="Cu"
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                           x3="0.06174"
                           xFract="0.01047715"
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                           yFract="0.97611971"
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                     <atom elementType="Cu"
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                           y3="1.62068"
                           yFract="0.27502611"
                           z3="4.1055"
                           zFract="0.74424197"/>
                     <atom elementType="Cu"
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                           y3="2.96065"
                           yFract="0.5024163"
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                           zFract="0.02527939"/>
                     <atom elementType="Cu"
                           id="a6"
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                           xFract="0.27513132"
                           y3="4.37039"
                           yFract="0.74164632"
                           z3="1.44932"
                           zFract="0.26273164"/>
                     <atom elementType="Cu"
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                           xFract="0.98150083"
                           y3="2.9381"
                           yFract="0.49858961"
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                           y3="4.24278"
                           yFract="0.71999116"
                           z3="4.03722"
                           zFract="0.73186422"/>
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                           xFract="0.46188733"
                           y3="0.03236"
                           yFract="0.00549143"
                           z3="5.43713"
                           zFract="0.98563885"/>
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                           xFract="0.74340779"
                           y3="1.31671"
                           yFract="0.22344302"
                           z3="1.28996"
                           zFract="0.23384298"/>
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                           id="a11"
                           x3="2.79346"
                           xFract="0.4740445"
                           y3="0.13365"
                           yFract="0.02268013"
                           z3="2.89032"
                           zFract="0.52395505"/>
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                           id="a12"
                           x3="4.50915"
                           xFract="0.76519361"
                           y3="1.38431"
                           yFract="0.2349146"
                           z3="4.25117"
                           zFract="0.77064891"/>
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                           id="a13"
                           x3="3.02504"
                           xFract="0.51334315"
                           y3="2.88849"
                           yFract="0.4901709"
                           z3="5.4665"
                           zFract="0.99096303"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.26853"
                           xFract="0.72436088"
                           y3="4.58006"
                           yFract="0.77722689"
                           z3="1.28782"
                           zFract="0.23345505"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28552"
                           xFract="0.55754608"
                           y3="2.89876"
                           yFract="0.49191369"
                           z3="2.76164"
                           zFract="0.50062803"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47271"
                           xFract="0.75900982"
                           y3="4.5158"
                           yFract="0.7663221"
                           z3="4.08913"
                           zFract="0.74127442"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.906">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="0.21931"
                           xFract="0.03721646"
                           y3="5.83033"
                           yFract="0.98939518"
                           z3="0.02368"
                           zFract="0.00429269"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51187"
                           xFract="0.25656127"
                           y3="1.65912"
                           yFract="0.2815493"
                           z3="1.46672"
                           zFract="0.2658859"/>
                     <atom elementType="Cu"
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                           x3="0.06409"
                           xFract="0.01087594"
                           y3="5.76401"
                           yFract="0.97814081"
                           z3="2.77263"
                           zFract="0.50262029"/>
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                           x3="1.30981"
                           xFract="0.2222721"
                           y3="1.61691"
                           yFract="0.27438635"
                           z3="4.10251"
                           zFract="0.74369994"/>
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                           x3="5.79101"
                           xFract="0.98272265"
                           y3="2.96657"
                           yFract="0.50342091"
                           z3="0.13325"
                           zFract="0.02415546"/>
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                           x3="1.62188"
                           xFract="0.27522975"
                           y3="4.36894"
                           yFract="0.74140026"
                           z3="1.4503"
                           zFract="0.2629093"/>
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                           x3="5.78368"
                           xFract="0.98147877"
                           y3="2.93094"
                           yFract="0.49737457"
                           z3="2.67235"
                           zFract="0.48444161"/>
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                           x3="1.37925"
                           xFract="0.23405593"
                           y3="4.24361"
                           yFract="0.72013201"
                           z3="4.03499"
                           zFract="0.73145997"/>
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                           id="a9"
                           x3="2.73075"
                           xFract="0.46340274"
                           y3="0.02808"
                           yFract="0.00476512"
                           z3="5.42612"
                           zFract="0.98364297"/>
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                           id="a10"
                           x3="4.38327"
                           xFract="0.74383203"
                           y3="1.32302"
                           yFract="0.22451381"
                           z3="1.29467"
                           zFract="0.23469681"/>
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                           id="a11"
                           x3="2.78722"
                           xFract="0.47298558"
                           y3="0.13953"
                           yFract="0.02367796"
                           z3="2.90025"
                           zFract="0.52575515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5176"
                           xFract="0.76662756"
                           y3="1.39354"
                           yFract="0.23648091"
                           z3="4.24726"
                           zFract="0.76994011"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02478"
                           xFract="0.51329903"
                           y3="2.89548"
                           yFract="0.49135708"
                           z3="5.46307"
                           zFract="0.99034124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25822"
                           xFract="0.7226113"
                           y3="4.5793"
                           yFract="0.77709792"
                           z3="1.2850"
                           zFract="0.23294384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.2840"
                           xFract="0.55728814"
                           y3="2.89215"
                           yFract="0.49079199"
                           z3="2.7627"
                           zFract="0.50082019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47585"
                           xFract="0.75954267"
                           y3="4.51105"
                           yFract="0.76551604"
                           z3="4.09531"
                           zFract="0.74239473"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.907">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.21695"
                           xFract="0.03681598"
                           y3="5.82443"
                           yFract="0.98839396"
                           z3="0.01956"
                           zFract="0.00354582"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50581"
                           xFract="0.2555329"
                           y3="1.6464"
                           yFract="0.27939074"
                           z3="1.4631"
                           zFract="0.26522967"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06641"
                           xFract="0.01126964"
                           y3="5.77695"
                           yFract="0.9803367"
                           z3="2.78352"
                           zFract="0.50459442"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30663"
                           xFract="0.22173246"
                           y3="1.61348"
                           yFract="0.27380428"
                           z3="4.0998"
                           zFract="0.74320867"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79675"
                           xFract="0.98369672"
                           y3="2.97302"
                           yFract="0.50451546"
                           z3="0.12684"
                           zFract="0.02299346"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62239"
                           xFract="0.27531629"
                           y3="4.36685"
                           yFract="0.74104559"
                           z3="1.45123"
                           zFract="0.26307789"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.78285"
                           xFract="0.98133792"
                           y3="2.92429"
                           yFract="0.49624608"
                           z3="2.67758"
                           zFract="0.4853897"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37877"
                           xFract="0.23397447"
                           y3="4.24406"
                           yFract="0.72020838"
                           z3="4.03344"
                           zFract="0.73117898"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.73986"
                           xFract="0.46494869"
                           y3="0.0240"
                           yFract="0.00407275"
                           z3="5.41515"
                           zFract="0.98165434"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.38603"
                           xFract="0.7443004"
                           y3="1.32855"
                           yFract="0.22545224"
                           z3="1.29963"
                           zFract="0.23559595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.78172"
                           xFract="0.47205224"
                           y3="0.14484"
                           yFract="0.02457905"
                           z3="2.90966"
                           zFract="0.52746099"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5262"
                           xFract="0.76808696"
                           y3="1.40205"
                           yFract="0.23792504"
                           z3="4.24303"
                           zFract="0.7691733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02427"
                           xFract="0.51321249"
                           y3="2.90272"
                           yFract="0.4925857"
                           z3="5.45947"
                           zFract="0.98968863"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24848"
                           xFract="0.72095844"
                           y3="4.57885"
                           yFract="0.77702156"
                           z3="1.28253"
                           zFract="0.23249608"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.28105"
                           xFract="0.55678753"
                           y3="2.88562"
                           yFract="0.48968386"
                           z3="2.76399"
                           zFract="0.50105404"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47841"
                           xFract="0.7599771"
                           y3="4.50647"
                           yFract="0.76473882"
                           z3="4.1023"
                           zFract="0.74366187"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.908">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="5.81868"
                           yFract="0.9874182"
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                           xFract="0.25453508"
                           y3="1.63332"
                           yFract="0.27717109"
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                           zFract="0.26450274"/>
                     <atom elementType="Cu"
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                           x3="0.06862"
                           xFract="0.01164467"
                           y3="5.79074"
                           yFract="0.98267683"
                           z3="2.79322"
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                           xFract="0.22126749"
                           y3="1.61046"
                           yFract="0.2732918"
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                           zFract="0.74278811"/>
                     <atom elementType="Cu"
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                           y3="2.97995"
                           yFract="0.50569147"
                           z3="0.12034"
                           zFract="0.02181515"/>
                     <atom elementType="Cu"
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                           xFract="0.27538926"
                           y3="4.36421"
                           yFract="0.74059759"
                           z3="1.45213"
                           zFract="0.26324104"/>
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                           xFract="0.98108507"
                           y3="2.91823"
                           yFract="0.49521771"
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                           zFract="0.48626709"/>
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                           yFract="0.72021856"
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                           zFract="0.73101221"/>
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                           xFract="0.466515"
                           y3="0.02018"
                           yFract="0.00342451"
                           z3="5.40432"
                           zFract="0.97969108"/>
                     <atom elementType="Cu"
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                           x3="4.38903"
                           xFract="0.74480949"
                           y3="1.33327"
                           yFract="0.22625322"
                           z3="1.30473"
                           zFract="0.23652048"/>
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                           y3="0.14952"
                           yFract="0.02537324"
                           z3="2.91844"
                           zFract="0.52905262"/>
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                           x3="4.53486"
                           xFract="0.76955655"
                           y3="1.4098"
                           yFract="0.2392402"
                           z3="4.23856"
                           zFract="0.76836298"/>
                     <atom elementType="Cu"
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                           x3="3.02349"
                           xFract="0.51308012"
                           y3="2.91008"
                           yFract="0.49383467"
                           z3="5.45573"
                           zFract="0.98901065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23941"
                           xFract="0.71941928"
                           y3="4.57872"
                           yFract="0.7769995"
                           z3="1.2805"
                           zFract="0.23212808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27669"
                           xFract="0.55604765"
                           y3="2.87922"
                           yFract="0.4885978"
                           z3="2.7655"
                           zFract="0.50132777"/>
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                           id="a16"
                           x3="4.4804"
                           xFract="0.76031479"
                           y3="4.50208"
                           yFract="0.76399385"
                           z3="4.10995"
                           zFract="0.74504866"/>
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                  <property dictRef="cml:molmass">
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                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.909">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.21077"
                           xFract="0.03576724"
                           y3="5.81308"
                           yFract="0.98646789"
                           z3="0.01271"
                           zFract="0.00230406"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49426"
                           xFract="0.25357289"
                           y3="1.61999"
                           yFract="0.27490902"
                           z3="1.45466"
                           zFract="0.26369968"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07068"
                           xFract="0.01199425"
                           y3="5.80519"
                           yFract="0.98512897"
                           z3="2.80167"
                           zFract="0.50788464"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30164"
                           xFract="0.22088567"
                           y3="1.60791"
                           yFract="0.27285907"
                           z3="4.09565"
                           zFract="0.74245637"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80829"
                           xFract="0.98565503"
                           y3="2.98732"
                           yFract="0.50694215"
                           z3="0.11386"
                           zFract="0.02064046"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62314"
                           xFract="0.27544357"
                           y3="4.3611"
                           yFract="0.74006983"
                           z3="1.45303"
                           zFract="0.26340419"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77926"
                           xFract="0.9807287"
                           y3="2.91284"
                           yFract="0.49430304"
                           z3="2.68678"
                           zFract="0.48705747"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38094"
                           xFract="0.23434272"
                           y3="4.24378"
                           yFract="0.72016086"
                           z3="4.03217"
                           zFract="0.73094876"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.75835"
                           xFract="0.4680864"
                           y3="0.01667"
                           yFract="0.00282887"
                           z3="5.39374"
                           zFract="0.97777315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39225"
                           xFract="0.74535592"
                           y3="1.33717"
                           yFract="0.22691504"
                           z3="1.30986"
                           zFract="0.23745044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.77323"
                           xFract="0.47061151"
                           y3="0.15352"
                           yFract="0.02605203"
                           z3="2.92648"
                           zFract="0.5305101"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54349"
                           xFract="0.77102104"
                           y3="1.41676"
                           yFract="0.2404213"
                           z3="4.23397"
                           zFract="0.76753091"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02242"
                           xFract="0.51289854"
                           y3="2.91743"
                           yFract="0.49508195"
                           z3="5.4519"
                           zFract="0.98831635"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2311"
                           xFract="0.71800909"
                           y3="4.57891"
                           yFract="0.77703174"
                           z3="1.27901"
                           zFract="0.23185798"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.27093"
                           xFract="0.55507019"
                           y3="2.87302"
                           yFract="0.48754567"
                           z3="2.76721"
                           zFract="0.50163776"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48182"
                           xFract="0.76055577"
                           y3="4.4979"
                           yFract="0.76328451"
                           z3="4.11811"
                           zFract="0.7465279"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.910">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20702"
                           xFract="0.03513087"
                           y3="5.80765"
                           yFract="0.98554643"
                           z3="0.01005"
                           zFract="0.00182186"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48883"
                           xFract="0.25265143"
                           y3="1.60649"
                           yFract="0.2726181"
                           z3="1.44978"
                           zFract="0.26281503"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07253"
                           xFract="0.01230819"
                           y3="5.8201"
                           yFract="0.98765917"
                           z3="2.80884"
                           zFract="0.50918441"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2999"
                           xFract="0.22059039"
                           y3="1.60589"
                           yFract="0.27251628"
                           z3="4.09439"
                           zFract="0.74222795"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81405"
                           xFract="0.98663249"
                           y3="2.99505"
                           yFract="0.50825391"
                           z3="0.10753"
                           zFract="0.01949296"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62333"
                           xFract="0.27547581"
                           y3="4.35759"
                           yFract="0.73947419"
                           z3="1.45394"
                           zFract="0.26356915"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7766"
                           xFract="0.98027731"
                           y3="2.9082"
                           yFract="0.49351564"
                           z3="2.69059"
                           zFract="0.48774814"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38352"
                           xFract="0.23478054"
                           y3="4.24307"
                           yFract="0.72004037"
                           z3="4.03232"
                           zFract="0.73097595"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.76759"
                           xFract="0.46965441"
                           y3="0.01348"
                           yFract="0.00228753"
                           z3="5.3835"
                           zFract="0.97591685"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39567"
                           xFract="0.74593629"
                           y3="1.34023"
                           yFract="0.22743431"
                           z3="1.31493"
                           zFract="0.23836953"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.77037"
                           xFract="0.47012617"
                           y3="0.15681"
                           yFract="0.02661034"
                           z3="2.93371"
                           zFract="0.53182075"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55201"
                           xFract="0.77246687"
                           y3="1.42291"
                           yFract="0.24146494"
                           z3="4.22937"
                           zFract="0.76669703"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02105"
                           xFract="0.51266606"
                           y3="2.92466"
                           yFract="0.49630887"
                           z3="5.44802"
                           zFract="0.98761299"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22359"
                           xFract="0.71673466"
                           y3="4.5794"
                           yFract="0.77711489"
                           z3="1.27811"
                           zFract="0.23169482"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.26379"
                           xFract="0.55385854"
                           y3="2.86709"
                           yFract="0.48653936"
                           z3="2.76911"
                           zFract="0.50198219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48272"
                           xFract="0.76070849"
                           y3="4.49395"
                           yFract="0.7626142"
                           z3="4.12663"
                           zFract="0.7480724"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.911">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20287"
                           xFract="0.03442663"
                           y3="5.8024"
                           yFract="0.98465551"
                           z3="0.00793"
                           zFract="0.00143754"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48365"
                           xFract="0.2517724"
                           y3="1.59291"
                           yFract="0.2703136"
                           z3="1.44444"
                           zFract="0.261847"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07415"
                           xFract="0.0125831"
                           y3="5.83527"
                           yFract="0.99023349"
                           z3="2.81471"
                           zFract="0.51024852"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29871"
                           xFract="0.22038845"
                           y3="1.60445"
                           yFract="0.27227191"
                           z3="4.0938"
                           zFract="0.742121"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81977"
                           xFract="0.98760317"
                           y3="3.00309"
                           yFract="0.50961828"
                           z3="0.10143"
                           zFract="0.01838715"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62338"
                           xFract="0.27548429"
                           y3="4.35375"
                           yFract="0.73882255"
                           z3="1.4549"
                           zFract="0.26374318"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77345"
                           xFract="0.97974276"
                           y3="2.90437"
                           yFract="0.4928657"
                           z3="2.69376"
                           zFract="0.4883228"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38703"
                           xFract="0.23537618"
                           y3="4.24203"
                           yFract="0.71986389"
                           z3="4.03289"
                           zFract="0.73107928"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.77673"
                           xFract="0.47120545"
                           y3="0.01066"
                           yFract="0.00180898"
                           z3="5.37371"
                           zFract="0.97414212"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.39926"
                           xFract="0.7465455"
                           y3="1.34249"
                           yFract="0.22781783"
                           z3="1.31985"
                           zFract="0.23926142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.76851"
                           xFract="0.46981053"
                           y3="0.15935"
                           yFract="0.02704137"
                           z3="2.94002"
                           zFract="0.53296462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56031"
                           xFract="0.77387536"
                           y3="1.42825"
                           yFract="0.24237113"
                           z3="4.22484"
                           zFract="0.76587583"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.01937"
                           xFract="0.51238097"
                           y3="2.93164"
                           yFract="0.49749336"
                           z3="5.44412"
                           zFract="0.986906"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21696"
                           xFract="0.71560956"
                           y3="4.58018"
                           yFract="0.77724726"
                           z3="1.27789"
                           zFract="0.23165494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.25533"
                           xFract="0.5524229"
                           y3="2.86148"
                           yFract="0.48558735"
                           z3="2.77117"
                           zFract="0.50235562"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48311"
                           xFract="0.76077468"
                           y3="4.49026"
                           yFract="0.76198802"
                           z3="4.13534"
                           zFract="0.74965134"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
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                     <bond atomRefs2="a7 a14" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.912">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19837"
                           xFract="0.03366299"
                           y3="5.79732"
                           yFract="0.98379345"
                           z3="0.00636"
                           zFract="0.00115294"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47874"
                           xFract="0.25093918"
                           y3="1.57931"
                           yFract="0.2680057"
                           z3="1.43861"
                           zFract="0.26079014"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0755"
                           xFract="0.0128122"
                           y3="5.8505"
                           yFract="0.99281799"
                           z3="2.81929"
                           zFract="0.51107878"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29811"
                           xFract="0.22028663"
                           y3="1.60363"
                           yFract="0.27213276"
                           z3="4.09393"
                           zFract="0.74214456"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82543"
                           xFract="0.98856366"
                           y3="3.01137"
                           yFract="0.51102338"
                           z3="0.09567"
                           zFract="0.01734299"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62326"
                           xFract="0.27546393"
                           y3="4.34967"
                           yFract="0.73813018"
                           z3="1.45592"
                           zFract="0.26392809"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76987"
                           xFract="0.97913524"
                           y3="2.90142"
                           yFract="0.49236509"
                           z3="2.69625"
                           zFract="0.48877418"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3914"
                           xFract="0.23611776"
                           y3="4.2407"
                           yFract="0.71963819"
                           z3="4.03381"
                           zFract="0.73124606"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.78571"
                           xFract="0.47272934"
                           y3="0.00823"
                           yFract="0.00139661"
                           z3="5.36445"
                           zFract="0.97246348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40299"
                           xFract="0.74717847"
                           y3="1.34396"
                           yFract="0.22806729"
                           z3="1.32455"
                           zFract="0.24011343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.76766"
                           xFract="0.46966629"
                           y3="0.16113"
                           yFract="0.02734343"
                           z3="2.94535"
                           zFract="0.53393084"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56831"
                           xFract="0.77523294"
                           y3="1.43279"
                           yFract="0.24314156"
                           z3="4.22049"
                           zFract="0.76508727"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.01739"
                           xFract="0.51204496"
                           y3="2.93828"
                           yFract="0.49862016"
                           z3="5.44026"
                           zFract="0.98620626"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21122"
                           xFract="0.71463549"
                           y3="4.58123"
                           yFract="0.77742544"
                           z3="1.2784"
                           zFract="0.23174739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.2456"
                           xFract="0.55077174"
                           y3="2.8562"
                           yFract="0.48469135"
                           z3="2.77339"
                           zFract="0.50275806"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48302"
                           xFract="0.7607594"
                           y3="4.48683"
                           yFract="0.76140595"
                           z3="4.14409"
                           zFract="0.75123753"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.913">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19357"
                           xFract="0.03284844"
                           y3="5.79243"
                           yFract="0.98296362"
                           z3="0.00535"
                           zFract="0.00096984"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4741"
                           xFract="0.25015178"
                           y3="1.56577"
                           yFract="0.26570799"
                           z3="1.43228"
                           zFract="0.25964265"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07655"
                           xFract="0.01299038"
                           y3="5.86559"
                           yFract="0.99537873"
                           z3="2.82259"
                           zFract="0.511677"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2981"
                           xFract="0.22028494"
                           y3="1.60345"
                           yFract="0.27210221"
                           z3="4.09484"
                           zFract="0.74230953"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83102"
                           xFract="0.98951227"
                           y3="3.01983"
                           yFract="0.51245903"
                           z3="0.09032"
                           zFract="0.01637314"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62296"
                           xFract="0.27541302"
                           y3="4.34542"
                           yFract="0.73740896"
                           z3="1.45701"
                           zFract="0.26412568"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76592"
                           xFract="0.97846493"
                           y3="2.89939"
                           yFract="0.4920206"
                           z3="2.6980"
                           zFract="0.48909142"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39658"
                           xFract="0.23699679"
                           y3="4.23913"
                           yFract="0.71937176"
                           z3="4.03498"
                           zFract="0.73145815"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.79449"
                           xFract="0.47421929"
                           y3="0.00623"
                           yFract="0.00105722"
                           z3="5.3558"
                           zFract="0.97089541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.40683"
                           xFract="0.74783011"
                           y3="1.34468"
                           yFract="0.22818947"
                           z3="1.32894"
                           zFract="0.24090925"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.76785"
                           xFract="0.46969853"
                           y3="0.16213"
                           yFract="0.02751313"
                           z3="2.94963"
                           zFract="0.53470672"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57593"
                           xFract="0.77652604"
                           y3="1.43655"
                           yFract="0.24377962"
                           z3="4.21642"
                           zFract="0.76434946"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.01513"
                           xFract="0.51166145"
                           y3="2.94448"
                           yFract="0.49967228"
                           z3="5.43649"
                           zFract="0.98552284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2064"
                           xFract="0.71381755"
                           y3="4.58252"
                           yFract="0.77764435"
                           z3="1.2797"
                           zFract="0.23198306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.23464"
                           xFract="0.54891185"
                           y3="2.85128"
                           yFract="0.48385643"
                           z3="2.77574"
                           zFract="0.50318407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48251"
                           xFract="0.76067286"
                           y3="4.48369"
                           yFract="0.7608731"
                           z3="4.15273"
                           zFract="0.75280378"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.914">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.1885"
                           xFract="0.03198807"
                           y3="5.78771"
                           yFract="0.98216265"
                           z3="0.00488"
                           zFract="0.00088464"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46973"
                           xFract="0.2494102"
                           y3="1.55236"
                           yFract="0.26343234"
                           z3="1.42545"
                           zFract="0.25840451"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07731"
                           xFract="0.01311935"
                           y3="5.88034"
                           yFract="0.99788177"
                           z3="2.82465"
                           zFract="0.51205044"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2987"
                           xFract="0.22038676"
                           y3="1.60394"
                           yFract="0.27218537"
                           z3="4.09658"
                           zFract="0.74262495"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8365"
                           xFract="0.99044221"
                           y3="3.02842"
                           yFract="0.51391673"
                           z3="0.08547"
                           zFract="0.01549394"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62248"
                           xFract="0.27533157"
                           y3="4.34106"
                           yFract="0.73666908"
                           z3="1.45819"
                           zFract="0.26433959"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76168"
                           xFract="0.97774541"
                           y3="2.89833"
                           yFract="0.49184072"
                           z3="2.69898"
                           zFract="0.48926907"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40248"
                           xFract="0.23799801"
                           y3="4.23739"
                           yFract="0.71907649"
                           z3="4.03632"
                           zFract="0.73170107"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.80302"
                           xFract="0.47566681"
                           y3="0.00467"
                           yFract="0.00079249"
                           z3="5.34786"
                           zFract="0.96945606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41076"
                           xFract="0.74849703"
                           y3="1.34471"
                           yFract="0.22819456"
                           z3="1.33297"
                           zFract="0.2416398"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.76907"
                           xFract="0.46990556"
                           y3="0.16237"
                           yFract="0.02755386"
                           z3="2.9528"
                           zFract="0.53528137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58309"
                           xFract="0.77774108"
                           y3="1.43955"
                           yFract="0.24428872"
                           z3="4.21269"
                           zFract="0.76367329"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.01261"
                           xFract="0.51123381"
                           y3="2.95014"
                           yFract="0.50063278"
                           z3="5.43283"
                           zFract="0.98485935"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20252"
                           xFract="0.71315912"
                           y3="4.58402"
                           yFract="0.7778989"
                           z3="1.28183"
                           zFract="0.23236918"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.22254"
                           xFract="0.5468585"
                           y3="2.84673"
                           yFract="0.48308431"
                           z3="2.7782"
                           zFract="0.50363002"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4816"
                           xFract="0.76051843"
                           y3="4.48084"
                           yFract="0.76038946"
                           z3="4.16112"
                           zFract="0.75432472"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s3;s5;s3s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.915">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.18321"
                           xFract="0.03109037"
                           y3="5.78316"
                           yFract="0.98139052"
                           z3="0.00496"
                           zFract="0.00089915"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46565"
                           xFract="0.24871783"
                           y3="1.53912"
                           yFract="0.26118554"
                           z3="1.41812"
                           zFract="0.25707573"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07777"
                           xFract="0.01319741"
                           y3="0.00176"
                           yFract="0.00029867"
                           z3="2.82549"
                           zFract="0.51220271"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29994"
                           xFract="0.22059718"
                           y3="1.60512"
                           yFract="0.27238561"
                           z3="4.09915"
                           zFract="0.74309084"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84186"
                           xFract="0.9913518"
                           y3="3.03705"
                           yFract="0.51538123"
                           z3="0.08117"
                           zFract="0.01471444"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62179"
                           xFract="0.27521447"
                           y3="4.33665"
                           yFract="0.73592071"
                           z3="1.45947"
                           zFract="0.26457163"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75721"
                           xFract="0.97698686"
                           y3="2.89826"
                           yFract="0.49182884"
                           z3="2.69917"
                           zFract="0.48930352"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40904"
                           xFract="0.23911123"
                           y3="4.23557"
                           yFract="0.71876764"
                           z3="4.03775"
                           zFract="0.7319603"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.81124"
                           xFract="0.47706173"
                           y3="0.00357"
                           yFract="0.00060582"
                           z3="5.34068"
                           zFract="0.96815447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41473"
                           xFract="0.74917073"
                           y3="1.34411"
                           yFract="0.22809274"
                           z3="1.33658"
                           zFract="0.24229422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.77133"
                           xFract="0.47028908"
                           y3="0.16184"
                           yFract="0.02746392"
                           z3="2.95483"
                           zFract="0.53564937"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58971"
                           xFract="0.77886448"
                           y3="1.44186"
                           yFract="0.24468072"
                           z3="4.20938"
                           zFract="0.76307325"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00985"
                           xFract="0.51076544"
                           y3="2.9552"
                           yFract="0.50149145"
                           z3="5.42937"
                           zFract="0.98423213"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19957"
                           xFract="0.71265851"
                           y3="4.58569"
                           yFract="0.77818229"
                           z3="1.28482"
                           zFract="0.23291121"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.20935"
                           xFract="0.54462019"
                           y3="2.84252"
                           yFract="0.48236988"
                           z3="2.78075"
                           zFract="0.50409228"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.48031"
                           xFract="0.76029952"
                           y3="4.47829"
                           yFract="0.75995673"
                           z3="4.16912"
                           zFract="0.75577495"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.916">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17774"
                           xFract="0.03016212"
                           y3="5.77877"
                           yFract="0.98064555"
                           z3="0.00555"
                           zFract="0.0010061"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46185"
                           xFract="0.24807298"
                           y3="1.52612"
                           yFract="0.25897947"
                           z3="1.41028"
                           zFract="0.2556545"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07795"
                           xFract="0.01322796"
                           y3="0.01535"
                           yFract="0.00260486"
                           z3="2.82516"
                           zFract="0.51214289"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3018"
                           xFract="0.22091282"
                           y3="1.60696"
                           yFract="0.27269785"
                           z3="4.10259"
                           zFract="0.74371444"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84709"
                           xFract="0.99223932"
                           y3="3.04568"
                           yFract="0.51684572"
                           z3="0.07748"
                           zFract="0.01404552"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62091"
                           xFract="0.27506514"
                           y3="4.33226"
                           yFract="0.73517574"
                           z3="1.46086"
                           zFract="0.26482361"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75259"
                           xFract="0.97620286"
                           y3="2.8992"
                           yFract="0.49198836"
                           z3="2.69854"
                           zFract="0.48918931"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41617"
                           xFract="0.24032118"
                           y3="4.23372"
                           yFract="0.7184537"
                           z3="4.03919"
                           zFract="0.73222134"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.81913"
                           xFract="0.47840064"
                           y3="0.00295"
                           yFract="0.00050061"
                           z3="5.33434"
                           zFract="0.96700516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.41871"
                           xFract="0.74984613"
                           y3="1.34293"
                           yFract="0.2278925"
                           z3="1.33974"
                           zFract="0.24286706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.77461"
                           xFract="0.47084569"
                           y3="0.16057"
                           yFract="0.0272484"
                           z3="2.95566"
                           zFract="0.53579983"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59573"
                           xFract="0.77988606"
                           y3="1.4435"
                           yFract="0.24495902"
                           z3="4.20657"
                           zFract="0.76256386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0069"
                           xFract="0.51026483"
                           y3="2.95959"
                           yFract="0.50223642"
                           z3="5.42614"
                           zFract="0.9836466"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19755"
                           xFract="0.71231572"
                           y3="4.5875"
                           yFract="0.77848945"
                           z3="1.28871"
                           zFract="0.23361638"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.19516"
                           xFract="0.54221217"
                           y3="2.83865"
                           yFract="0.48171315"
                           z3="2.78336"
                           zFract="0.50456542"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47869"
                           xFract="0.76002461"
                           y3="4.47603"
                           yFract="0.75957321"
                           z3="4.17663"
                           zFract="0.75713636"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
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                     <bond atomRefs2="a12 a13" 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="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.917">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.17214"
                           xFract="0.02921181"
                           y3="5.77452"
                           yFract="0.97992433"
                           z3="0.00664"
                           zFract="0.00120369"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45835"
                           xFract="0.24747904"
                           y3="1.5134"
                           yFract="0.25682091"
                           z3="1.40193"
                           zFract="0.25414082"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07787"
                           xFract="0.01321438"
                           y3="0.02812"
                           yFract="0.00477191"
                           z3="2.82371"
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                     <atom elementType="Cu"
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                           xFract="0.22133367"
                           y3="1.60945"
                           yFract="0.2731204"
                           z3="4.10688"
                           zFract="0.74449213"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85215"
                           xFract="0.99309799"
                           y3="3.05425"
                           yFract="0.51830003"
                           z3="0.07445"
                           zFract="0.01349624"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61982"
                           xFract="0.27488017"
                           y3="4.32794"
                           yFract="0.73444264"
                           z3="1.46236"
                           zFract="0.26509553"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74785"
                           xFract="0.97539849"
                           y3="2.90117"
                           yFract="0.49232267"
                           z3="2.6971"
                           zFract="0.48892827"/>
                     <atom elementType="Cu"
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                           x3="1.4238"
                           xFract="0.24161597"
                           y3="4.23195"
                           yFract="0.71815333"
                           z3="4.04057"
                           zFract="0.7324715"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.82665"
                           xFract="0.47967677"
                           y3="0.00283"
                           yFract="0.00048025"
                           z3="5.3289"
                           zFract="0.966019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42266"
                           xFract="0.75051643"
                           y3="1.34124"
                           yFract="0.22760571"
                           z3="1.34241"
                           zFract="0.24335108"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.77886"
                           xFract="0.47156691"
                           y3="0.15858"
                           yFract="0.0269107"
                           z3="2.95528"
                           zFract="0.53573095"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60109"
                           xFract="0.78079564"
                           y3="1.44454"
                           yFract="0.24513551"
                           z3="4.2043"
                           zFract="0.76215236"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00378"
                           xFract="0.50973537"
                           y3="2.96324"
                           yFract="0.50285582"
                           z3="5.42321"
                           zFract="0.98311545"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19644"
                           xFract="0.71212736"
                           y3="4.5894"
                           yFract="0.77881187"
                           z3="1.29353"
                           zFract="0.23449015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.18005"
                           xFract="0.53964804"
                           y3="2.83508"
                           yFract="0.48110733"
                           z3="2.78601"
                           zFract="0.50504581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47676"
                           xFract="0.75969709"
                           y3="4.47406"
                           yFract="0.75923891"
                           z3="4.18353"
                           zFract="0.75838719"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.918">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16642"
                           xFract="0.02824114"
                           y3="5.77039"
                           yFract="0.97922348"
                           z3="0.00819"
                           zFract="0.00148468"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45516"
                           xFract="0.2469377"
                           y3="1.50102"
                           yFract="0.25472005"
                           z3="1.39307"
                           zFract="0.25253469"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07756"
                           xFract="0.01316177"
                           y3="0.03995"
                           yFract="0.00677943"
                           z3="2.82121"
                           zFract="0.51142684"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30737"
                           xFract="0.22185804"
                           y3="1.61255"
                           yFract="0.27364646"
                           z3="4.1120"
                           zFract="0.74542028"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85703"
                           xFract="0.99392611"
                           y3="3.0627"
                           yFract="0.51973398"
                           z3="0.07211"
                           zFract="0.01307205"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61853"
                           xFract="0.27466126"
                           y3="4.32374"
                           yFract="0.73372991"
                           z3="1.46398"
                           zFract="0.2653892"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74308"
                           xFract="0.97458903"
                           y3="2.90417"
                           yFract="0.49283176"
                           z3="2.69486"
                           zFract="0.4885222"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43185"
                           xFract="0.24298204"
                           y3="4.23033"
                           yFract="0.71787842"
                           z3="4.04182"
                           zFract="0.7326981"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.83377"
                           xFract="0.48088502"
                           y3="0.00321"
                           yFract="0.00054473"
                           z3="5.32439"
                           zFract="0.96520143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.42654"
                           xFract="0.75117486"
                           y3="1.33912"
                           yFract="0.22724595"
                           z3="1.34457"
                           zFract="0.24374264"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.78407"
                           xFract="0.47245103"
                           y3="0.15591"
                           yFract="0.02645761"
                           z3="2.95367"
                           zFract="0.53543909"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60574"
                           xFract="0.78158474"
                           y3="1.44504"
                           yFract="0.24522036"
                           z3="4.20263"
                           zFract="0.76184962"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00056"
                           xFract="0.50918895"
                           y3="2.96611"
                           yFract="0.50334285"
                           z3="5.42065"
                           zFract="0.98265137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19623"
                           xFract="0.71209172"
                           y3="4.59134"
                           yFract="0.77914109"
                           z3="1.2993"
                           zFract="0.23553613"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.16412"
                           xFract="0.53694475"
                           y3="2.83178"
                           yFract="0.48054732"
                           z3="2.78864"
                           zFract="0.50552257"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47454"
                           xFract="0.75932036"
                           y3="4.47238"
                           yFract="0.75895382"
                           z3="4.1897"
                           zFract="0.75950568"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.919">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16064"
                           xFract="0.02726028"
                           y3="5.76638"
                           yFract="0.97854299"
                           z3="0.01018"
                           zFract="0.00184542"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4523"
                           xFract="0.24645236"
                           y3="1.48903"
                           yFract="0.25268537"
                           z3="1.38373"
                           zFract="0.25084154"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07706"
                           xFract="0.01307693"
                           y3="0.05073"
                           yFract="0.00860878"
                           z3="2.81772"
                           zFract="0.51079417"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31103"
                           xFract="0.22247913"
                           y3="1.6162"
                           yFract="0.27426586"
                           z3="4.11793"
                           zFract="0.74649527"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8617"
                           xFract="0.9947186"
                           y3="3.07099"
                           yFract="0.52114078"
                           z3="0.07049"
                           zFract="0.01277837"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61704"
                           xFract="0.27440841"
                           y3="4.31972"
                           yFract="0.73304772"
                           z3="1.46571"
                           zFract="0.26570281"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73831"
                           xFract="0.97377957"
                           y3="2.90819"
                           yFract="0.49351395"
                           z3="2.69183"
                           zFract="0.48797293"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44023"
                           xFract="0.24440411"
                           y3="4.22896"
                           yFract="0.71764594"
                           z3="4.0429"
                           zFract="0.73289388"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.84046"
                           xFract="0.4820203"
                           y3="0.00411"
                           yFract="0.00069746"
                           z3="5.32089"
                           zFract="0.96456695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4303"
                           xFract="0.75181293"
                           y3="1.33663"
                           yFract="0.2268234"
                           z3="1.34618"
                           zFract="0.2440345"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.79017"
                           xFract="0.47348619"
                           y3="0.15261"
                           yFract="0.02589761"
                           z3="2.95083"
                           zFract="0.53492425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60965"
                           xFract="0.78224826"
                           y3="1.44505"
                           yFract="0.24522205"
                           z3="4.20158"
                           zFract="0.76165928"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99728"
                           xFract="0.50863234"
                           y3="2.96816"
                           yFract="0.50369073"
                           z3="5.41852"
                           zFract="0.98226525"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19687"
                           xFract="0.71220033"
                           y3="4.59329"
                           yFract="0.779472"
                           z3="1.30602"
                           zFract="0.23675433"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.14748"
                           xFract="0.53412097"
                           y3="2.82872"
                           yFract="0.48002805"
                           z3="2.79124"
                           zFract="0.5059939"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.47205"
                           xFract="0.75889782"
                           y3="4.47099"
                           yFract="0.75871794"
                           z3="4.19507"
                           zFract="0.76047915"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.920">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.15483"
                           xFract="0.02627434"
                           y3="5.76246"
                           yFract="0.97787778"
                           z3="0.01255"
                           zFract="0.00227505"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44976"
                           xFract="0.24602133"
                           y3="1.47749"
                           yFract="0.25072706"
                           z3="1.3739"
                           zFract="0.24905956"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0764"
                           xFract="0.01296493"
                           y3="0.06035"
                           yFract="0.01024127"
                           z3="2.81333"
                           zFract="0.50999836"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31523"
                           xFract="0.22319186"
                           y3="1.62033"
                           yFract="0.27496672"
                           z3="4.1246"
                           zFract="0.7477044"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86612"
                           xFract="0.99546867"
                           y3="3.07907"
                           yFract="0.52251193"
                           z3="0.06961"
                           zFract="0.01261885"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61535"
                           xFract="0.27412162"
                           y3="4.31594"
                           yFract="0.73240627"
                           z3="1.46755"
                           zFract="0.26603637"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73359"
                           xFract="0.9729786"
                           y3="2.91322"
                           yFract="0.49436753"
                           z3="2.68804"
                           zFract="0.48728588"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44886"
                           xFract="0.2458686"
                           y3="4.22793"
                           yFract="0.71747115"
                           z3="4.04375"
                           zFract="0.73304797"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.84671"
                           xFract="0.48308091"
                           y3="0.00552"
                           yFract="0.00093673"
                           z3="5.31841"
                           zFract="0.96411738"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4339"
                           xFract="0.75242384"
                           y3="1.33386"
                           yFract="0.22635334"
                           z3="1.34722"
                           zFract="0.24422303"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.79713"
                           xFract="0.47466729"
                           y3="0.1487"
                           yFract="0.02523409"
                           z3="2.94677"
                           zFract="0.53418826"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61279"
                           xFract="0.78278111"
                           y3="1.44466"
                           yFract="0.24515587"
                           z3="4.20118"
                           zFract="0.76158676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9940"
                           xFract="0.50807573"
                           y3="2.96934"
                           yFract="0.50389098"
                           z3="5.41691"
                           zFract="0.98197339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.19835"
                           xFract="0.71245148"
                           y3="4.59518"
                           yFract="0.77979273"
                           z3="1.31369"
                           zFract="0.23814474"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.13024"
                           xFract="0.53119538"
                           y3="2.82584"
                           yFract="0.47953932"
                           z3="2.79376"
                           zFract="0.50645072"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.46932"
                           xFract="0.75843454"
                           y3="4.46987"
                           yFract="0.75852787"
                           z3="4.19953"
                           zFract="0.76128765"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.921">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14901"
                           xFract="0.02528669"
                           y3="5.75862"
                           yFract="0.97722614"
                           z3="0.01527"
                           zFract="0.00276813"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44758"
                           xFract="0.24565139"
                           y3="1.46644"
                           yFract="0.24885189"
                           z3="1.36361"
                           zFract="0.2471942"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07565"
                           xFract="0.01283765"
                           y3="0.06873"
                           yFract="0.01166334"
                           z3="2.8081"
                           zFract="0.50905027"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3199"
                           xFract="0.22398435"
                           y3="1.62487"
                           yFract="0.27573714"
                           z3="4.13195"
                           zFract="0.7490368"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87028"
                           xFract="0.99617461"
                           y3="3.08689"
                           yFract="0.52383897"
                           z3="0.06947"
                           zFract="0.01259347"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61348"
                           xFract="0.27380428"
                           y3="4.31244"
                           yFract="0.73181232"
                           z3="1.46949"
                           zFract="0.26638805"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.72897"
                           xFract="0.97219459"
                           y3="2.91921"
                           yFract="0.49538402"
                           z3="2.68354"
                           zFract="0.48647012"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45764"
                           xFract="0.24735855"
                           y3="4.22733"
                           yFract="0.71736933"
                           z3="4.04434"
                           zFract="0.73315493"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.85249"
                           xFract="0.48406177"
                           y3="0.00744"
                           yFract="0.00126255"
                           z3="5.31699"
                           zFract="0.96385997"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.43728"
                           xFract="0.75299742"
                           y3="1.3309"
                           yFract="0.22585103"
                           z3="1.34769"
                           zFract="0.24430823"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.80487"
                           xFract="0.47598075"
                           y3="0.14426"
                           yFract="0.02448063"
                           z3="2.94152"
                           zFract="0.53323654"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61514"
                           xFract="0.7831799"
                           y3="1.44392"
                           yFract="0.2450303"
                           z3="4.20143"
                           zFract="0.76163208"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99079"
                           xFract="0.507531"
                           y3="2.96965"
                           yFract="0.50394358"
                           z3="5.4159"
                           zFract="0.9817903"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20062"
                           xFract="0.7128367"
                           y3="4.59696"
                           yFract="0.78009479"
                           z3="1.3223"
                           zFract="0.23970555"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.11252"
                           xFract="0.52818833"
                           y3="2.8231"
                           yFract="0.47907435"
                           z3="2.79617"
                           zFract="0.5068876"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.46635"
                           xFract="0.75793054"
                           y3="4.46901"
                           yFract="0.75838193"
                           z3="4.20302"
                           zFract="0.76192032"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.922">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14324"
                           xFract="0.02430754"
                           y3="5.75484"
                           yFract="0.97658468"
                           z3="0.01829"
                           zFract="0.0033156"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44577"
                           xFract="0.24534424"
                           y3="1.45595"
                           yFract="0.24707176"
                           z3="1.3529"
                           zFract="0.2452527"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07485"
                           xFract="0.01270189"
                           y3="0.07581"
                           yFract="0.0128648"
                           z3="2.80215"
                           zFract="0.50797165"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32499"
                           xFract="0.22484812"
                           y3="1.6297"
                           yFract="0.27655679"
                           z3="4.13993"
                           zFract="0.75048341"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87413"
                           xFract="0.99682795"
                           y3="3.0944"
                           yFract="0.5251134"
                           z3="0.07008"
                           zFract="0.01270405"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61145"
                           xFract="0.2734598"
                           y3="4.30929"
                           yFract="0.73127777"
                           z3="1.47153"
                           zFract="0.26675786"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.72448"
                           xFract="0.97143265"
                           y3="2.92611"
                           yFract="0.49655493"
                           z3="2.67838"
                           zFract="0.48553472"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46647"
                           xFract="0.24885699"
                           y3="4.22726"
                           yFract="0.71735745"
                           z3="4.04464"
                           zFract="0.73320931"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.85779"
                           xFract="0.48496117"
                           y3="0.00985"
                           yFract="0.00167153"
                           z3="5.31664"
                           zFract="0.96379652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44041"
                           xFract="0.75352857"
                           y3="1.32783"
                           yFract="0.22533006"
                           z3="1.34757"
                           zFract="0.24428648"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.81332"
                           xFract="0.4774147"
                           y3="0.13933"
                           yFract="0.02364402"
                           z3="2.93511"
                           zFract="0.53207454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61669"
                           xFract="0.78344293"
                           y3="1.44292"
                           yFract="0.2448606"
                           z3="4.20233"
                           zFract="0.76179524"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98772"
                           xFract="0.50701003"
                           y3="2.96906"
                           yFract="0.50384346"
                           z3="5.41557"
                           zFract="0.98173047"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20365"
                           xFract="0.71335088"
                           y3="4.5986"
                           yFract="0.78037309"
                           z3="1.33181"
                           zFract="0.24142952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.09445"
                           xFract="0.52512189"
                           y3="2.82044"
                           yFract="0.47862295"
                           z3="2.79841"
                           zFract="0.50729367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.46316"
                           xFract="0.7573892"
                           y3="4.46838"
                           yFract="0.75827502"
                           z3="4.20546"
                           zFract="0.76236264"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.923">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.13754"
                           xFract="0.02334026"
                           y3="5.75111"
                           yFract="0.9759517"
                           z3="0.02154"
                           zFract="0.00390476"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44433"
                           xFract="0.24509987"
                           y3="1.44606"
                           yFract="0.24539345"
                           z3="1.34181"
                           zFract="0.24324231"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07407"
                           xFract="0.01256953"
                           y3="0.08153"
                           yFract="0.01383548"
                           z3="2.79557"
                           zFract="0.50677884"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33038"
                           xFract="0.22576279"
                           y3="1.63472"
                           yFract="0.27740867"
                           z3="4.14843"
                           zFract="0.75202428"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87764"
                           xFract="0.99742359"
                           y3="3.10156"
                           yFract="0.52632844"
                           z3="0.07144"
                           zFract="0.01295059"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60927"
                           xFract="0.27308986"
                           y3="4.30654"
                           yFract="0.7308111"
                           z3="1.47363"
                           zFract="0.26713854"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.72015"
                           xFract="0.97069786"
                           y3="2.93387"
                           yFract="0.49787179"
                           z3="2.67263"
                           zFract="0.48449237"/>
                     <atom elementType="Cu"
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                           x3="1.47527"
                           xFract="0.25035033"
                           y3="4.2278"
                           yFract="0.71744909"
                           z3="4.04463"
                           zFract="0.7332075"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86258"
                           xFract="0.48577402"
                           y3="0.01274"
                           yFract="0.00216195"
                           z3="5.31736"
                           zFract="0.96392704"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44323"
                           xFract="0.75400712"
                           y3="1.32475"
                           yFract="0.22480739"
                           z3="1.34686"
                           zFract="0.24415777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.82242"
                           xFract="0.47895895"
                           y3="0.13398"
                           yFract="0.02273613"
                           z3="2.92762"
                           zFract="0.53071676"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61745"
                           xFract="0.7835719"
                           y3="1.44172"
                           yFract="0.24465696"
                           z3="4.20386"
                           zFract="0.76207259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98488"
                           xFract="0.50652808"
                           y3="2.96758"
                           yFract="0.50359231"
                           z3="5.4160"
                           zFract="0.98180842"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.20739"
                           xFract="0.71398555"
                           y3="4.60002"
                           yFract="0.78061407"
                           z3="1.34219"
                           zFract="0.2433112"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.07619"
                           xFract="0.5220232"
                           y3="2.8178"
                           yFract="0.47817495"
                           z3="2.80043"
                           zFract="0.50765985"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45975"
                           xFract="0.75681053"
                           y3="4.46798"
                           yFract="0.75820715"
                           z3="4.20682"
                           zFract="0.76260918"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a13" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a7 a14" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.924">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13195"
                           xFract="0.02239165"
                           y3="5.7474"
                           yFract="0.97532212"
                           z3="0.02496"
                           zFract="0.00452473"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44329"
                           xFract="0.24492339"
                           y3="1.43684"
                           yFract="0.24382883"
                           z3="1.33039"
                           zFract="0.2411721"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07336"
                           xFract="0.01244904"
                           y3="0.08586"
                           yFract="0.01457027"
                           z3="2.78847"
                           zFract="0.50549175"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3360"
                           xFract="0.22671649"
                           y3="1.63981"
                           yFract="0.27827243"
                           z3="4.15737"
                           zFract="0.75364492"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88077"
                           xFract="0.99795474"
                           y3="3.10832"
                           yFract="0.5274756"
                           z3="0.07351"
                           zFract="0.01332584"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60697"
                           xFract="0.27269955"
                           y3="4.30426"
                           yFract="0.73042419"
                           z3="1.47577"
                           zFract="0.26752648"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.71603"
                           xFract="0.9699987"
                           y3="2.9424"
                           yFract="0.49931931"
                           z3="2.66635"
                           zFract="0.48335393"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48396"
                           xFract="0.251825"
                           y3="4.22903"
                           yFract="0.71765781"
                           z3="4.04432"
                           zFract="0.7331513"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.86687"
                           xFract="0.48650203"
                           y3="0.01608"
                           yFract="0.00272874"
                           z3="5.31916"
                           zFract="0.96425334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44572"
                           xFract="0.75442967"
                           y3="1.32175"
                           yFract="0.22429829"
                           z3="1.34555"
                           zFract="0.2439203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83207"
                           xFract="0.48059654"
                           y3="0.12829"
                           yFract="0.02177055"
                           z3="2.91912"
                           zFract="0.52917589"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61745"
                           xFract="0.7835719"
                           y3="1.4404"
                           yFract="0.24443296"
                           z3="4.20598"
                           zFract="0.7624569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98234"
                           xFract="0.50609705"
                           y3="2.96524"
                           yFract="0.50319521"
                           z3="5.41726"
                           zFract="0.98203684"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21179"
                           xFract="0.71473222"
                           y3="4.60119"
                           yFract="0.78081261"
                           z3="1.35338"
                           zFract="0.24533971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.05788"
                           xFract="0.51891603"
                           y3="2.81513"
                           yFract="0.47772185"
                           z3="2.80218"
                           zFract="0.50797709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45614"
                           xFract="0.75619792"
                           y3="4.46776"
                           yFract="0.75816981"
                           z3="4.20705"
                           zFract="0.76265087"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.925">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12649"
                           xFract="0.0214651"
                           y3="5.74371"
                           yFract="0.97469594"
                           z3="0.02848"
                           zFract="0.00516283"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44265"
                           xFract="0.24481478"
                           y3="1.42836"
                           yFract="0.2423898"
                           z3="1.31873"
                           zFract="0.23905839"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07277"
                           xFract="0.01234892"
                           y3="0.08879"
                           yFract="0.01506748"
                           z3="2.78099"
                           zFract="0.50413578"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34172"
                           xFract="0.22768716"
                           y3="1.64482"
                           yFract="0.27912262"
                           z3="4.16663"
                           zFract="0.75532357"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88347"
                           xFract="0.99841293"
                           y3="3.11465"
                           yFract="0.52854979"
                           z3="0.07625"
                           zFract="0.01382254"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60458"
                           xFract="0.27229397"
                           y3="4.30251"
                           yFract="0.73012722"
                           z3="1.47794"
                           zFract="0.26791986"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.71214"
                           xFract="0.96933857"
                           y3="2.95161"
                           yFract="0.50088223"
                           z3="2.65965"
                           zFract="0.48213936"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49243"
                           xFract="0.25326234"
                           y3="4.23103"
                           yFract="0.71799721"
                           z3="4.04372"
                           zFract="0.73304253"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.87063"
                           xFract="0.48714009"
                           y3="0.01983"
                           yFract="0.00336511"
                           z3="5.32199"
                           zFract="0.96476636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44783"
                           xFract="0.75478773"
                           y3="1.31893"
                           yFract="0.22381975"
                           z3="1.34364"
                           zFract="0.24357405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84216"
                           xFract="0.48230879"
                           y3="0.12235"
                           yFract="0.02076255"
                           z3="2.9097"
                           zFract="0.52746824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61672"
                           xFract="0.78344802"
                           y3="1.43901"
                           yFract="0.24419708"
                           z3="4.20863"
                           zFract="0.76293729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98019"
                           xFract="0.5057322"
                           y3="2.96205"
                           yFract="0.50265388"
                           z3="5.41943"
                           zFract="0.98243021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.21679"
                           xFract="0.71558071"
                           y3="4.60203"
                           yFract="0.78095516"
                           z3="1.36529"
                           zFract="0.24749875"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.03972"
                           xFract="0.51583432"
                           y3="2.81237"
                           yFract="0.47725349"
                           z3="2.80359"
                           zFract="0.5082327"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.45231"
                           xFract="0.75554798"
                           y3="4.46771"
                           yFract="0.75816133"
                           z3="4.20614"
                           zFract="0.76248591"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s7s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.926">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12119"
                           xFract="0.0205657"
                           y3="5.73999"
                           yFract="0.97406466"
                           z3="0.03202"
                           zFract="0.00580456"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44242"
                           xFract="0.24477575"
                           y3="1.42067"
                           yFract="0.24108482"
                           z3="1.3069"
                           zFract="0.23691385"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07235"
                           xFract="0.01227765"
                           y3="0.09033"
                           yFract="0.01532882"
                           z3="2.77323"
                           zFract="0.50272906"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34741"
                           xFract="0.22865274"
                           y3="1.64963"
                           yFract="0.27993887"
                           z3="4.17611"
                           zFract="0.75704209"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8857"
                           xFract="0.99879135"
                           y3="3.12052"
                           yFract="0.52954592"
                           z3="0.07961"
                           zFract="0.01443164"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60213"
                           xFract="0.27187821"
                           y3="4.30133"
                           yFract="0.72992698"
                           z3="1.48009"
                           zFract="0.26830961"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70851"
                           xFract="0.96872257"
                           y3="2.96139"
                           yFract="0.50254188"
                           z3="2.65262"
                           zFract="0.48086497"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50061"
                           xFract="0.25465047"
                           y3="4.23389"
                           yFract="0.71848255"
                           z3="4.04286"
                           zFract="0.73288663"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.87387"
                           xFract="0.48768991"
                           y3="0.02393"
                           yFract="0.00406087"
                           z3="5.32583"
                           zFract="0.96546247"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44953"
                           xFract="0.75507622"
                           y3="1.31639"
                           yFract="0.22338871"
                           z3="1.34116"
                           zFract="0.24312448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.8526"
                           xFract="0.48408044"
                           y3="0.11624"
                           yFract="0.01972569"
                           z3="2.89949"
                           zFract="0.52561738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.6153"
                           xFract="0.78320705"
                           y3="1.43764"
                           yFract="0.24396459"
                           z3="4.21177"
                           zFract="0.76350651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97851"
                           xFract="0.50544711"
                           y3="2.95809"
                           yFract="0.50198187"
                           z3="5.42257"
                           zFract="0.98299943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22233"
                           xFract="0.71652084"
                           y3="4.60249"
                           yFract="0.78103322"
                           z3="1.37785"
                           zFract="0.24977562"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.02186"
                           xFract="0.51280351"
                           y3="2.80944"
                           yFract="0.47675627"
                           z3="2.80462"
                           zFract="0.50841941"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.44828"
                           xFract="0.7548641"
                           y3="4.46779"
                           yFract="0.7581749"
                           z3="4.20407"
                           zFract="0.76211066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.927">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11608"
                           xFract="0.01969854"
                           y3="5.73624"
                           yFract="0.9734283"
                           z3="0.03552"
                           zFract="0.00643904"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44258"
                           xFract="0.2448029"
                           y3="1.41383"
                           yFract="0.23992408"
                           z3="1.29502"
                           zFract="0.23476026"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07214"
                           xFract="0.01224201"
                           y3="0.09049"
                           yFract="0.01535597"
                           z3="2.76534"
                           zFract="0.50129876"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35295"
                           xFract="0.22959287"
                           y3="1.6541"
                           yFract="0.28069742"
                           z3="4.18568"
                           zFract="0.75877694"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88742"
                           xFract="0.99908323"
                           y3="3.12591"
                           yFract="0.53046059"
                           z3="0.08353"
                           zFract="0.01514226"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59967"
                           xFract="0.27146076"
                           y3="4.30078"
                           yFract="0.72983364"
                           z3="1.48219"
                           zFract="0.26869029"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70517"
                           xFract="0.96815578"
                           y3="2.9716"
                           yFract="0.50427449"
                           z3="2.64539"
                           zFract="0.47955432"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50839"
                           xFract="0.25597072"
                           y3="4.23766"
                           yFract="0.71912231"
                           z3="4.04179"
                           zFract="0.73269266"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.87661"
                           xFract="0.48815488"
                           y3="0.0283"
                           yFract="0.00480245"
                           z3="5.33062"
                           zFract="0.9663308"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45081"
                           xFract="0.75529343"
                           y3="1.31422"
                           yFract="0.22302047"
                           z3="1.33812"
                           zFract="0.24257339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.86327"
                           xFract="0.48589111"
                           y3="0.11007"
                           yFract="0.01867866"
                           z3="2.8886"
                           zFract="0.52364324"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61326"
                           xFract="0.78286087"
                           y3="1.43634"
                           yFract="0.24374399"
                           z3="4.21529"
                           zFract="0.76414461"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97737"
                           xFract="0.50525365"
                           y3="2.95341"
                           yFract="0.50118769"
                           z3="5.42672"
                           zFract="0.98375174"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.22835"
                           xFract="0.71754242"
                           y3="4.60253"
                           yFract="0.78104001"
                           z3="1.39093"
                           zFract="0.25214675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.00447"
                           xFract="0.50985247"
                           y3="2.8063"
                           yFract="0.47622342"
                           z3="2.80521"
                           zFract="0.50852637"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.44404"
                           xFract="0.75414458"
                           y3="4.46796"
                           yFract="0.75820375"
                           z3="4.20087"
                           zFract="0.76153057"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.928">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11118"
                           xFract="0.01886702"
                           y3="5.73245"
                           yFract="0.97278514"
                           z3="0.03889"
                           zFract="0.00704995"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44313"
                           xFract="0.24489623"
                           y3="1.40792"
                           yFract="0.23892117"
                           z3="1.28319"
                           zFract="0.23261572"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0722"
                           xFract="0.01225219"
                           y3="0.08933"
                           yFract="0.01515912"
                           z3="2.75744"
                           zFract="0.49986666"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35818"
                           xFract="0.23048039"
                           y3="1.65811"
                           yFract="0.2813779"
                           z3="4.19521"
                           zFract="0.76050453"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88859"
                           xFract="0.99928178"
                           y3="3.13077"
                           yFract="0.53128532"
                           z3="0.08792"
                           zFract="0.01593807"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59724"
                           xFract="0.27104839"
                           y3="4.30092"
                           yFract="0.7298574"
                           z3="1.48418"
                           zFract="0.26905104"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70216"
                           xFract="0.96764499"
                           y3="2.98212"
                           yFract="0.50605972"
                           z3="2.63807"
                           zFract="0.47822735"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5157"
                           xFract="0.25721122"
                           y3="4.24237"
                           yFract="0.71992159"
                           z3="4.04055"
                           zFract="0.73246788"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.87885"
                           xFract="0.48853501"
                           y3="0.03287"
                           yFract="0.00557797"
                           z3="5.33629"
                           zFract="0.96735866"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45166"
                           xFract="0.75543767"
                           y3="1.31252"
                           yFract="0.22273198"
                           z3="1.33456"
                           zFract="0.24192804"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.87407"
                           xFract="0.48772385"
                           y3="0.10393"
                           yFract="0.01763671"
                           z3="2.87719"
                           zFract="0.52157485"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.61065"
                           xFract="0.78241796"
                           y3="1.43515"
                           yFract="0.24354204"
                           z3="4.21913"
                           zFract="0.76484073"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97685"
                           xFract="0.50516541"
                           y3="2.9481"
                           yFract="0.50028659"
                           z3="5.43191"
                           zFract="0.98469258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.23477"
                           xFract="0.71863188"
                           y3="4.60209"
                           yFract="0.78096534"
                           z3="1.40439"
                           zFract="0.25458677"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98775"
                           xFract="0.50701512"
                           y3="2.8029"
                           yFract="0.47564645"
                           z3="2.80531"
                           zFract="0.5085445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4396"
                           xFract="0.75339112"
                           y3="4.4682"
                           yFract="0.75824448"
                           z3="4.19657"
                           zFract="0.76075107"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a11 a12" 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="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.929">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="0.10649"
                           xFract="0.01807114"
                           y3="5.72861"
                           yFract="0.9721335"
                           z3="0.04206"
                           zFract="0.00762461"/>
                     <atom elementType="Cu"
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                           x3="1.44402"
                           xFract="0.24504727"
                           y3="1.40296"
                           yFract="0.23807947"
                           z3="1.27155"
                           zFract="0.23050563"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07255"
                           xFract="0.01231159"
                           y3="0.0869"
                           yFract="0.01474675"
                           z3="2.74965"
                           zFract="0.49845449"/>
                     <atom elementType="Cu"
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                           x3="1.36297"
                           xFract="0.23129325"
                           y3="1.66155"
                           yFract="0.28196167"
                           z3="4.20458"
                           zFract="0.76220311"/>
                     <atom elementType="Cu"
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                           x3="5.88919"
                           xFract="0.9993836"
                           y3="3.13511"
                           yFract="0.53202181"
                           z3="0.0927"
                           zFract="0.01680459"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59488"
                           xFract="0.2706479"
                           y3="4.30177"
                           yFract="0.73000165"
                           z3="1.48604"
                           zFract="0.26938822"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69951"
                           xFract="0.96719529"
                           y3="2.99278"
                           yFract="0.5078687"
                           z3="2.63079"
                           zFract="0.47690764"/>
                     <atom elementType="Cu"
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                           xFract="0.25836007"
                           y3="4.24804"
                           yFract="0.72088377"
                           z3="4.03922"
                           zFract="0.73222678"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88064"
                           xFract="0.48883877"
                           y3="0.03754"
                           yFract="0.00637046"
                           z3="5.34276"
                           zFract="0.96853153"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4521"
                           xFract="0.75551234"
                           y3="1.31135"
                           yFract="0.22253344"
                           z3="1.33052"
                           zFract="0.24119567"/>
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                           x3="2.88486"
                           xFract="0.48955489"
                           y3="0.09795"
                           yFract="0.01662192"
                           z3="2.8654"
                           zFract="0.51943757"/>
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                           id="a12"
                           x3="4.60756"
                           xFract="0.78189359"
                           y3="1.43412"
                           yFract="0.24336726"
                           z3="4.22318"
                           zFract="0.76557491"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97701"
                           xFract="0.50519256"
                           y3="2.94227"
                           yFract="0.49929725"
                           z3="5.43816"
                           zFract="0.98582557"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24153"
                           xFract="0.71977904"
                           y3="4.60113"
                           yFract="0.78080243"
                           z3="1.41809"
                           zFract="0.25707029"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97185"
                           xFract="0.50431692"
                           y3="2.7992"
                           yFract="0.47501856"
                           z3="2.80487"
                           zFract="0.50846473"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.43495"
                           xFract="0.75260202"
                           y3="4.46847"
                           yFract="0.7582903"
                           z3="4.19124"
                           zFract="0.75978485"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.930">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10204"
                           xFract="0.01731598"
                           y3="5.7247"
                           yFract="0.97146998"
                           z3="0.04495"
                           zFract="0.0081485"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44523"
                           xFract="0.2452526"
                           y3="1.39902"
                           yFract="0.23741086"
                           z3="1.26022"
                           zFract="0.22845174"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0732"
                           xFract="0.01242189"
                           y3="0.08329"
                           yFract="0.01413414"
                           z3="2.7421"
                           zFract="0.49708583"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3672"
                           xFract="0.23201107"
                           y3="1.6643"
                           yFract="0.28242833"
                           z3="4.21367"
                           zFract="0.76385094"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88919"
                           xFract="0.9993836"
                           y3="3.1389"
                           yFract="0.53266496"
                           z3="0.09774"
                           zFract="0.01771823"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59265"
                           xFract="0.27026948"
                           y3="4.30338"
                           yFract="0.73027486"
                           z3="1.4877"
                           zFract="0.26968914"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69725"
                           xFract="0.96681177"
                           y3="3.00342"
                           yFract="0.50967428"
                           z3="2.62368"
                           zFract="0.47561875"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52864"
                           xFract="0.25940711"
                           y3="4.25466"
                           yFract="0.72200717"
                           z3="4.03787"
                           zFract="0.73198205"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88199"
                           xFract="0.48906786"
                           y3="0.0422"
                           yFract="0.00716125"
                           z3="5.34995"
                           zFract="0.96983493"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45213"
                           xFract="0.75551743"
                           y3="1.3108"
                           yFract="0.2224401"
                           z3="1.32605"
                           zFract="0.24038535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89552"
                           xFract="0.49136387"
                           y3="0.09223"
                           yFract="0.01565124"
                           z3="2.8534"
                           zFract="0.51726222"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60407"
                           xFract="0.78130134"
                           y3="1.4333"
                           yFract="0.2432281"
                           z3="4.22735"
                           zFract="0.76633084"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.9779"
                           xFract="0.50534359"
                           y3="2.93603"
                           yFract="0.49823834"
                           z3="5.44545"
                           zFract="0.9871471"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24854"
                           xFract="0.72096862"
                           y3="4.59961"
                           yFract="0.78054449"
                           z3="1.43186"
                           zFract="0.25956651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95693"
                           xFract="0.50178502"
                           y3="2.79515"
                           yFract="0.47433129"
                           z3="2.80387"
                           zFract="0.50828345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.43011"
                           xFract="0.75178068"
                           y3="4.46875"
                           yFract="0.75833781"
                           z3="4.18493"
                           zFract="0.75864098"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.931">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09781"
                           xFract="0.01659816"
                           y3="5.72073"
                           yFract="0.97079628"
                           z3="0.0475"
                           zFract="0.00861076"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44671"
                           xFract="0.24550375"
                           y3="1.39611"
                           yFract="0.23691704"
                           z3="1.24935"
                           zFract="0.22648123"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07419"
                           xFract="0.01258989"
                           y3="0.07859"
                           yFract="0.01333656"
                           z3="2.73489"
                           zFract="0.49577881"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37074"
                           xFract="0.2326118"
                           y3="1.66629"
                           yFract="0.28276603"
                           z3="4.22237"
                           zFract="0.76542807"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88857"
                           xFract="0.99927839"
                           y3="3.14215"
                           yFract="0.53321648"
                           z3="0.10294"
                           zFract="0.01866089"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5906"
                           xFract="0.26992159"
                           y3="4.30575"
                           yFract="0.73067704"
                           z3="1.48913"
                           zFract="0.26994837"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69542"
                           xFract="0.96650122"
                           y3="3.01388"
                           yFract="0.51144932"
                           z3="2.61688"
                           zFract="0.47438605"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53419"
                           xFract="0.26034893"
                           y3="4.26222"
                           yFract="0.72329009"
                           z3="4.03658"
                           zFract="0.7317482"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88296"
                           xFract="0.48923247"
                           y3="0.04674"
                           yFract="0.00793168"
                           z3="5.35775"
                           zFract="0.97124891"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45179"
                           xFract="0.75545974"
                           y3="1.31092"
                           yFract="0.22246047"
                           z3="1.32122"
                           zFract="0.23950977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90591"
                           xFract="0.49312703"
                           y3="0.0869"
                           yFract="0.01474675"
                           z3="2.84135"
                           zFract="0.5150778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.60025"
                           xFract="0.7806531"
                           y3="1.4327"
                           yFract="0.24312628"
                           z3="4.23153"
                           zFract="0.76708859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97955"
                           xFract="0.50562359"
                           y3="2.9295"
                           yFract="0.49713021"
                           z3="5.45374"
                           zFract="0.9886499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25572"
                           xFract="0.72218705"
                           y3="4.59751"
                           yFract="0.78018812"
                           z3="1.44555"
                           zFract="0.26204822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94311"
                           xFract="0.4994398"
                           y3="2.79075"
                           yFract="0.47358462"
                           z3="2.80228"
                           zFract="0.50799522"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.42505"
                           xFract="0.75092201"
                           y3="4.4690"
                           yFract="0.75838024"
                           z3="4.17775"
                           zFract="0.75733939"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.932">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09379"
                           xFract="0.01591597"
                           y3="5.71669"
                           yFract="0.9701107"
                           z3="0.04964"
                           zFract="0.0089987"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44838"
                           xFract="0.24578715"
                           y3="1.39427"
                           yFract="0.23660479"
                           z3="1.23909"
                           zFract="0.22462131"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07552"
                           xFract="0.01281559"
                           y3="0.07291"
                           yFract="0.01237268"
                           z3="2.72812"
                           zFract="0.49455155"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37349"
                           xFract="0.23307847"
                           y3="1.66746"
                           yFract="0.28296458"
                           z3="4.23059"
                           zFract="0.76691819"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88731"
                           xFract="0.99906457"
                           y3="3.14486"
                           yFract="0.53367636"
                           z3="0.10817"
                           zFract="0.01960898"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58879"
                           xFract="0.26961444"
                           y3="4.30891"
                           yFract="0.73121329"
                           z3="1.49027"
                           zFract="0.27015503"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69409"
                           xFract="0.96627553"
                           y3="3.02399"
                           yFract="0.51316497"
                           z3="2.61052"
                           zFract="0.47323311"/>
                     <atom elementType="Cu"
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                           x3="1.53908"
                           xFract="0.26117875"
                           y3="4.27066"
                           yFract="0.72472234"
                           z3="4.03543"
                           zFract="0.73153973"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.8836"
                           xFract="0.48934107"
                           y3="0.05104"
                           yFract="0.00866138"
                           z3="5.36607"
                           zFract="0.97275715"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45113"
                           xFract="0.75534773"
                           y3="1.31176"
                           yFract="0.22260301"
                           z3="1.31608"
                           zFract="0.238578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91592"
                           xFract="0.49482571"
                           y3="0.08208"
                           yFract="0.01392881"
                           z3="2.82939"
                           zFract="0.5129097"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59619"
                           xFract="0.77996412"
                           y3="1.43235"
                           yFract="0.24306689"
                           z3="4.23563"
                           zFract="0.76783183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98199"
                           xFract="0.50603766"
                           y3="2.92281"
                           yFract="0.49599493"
                           z3="5.46299"
                           zFract="0.99032674"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2630"
                           xFract="0.72342246"
                           y3="4.59481"
                           yFract="0.77972994"
                           z3="1.45895"
                           zFract="0.26447736"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9305"
                           xFract="0.49729991"
                           y3="2.78596"
                           yFract="0.47277176"
                           z3="2.80009"
                           zFract="0.50759822"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.4198"
                           xFract="0.7500311"
                           y3="4.4692"
                           yFract="0.75841418"
                           z3="4.16978"
                           zFract="0.7558946"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s6s7;s2s4s6s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.933">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08998"
                           xFract="0.01526942"
                           y3="5.71259"
                           yFract="0.96941494"
                           z3="0.05132"
                           zFract="0.00930325"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45017"
                           xFract="0.24609091"
                           y3="1.39351"
                           yFract="0.23647582"
                           z3="1.22957"
                           zFract="0.22289553"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07719"
                           xFract="0.01309899"
                           y3="0.06637"
                           yFract="0.01126285"
                           z3="2.72188"
                           zFract="0.49342037"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37538"
                           xFract="0.2333992"
                           y3="1.66777"
                           yFract="0.28301719"
                           z3="4.23821"
                           zFract="0.76829954"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88541"
                           xFract="0.99874214"
                           y3="3.14703"
                           yFract="0.53404461"
                           z3="0.11333"
                           zFract="0.02054438"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58725"
                           xFract="0.26935311"
                           y3="4.31283"
                           yFract="0.7318785"
                           z3="1.49108"
                           zFract="0.27030187"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69329"
                           xFract="0.96613977"
                           y3="3.03358"
                           yFract="0.51479237"
                           z3="2.60475"
                           zFract="0.47218713"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54334"
                           xFract="0.26190167"
                           y3="4.27992"
                           yFract="0.72629374"
                           z3="4.03448"
                           zFract="0.73136751"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88397"
                           xFract="0.48940386"
                           y3="0.05499"
                           yFract="0.00933169"
                           z3="5.3748"
                           zFract="0.97433972"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45021"
                           xFract="0.75519161"
                           y3="1.31334"
                           yFract="0.22287113"
                           z3="1.31072"
                           zFract="0.23760634"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92543"
                           xFract="0.49643954"
                           y3="0.07787"
                           yFract="0.01321438"
                           z3="2.81767"
                           zFract="0.51078511"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59197"
                           xFract="0.779248"
                           y3="1.43226"
                           yFract="0.24305162"
                           z3="4.23953"
                           zFract="0.76853882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98522"
                           xFract="0.50658578"
                           y3="2.9161"
                           yFract="0.49485626"
                           z3="5.47312"
                           zFract="0.9921631"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27028"
                           xFract="0.72465786"
                           y3="4.59149"
                           yFract="0.77916654"
                           z3="1.47191"
                           zFract="0.26682674"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91916"
                           xFract="0.49537553"
                           y3="2.78079"
                           yFract="0.47189442"
                           z3="2.7973"
                           zFract="0.50709245"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.41433"
                           xFract="0.74910285"
                           y3="4.4693"
                           yFract="0.75843115"
                           z3="4.16113"
                           zFract="0.75432653"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a10" 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 a12" order="S"/>
                     <bond atomRefs2="a7 a10" 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="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s7;s2s4s6s8s10s12s13s14;s7s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.934">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08636"
                           xFract="0.01465512"
                           y3="5.70846"
                           yFract="0.96871409"
                           z3="0.05249"
                           zFract="0.00951535"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4520"
                           xFract="0.24640146"
                           y3="1.39381"
                           yFract="0.23652673"
                           z3="1.22093"
                           zFract="0.22132928"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07919"
                           xFract="0.01343838"
                           y3="0.05912"
                           yFract="0.01003254"
                           z3="2.71623"
                           zFract="0.49239614"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37633"
                           xFract="0.23356041"
                           y3="1.66721"
                           yFract="0.28292216"
                           z3="4.24517"
                           zFract="0.76956124"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88288"
                           xFract="0.99831281"
                           y3="3.14867"
                           yFract="0.53432291"
                           z3="0.1183"
                           zFract="0.02144534"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58605"
                           xFract="0.26914947"
                           y3="4.31752"
                           yFract="0.73267439"
                           z3="1.49153"
                           zFract="0.27038344"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69309"
                           xFract="0.96610583"
                           y3="3.04251"
                           yFract="0.51630778"
                           z3="2.59969"
                           zFract="0.47126986"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54697"
                           xFract="0.26251767"
                           y3="4.28992"
                           yFract="0.72799072"
                           z3="4.03381"
                           zFract="0.73124606"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88411"
                           xFract="0.48942762"
                           y3="0.05847"
                           yFract="0.00992224"
                           z3="5.38384"
                           zFract="0.97597848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44912"
                           xFract="0.75500664"
                           y3="1.31568"
                           yFract="0.22326823"
                           z3="1.30521"
                           zFract="0.23660749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.93432"
                           xFract="0.49794815"
                           y3="0.07439"
                           yFract="0.01262383"
                           z3="2.80632"
                           zFract="0.50872759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58767"
                           xFract="0.7785183"
                           y3="1.43242"
                           yFract="0.24307877"
                           z3="4.24315"
                           zFract="0.76919505"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98922"
                           xFract="0.50726457"
                           y3="2.90949"
                           yFract="0.49373455"
                           z3="5.48405"
                           zFract="0.99414448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27748"
                           xFract="0.72587968"
                           y3="4.58756"
                           yFract="0.77849963"
                           z3="1.48424"
                           zFract="0.26906192"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90916"
                           xFract="0.49367855"
                           y3="2.77525"
                           yFract="0.4709543"
                           z3="2.79393"
                           zFract="0.50648154"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40864"
                           xFract="0.74813727"
                           y3="4.46929"
                           yFract="0.75842945"
                           z3="4.15191"
                           zFract="0.75265514"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a10" 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 a12" order="S"/>
                     <bond atomRefs2="a7 a10" 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="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s7;s2s4s6s8s10s12s14;s7s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.935">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08289"
                           xFract="0.01406626"
                           y3="5.70429"
                           yFract="0.96800645"
                           z3="0.05311"
                           zFract="0.00962774"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45377"
                           xFract="0.24670182"
                           y3="1.39517"
                           yFract="0.23675752"
                           z3="1.21331"
                           zFract="0.21994793"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08151"
                           xFract="0.01383208"
                           y3="0.05127"
                           yFract="0.00870042"
                           z3="2.71124"
                           zFract="0.49149156"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37631"
                           xFract="0.23355702"
                           y3="1.66575"
                           yFract="0.2826744"
                           z3="4.25139"
                           zFract="0.7706888"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87971"
                           xFract="0.99777486"
                           y3="3.1498"
                           yFract="0.53451467"
                           z3="0.12297"
                           zFract="0.02229191"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58521"
                           xFract="0.26900692"
                           y3="4.32294"
                           yFract="0.73359415"
                           z3="1.49156"
                           zFract="0.27038888"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69356"
                           xFract="0.96618559"
                           y3="3.0506"
                           yFract="0.51768063"
                           z3="2.59545"
                           zFract="0.47050123"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5500"
                           xFract="0.26303186"
                           y3="4.30056"
                           yFract="0.72979631"
                           z3="4.03347"
                           zFract="0.73118442"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.8841"
                           xFract="0.48942592"
                           y3="0.06136"
                           yFract="0.01041267"
                           z3="5.39309"
                           zFract="0.97765532"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44794"
                           xFract="0.7548064"
                           y3="1.31878"
                           yFract="0.22379429"
                           z3="1.29964"
                           zFract="0.23559777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9425"
                           xFract="0.49933628"
                           y3="0.07174"
                           yFract="0.01217413"
                           z3="2.79544"
                           zFract="0.50675527"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58334"
                           xFract="0.7777835"
                           y3="1.43284"
                           yFract="0.24315004"
                           z3="4.24641"
                           zFract="0.76978602"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99398"
                           xFract="0.50807233"
                           y3="2.90311"
                           yFract="0.49265188"
                           z3="5.49568"
                           zFract="0.99625276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28452"
                           xFract="0.72707436"
                           y3="4.58304"
                           yFract="0.77773259"
                           z3="1.49578"
                           zFract="0.27115388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9005"
                           xFract="0.49220897"
                           y3="2.76936"
                           yFract="0.46995478"
                           z3="2.79001"
                           zFract="0.50577092"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.40274"
                           xFract="0.74713605"
                           y3="4.46914"
                           yFract="0.758404"
                           z3="4.14224"
                           zFract="0.75090217"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" 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 a12" order="S"/>
                     <bond atomRefs2="a7 a10" 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="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s7;s2s4s6s8s10s12s14;s7s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.936">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07955"
                           xFract="0.01349947"
                           y3="5.70012"
                           yFract="0.9672988"
                           z3="0.05316"
                           zFract="0.0096368"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45537"
                           xFract="0.24697334"
                           y3="1.39757"
                           yFract="0.23716479"
                           z3="1.2068"
                           zFract="0.2187678"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08415"
                           xFract="0.01428008"
                           y3="0.04296"
                           yFract="0.00729022"
                           z3="2.70694"
                           zFract="0.49071206"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37528"
                           xFract="0.23338223"
                           y3="1.66343"
                           yFract="0.2822807"
                           z3="4.25681"
                           zFract="0.77167133"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87594"
                           xFract="0.9971351"
                           y3="3.15043"
                           yFract="0.53462158"
                           z3="0.12725"
                           zFract="0.02306778"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5848"
                           xFract="0.26893735"
                           y3="4.32906"
                           yFract="0.7346327"
                           z3="1.49115"
                           zFract="0.27031456"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69477"
                           xFract="0.96639092"
                           y3="3.05774"
                           yFract="0.51889228"
                           z3="2.59217"
                           zFract="0.46990664"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55247"
                           xFract="0.26345101"
                           y3="4.31174"
                           yFract="0.73169353"
                           z3="4.03351"
                           zFract="0.73119167"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88399"
                           xFract="0.48940725"
                           y3="0.06358"
                           yFract="0.0107894"
                           z3="5.40246"
                           zFract="0.9793539"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44676"
                           xFract="0.75460615"
                           y3="1.32262"
                           yFract="0.22444593"
                           z3="1.29409"
                           zFract="0.23459167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94989"
                           xFract="0.50059035"
                           y3="0.07003"
                           yFract="0.01188395"
                           z3="2.78515"
                           zFract="0.50488991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57905"
                           xFract="0.7770555"
                           y3="1.4335"
                           yFract="0.24326204"
                           z3="4.24922"
                           zFract="0.77029542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99945"
                           xFract="0.50900058"
                           y3="2.89709"
                           yFract="0.4916303"
                           z3="5.50791"
                           zFract="0.9984698"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29131"
                           xFract="0.7282266"
                           y3="4.57793"
                           yFract="0.77686544"
                           z3="1.50637"
                           zFract="0.27307363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8932"
                           xFract="0.49097017"
                           y3="2.76314"
                           yFract="0.46889925"
                           z3="2.78558"
                           zFract="0.50496786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39662"
                           xFract="0.7460975"
                           y3="4.46883"
                           yFract="0.75835139"
                           z3="4.13223"
                           zFract="0.74908756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" 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 a12" order="S"/>
                     <bond atomRefs2="a7 a10" 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="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s4s9s10;s7s9s11;s4s8s12;s5s7;s2s4s6s8s10s12s14;s7s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.937">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07632"
                           xFract="0.01295135"
                           y3="5.69596"
                           yFract="0.96659286"
                           z3="0.05261"
                           zFract="0.0095371"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4567"
                           xFract="0.24719904"
                           y3="1.40098"
                           yFract="0.23774346"
                           z3="1.20153"
                           zFract="0.21781246"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08706"
                           xFract="0.01477391"
                           y3="0.03431"
                           yFract="0.00582234"
                           z3="2.70337"
                           zFract="0.49006489"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37326"
                           xFract="0.23303944"
                           y3="1.66026"
                           yFract="0.28174276"
                           z3="4.26139"
                           zFract="0.77250159"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87157"
                           xFract="0.99639352"
                           y3="3.1506"
                           yFract="0.53465043"
                           z3="0.13104"
                           zFract="0.02375483"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58483"
                           xFract="0.26894244"
                           y3="4.33583"
                           yFract="0.73578156"
                           z3="1.49027"
                           zFract="0.27015503"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.6968"
                           xFract="0.96673541"
                           y3="3.06377"
                           yFract="0.51991556"
                           z3="2.58994"
                           zFract="0.46950238"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55445"
                           xFract="0.26378701"
                           y3="4.32334"
                           yFract="0.73366203"
                           z3="4.03397"
                           zFract="0.73127506"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88383"
                           xFract="0.4893801"
                           y3="0.06504"
                           yFract="0.01103716"
                           z3="5.41188"
                           zFract="0.98106155"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44567"
                           xFract="0.75442118"
                           y3="1.32717"
                           yFract="0.22521806"
                           z3="1.28864"
                           zFract="0.23360369"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95641"
                           xFract="0.50169678"
                           y3="0.06935"
                           yFract="0.01176855"
                           z3="2.77552"
                           zFract="0.50314419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57484"
                           xFract="0.77634107"
                           y3="1.43439"
                           yFract="0.24341307"
                           z3="4.2515"
                           zFract="0.77070874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00559"
                           xFract="0.51004253"
                           y3="2.89154"
                           yFract="0.49068847"
                           z3="0.00428"
                           zFract="0.00077588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29776"
                           xFract="0.72932116"
                           y3="4.57227"
                           yFract="0.77590495"
                           z3="1.51585"
                           zFract="0.27479215"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88723"
                           xFract="0.48995708"
                           y3="2.75661"
                           yFract="0.46779113"
                           z3="2.78069"
                           zFract="0.5040814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.39026"
                           xFract="0.74501822"
                           y3="4.46834"
                           yFract="0.75826824"
                           z3="4.12198"
                           zFract="0.74722945"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s4s6;s4;s5s7;s2s9s10;s7s9s11;s2s6s10;s5s7s13;s2s4s6s8s10s11s12s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.938">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="0.07315"
                           xFract="0.01241341"
                           y3="5.69185"
                           yFract="0.9658954"
                           z3="0.05145"
                           zFract="0.00932682"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45766"
                           xFract="0.24736195"
                           y3="1.40536"
                           yFract="0.23848674"
                           z3="1.19755"
                           zFract="0.21709097"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09023"
                           xFract="0.01531185"
                           y3="0.02546"
                           yFract="0.00432051"
                           z3="2.70055"
                           zFract="0.48955368"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37025"
                           xFract="0.23252865"
                           y3="1.65628"
                           yFract="0.28106736"
                           z3="4.26509"
                           zFract="0.77317232"/>
                     <atom elementType="Cu"
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                           x3="5.86664"
                           xFract="0.99555691"
                           y3="3.15031"
                           yFract="0.53460122"
                           z3="0.13425"
                           zFract="0.02433674"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58535"
                           xFract="0.26903068"
                           y3="4.34321"
                           yFract="0.73703393"
                           z3="1.48888"
                           zFract="0.26990305"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69974"
                           xFract="0.96723432"
                           y3="3.06858"
                           yFract="0.5207318"
                           z3="2.58887"
                           zFract="0.46930841"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5560"
                           xFract="0.26405004"
                           y3="4.33526"
                           yFract="0.73568483"
                           z3="4.03488"
                           zFract="0.73144002"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88368"
                           xFract="0.48935465"
                           y3="0.06568"
                           yFract="0.01114576"
                           z3="5.42127"
                           zFract="0.98276377"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.4448"
                           xFract="0.75427355"
                           y3="1.33238"
                           yFract="0.22610218"
                           z3="1.28339"
                           zFract="0.23265198"/>
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                           id="a11"
                           x3="2.9620"
                           xFract="0.50264539"
                           y3="0.06978"
                           yFract="0.01184152"
                           z3="2.76663"
                           zFract="0.50153261"/>
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                           id="a12"
                           x3="4.57076"
                           xFract="0.7756487"
                           y3="1.43549"
                           yFract="0.24359974"
                           z3="4.2532"
                           zFract="0.77101691"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.01232"
                           xFract="0.5111846"
                           y3="2.88656"
                           yFract="0.48984338"
                           z3="0.01737"
                           zFract="0.00314882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30379"
                           xFract="0.73034444"
                           y3="4.56609"
                           yFract="0.77485621"
                           z3="1.52411"
                           zFract="0.27628952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88256"
                           xFract="0.48916459"
                           y3="2.74983"
                           yFract="0.46664057"
                           z3="2.77539"
                           zFract="0.50312062"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.38367"
                           xFract="0.74389991"
                           y3="4.46764"
                           yFract="0.75814945"
                           z3="4.11158"
                           zFract="0.74534414"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s6;s4;s5s7;s2s9s10;s7s9s11;s2s6s10;s5s7s13;s2s4s6s8s10s11s12s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.939">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07001"
                           xFract="0.01188056"
                           y3="5.68783"
                           yFract="0.96521322"
                           z3="0.04969"
                           zFract="0.00900777"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45813"
                           xFract="0.2474417"
                           y3="1.41068"
                           yFract="0.23938954"
                           z3="1.19495"
                           zFract="0.21661964"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09361"
                           xFract="0.01588543"
                           y3="0.01652"
                           yFract="0.00280341"
                           z3="2.69849"
                           zFract="0.48918025"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36629"
                           xFract="0.23185664"
                           y3="1.65154"
                           yFract="0.28026299"
                           z3="4.26789"
                           zFract="0.7736799"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86117"
                           xFract="0.99462866"
                           y3="3.1496"
                           yFract="0.53448073"
                           z3="0.13681"
                           zFract="0.02480081"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58637"
                           xFract="0.26920377"
                           y3="4.35112"
                           yFract="0.73837624"
                           z3="1.48696"
                           zFract="0.269555"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70367"
                           xFract="0.96790123"
                           y3="3.07207"
                           yFract="0.52132405"
                           z3="2.58903"
                           zFract="0.46933742"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55719"
                           xFract="0.26425199"
                           y3="4.34739"
                           yFract="0.73774327"
                           z3="4.03626"
                           zFract="0.73169019"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88358"
                           xFract="0.48933768"
                           y3="0.06543"
                           yFract="0.01110334"
                           z3="5.43058"
                           zFract="0.98445148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44425"
                           xFract="0.75418021"
                           y3="1.33819"
                           yFract="0.22708813"
                           z3="1.27841"
                           zFract="0.23174921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96662"
                           xFract="0.5034294"
                           y3="0.07137"
                           yFract="0.01211134"
                           z3="2.7585"
                           zFract="0.50005881"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56684"
                           xFract="0.77498349"
                           y3="1.43678"
                           yFract="0.24381865"
                           z3="4.25425"
                           zFract="0.77120725"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.01958"
                           xFract="0.5124166"
                           y3="2.88225"
                           yFract="0.48911198"
                           z3="0.03072"
                           zFract="0.0055689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30931"
                           xFract="0.73128117"
                           y3="4.55944"
                           yFract="0.77372772"
                           z3="1.53102"
                           zFract="0.27754216"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87914"
                           xFract="0.48858422"
                           y3="2.74283"
                           yFract="0.46545269"
                           z3="2.76975"
                           zFract="0.50209821"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.37681"
                           xFract="0.74273578"
                           y3="4.46672"
                           yFract="0.75799333"
                           z3="4.10115"
                           zFract="0.7434534"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s6;s4;s5s7;s2s9s10;s7s9s11;s2s6s10;s5s7s13;s2s4s6s8s10s11s12s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.940">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06688"
                           xFract="0.0113494"
                           y3="5.68393"
                           yFract="0.96455139"
                           z3="0.04732"
                           zFract="0.00857813"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45801"
                           xFract="0.24742134"
                           y3="1.41688"
                           yFract="0.24044166"
                           z3="1.19377"
                           zFract="0.21640573"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09717"
                           xFract="0.01648955"
                           y3="0.0076"
                           yFract="0.0012897"
                           z3="2.6972"
                           zFract="0.4889464"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36143"
                           xFract="0.23103191"
                           y3="1.64607"
                           yFract="0.27933474"
                           z3="4.26978"
                           zFract="0.77402252"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8552"
                           xFract="0.99361557"
                           y3="3.1485"
                           yFract="0.53429407"
                           z3="0.13864"
                           zFract="0.02513256"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58793"
                           xFract="0.2694685"
                           y3="4.3595"
                           yFract="0.73979831"
                           z3="1.48449"
                           zFract="0.26910724"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7087"
                           xFract="0.96875481"
                           y3="3.07414"
                           yFract="0.52167532"
                           z3="2.59051"
                           zFract="0.46960571"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55809"
                           xFract="0.26440471"
                           y3="4.3596"
                           yFract="0.73981528"
                           z3="4.03812"
                           zFract="0.73202737"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88359"
                           xFract="0.48933938"
                           y3="0.06426"
                           yFract="0.01090479"
                           z3="5.43976"
                           zFract="0.98611562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44413"
                           xFract="0.75415985"
                           y3="1.34452"
                           yFract="0.22816232"
                           z3="1.2738"
                           zFract="0.23091351"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97024"
                           xFract="0.5040437"
                           y3="0.0742"
                           yFract="0.01259159"
                           z3="2.75119"
                           zFract="0.49873366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56311"
                           xFract="0.77435051"
                           y3="1.43823"
                           yFract="0.24406471"
                           z3="4.25459"
                           zFract="0.77126889"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02727"
                           xFract="0.51372158"
                           y3="2.8787"
                           yFract="0.48850955"
                           z3="0.04419"
                           zFract="0.00801073"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31425"
                           xFract="0.73211948"
                           y3="4.55236"
                           yFract="0.77252626"
                           z3="1.5365"
                           zFract="0.27853557"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87692"
                           xFract="0.48820749"
                           y3="2.73568"
                           yFract="0.46423935"
                           z3="2.76384"
                           zFract="0.50102685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36969"
                           xFract="0.74152753"
                           y3="4.46557"
                           yFract="0.75779817"
                           z3="4.09076"
                           zFract="0.74156991"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;s5;s6;s4;s5s7;s2s9s10;s7s9s11;s2s6s10;s5s7s13;s2s4s6s8s10s11s12s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.941">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0637"
                           xFract="0.01080976"
                           y3="5.6802"
                           yFract="0.96391842"
                           z3="0.04436"
                           zFract="0.00804155"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45721"
                           xFract="0.24728558"
                           y3="1.42391"
                           yFract="0.24163464"
                           z3="1.19402"
                           zFract="0.21645105"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10086"
                           xFract="0.01711574"
                           y3="5.89162"
                           yFract="0.99979597"
                           z3="2.69667"
                           zFract="0.48885032"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35571"
                           xFract="0.23006124"
                           y3="1.63994"
                           yFract="0.27829449"
                           z3="4.27075"
                           zFract="0.77419836"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84878"
                           xFract="0.99252611"
                           y3="3.14704"
                           yFract="0.53404631"
                           z3="0.13969"
                           zFract="0.0253229"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59003"
                           xFract="0.26982487"
                           y3="4.36825"
                           yFract="0.74128317"
                           z3="1.48145"
                           zFract="0.26855615"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.71489"
                           xFract="0.96980524"
                           y3="3.07472"
                           yFract="0.52177375"
                           z3="2.59337"
                           zFract="0.47012417"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55876"
                           xFract="0.26451841"
                           y3="4.3718"
                           yFract="0.74188559"
                           z3="4.04047"
                           zFract="0.73245338"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88373"
                           xFract="0.48936313"
                           y3="0.06216"
                           yFract="0.01054843"
                           z3="5.44877"
                           zFract="0.98774895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44455"
                           xFract="0.75423112"
                           y3="1.3513"
                           yFract="0.22931287"
                           z3="1.26963"
                           zFract="0.23015758"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97284"
                           xFract="0.50448492"
                           y3="0.07829"
                           yFract="0.01328565"
                           z3="2.7447"
                           zFract="0.49755716"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55957"
                           xFract="0.77374978"
                           y3="1.43983"
                           yFract="0.24433623"
                           z3="4.25418"
                           zFract="0.77119456"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03531"
                           xFract="0.51508595"
                           y3="2.8760"
                           yFract="0.48805137"
                           z3="0.05766"
                           zFract="0.01045256"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31853"
                           xFract="0.73284578"
                           y3="4.54493"
                           yFract="0.7712654"
                           z3="1.54048"
                           zFract="0.27925706"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87582"
                           xFract="0.48802082"
                           y3="2.72844"
                           yFract="0.46301073"
                           z3="2.75773"
                           zFract="0.49991923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.36228"
                           xFract="0.74027007"
                           y3="4.46416"
                           yFract="0.7575589"
                           z3="4.08053"
                           zFract="0.73971542"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s3;s5;s3s6;s4;s5s7;s2s10;s7s9s11;s2s6s10;s5s7s13;s2s4s6s8s10s11s12s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.942">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06044"
                           xFract="0.01025655"
                           y3="5.67668"
                           yFract="0.96332108"
                           z3="0.04082"
                           zFract="0.00739982"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45563"
                           xFract="0.24701746"
                           y3="1.43171"
                           yFract="0.24295828"
                           z3="1.19572"
                           zFract="0.21675923"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1046"
                           xFract="0.01775041"
                           y3="5.88305"
                           yFract="0.99834165"
                           z3="2.69689"
                           zFract="0.4888902"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34922"
                           xFract="0.2289599"
                           y3="1.63318"
                           yFract="0.27714733"
                           z3="4.27081"
                           zFract="0.77420924"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84196"
                           xFract="0.99136877"
                           y3="3.14526"
                           yFract="0.53374424"
                           z3="0.1399"
                           zFract="0.02536097"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59267"
                           xFract="0.27027287"
                           y3="4.37728"
                           yFract="0.74281554"
                           z3="1.47784"
                           zFract="0.26790173"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.72233"
                           xFract="0.9710678"
                           y3="3.07378"
                           yFract="0.52161423"
                           z3="2.59763"
                           zFract="0.47089642"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5593"
                           xFract="0.26461005"
                           y3="4.38384"
                           yFract="0.74392876"
                           z3="4.0433"
                           zFract="0.7329664"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88405"
                           xFract="0.48941744"
                           y3="0.05914"
                           yFract="0.01003594"
                           z3="5.45756"
                           zFract="0.98934239"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44564"
                           xFract="0.75441609"
                           y3="1.35841"
                           yFract="0.23051942"
                           z3="1.26601"
                           zFract="0.22950134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97442"
                           xFract="0.50475304"
                           y3="0.08367"
                           yFract="0.01419863"
                           z3="2.73906"
                           zFract="0.49653475"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55625"
                           xFract="0.77318639"
                           y3="1.44154"
                           yFract="0.24462641"
                           z3="4.2530"
                           zFract="0.77098066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.04359"
                           xFract="0.51649105"
                           y3="2.87421"
                           yFract="0.48774761"
                           z3="0.07097"
                           zFract="0.01286539"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3221"
                           xFract="0.73345161"
                           y3="4.53718"
                           yFract="0.76995025"
                           z3="1.54292"
                           zFract="0.27969938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87581"
                           xFract="0.48801913"
                           y3="2.72118"
                           yFract="0.46177873"
                           z3="2.75151"
                           zFract="0.49879167"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.35458"
                           xFract="0.7389634"
                           y3="4.46249"
                           yFract="0.7572755"
                           z3="4.07051"
                           zFract="0.737899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s3;s5;s3s6;s4;s5s7;s2s10;s7s9s11;s2s6s10;s5s7s13;s2s4s6s8s10s11s12s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.943">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05707"
                           xFract="0.00968466"
                           y3="5.67343"
                           yFract="0.96276957"
                           z3="0.03672"
                           zFract="0.00665657"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4532"
                           xFract="0.24660509"
                           y3="1.4402"
                           yFract="0.24439902"
                           z3="1.19883"
                           zFract="0.217323"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10834"
                           xFract="0.01838508"
                           y3="5.87477"
                           yFract="0.99693656"
                           z3="2.69785"
                           zFract="0.48906423"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34204"
                           xFract="0.22774147"
                           y3="1.62585"
                           yFract="0.27590345"
                           z3="4.26998"
                           zFract="0.77405878"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83479"
                           xFract="0.99015203"
                           y3="3.14319"
                           yFract="0.53339297"
                           z3="0.13924"
                           zFract="0.02524132"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59584"
                           xFract="0.27081081"
                           y3="4.38649"
                           yFract="0.74437846"
                           z3="1.47364"
                           zFract="0.26714036"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73107"
                           xFract="0.97255096"
                           y3="3.07129"
                           yFract="0.52119168"
                           z3="2.60333"
                           zFract="0.47192971"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55976"
                           xFract="0.26468811"
                           y3="4.39561"
                           yFract="0.7459261"
                           z3="4.0466"
                           zFract="0.73356462"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88458"
                           xFract="0.48950738"
                           y3="0.05521"
                           yFract="0.00936903"
                           z3="5.46612"
                           zFract="0.99089414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.44748"
                           xFract="0.75472834"
                           y3="1.36575"
                           yFract="0.23176501"
                           z3="1.26301"
                           zFract="0.22895751"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97499"
                           xFract="0.50484977"
                           y3="0.09035"
                           yFract="0.01533221"
                           z3="2.73425"
                           zFract="0.49566279"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55314"
                           xFract="0.77265862"
                           y3="1.44333"
                           yFract="0.24493017"
                           z3="4.25101"
                           zFract="0.77061991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0520"
                           xFract="0.51791821"
                           y3="2.87341"
                           yFract="0.48761185"
                           z3="0.08398"
                           zFract="0.01522383"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32491"
                           xFract="0.73392846"
                           y3="4.52918"
                           yFract="0.76859266"
                           z3="1.54381"
                           zFract="0.27986072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8768"
                           xFract="0.48818713"
                           y3="2.71399"
                           yFract="0.4605586"
                           z3="2.74527"
                           zFract="0.49766049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.34658"
                           xFract="0.73760581"
                           y3="4.46054"
                           yFract="0.75694459"
                           z3="4.06081"
                           zFract="0.7361406"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s3;s5;s3s6;s4;s5s7;s2s10;s7s9s11;s2s6s10;s5s7s13;s2s4s6s8s10s11s12s13s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.944">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05354"
                           xFract="0.00908563"
                           y3="5.6705"
                           yFract="0.96227235"
                           z3="0.03211"
                           zFract="0.00582088"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44984"
                           xFract="0.24603491"
                           y3="1.44931"
                           yFract="0.24594497"
                           z3="1.2033"
                           zFract="0.21813332"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11199"
                           xFract="0.01900448"
                           y3="5.86689"
                           yFract="0.99559934"
                           z3="2.69952"
                           zFract="0.48936696"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33426"
                           xFract="0.22642122"
                           y3="1.6180"
                           yFract="0.27457132"
                           z3="4.26829"
                           zFract="0.77375241"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82734"
                           xFract="0.98888778"
                           y3="3.14087"
                           yFract="0.53299927"
                           z3="0.13766"
                           zFract="0.0249549"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59951"
                           xFract="0.2714336"
                           y3="4.39576"
                           yFract="0.74595156"
                           z3="1.46889"
                           zFract="0.26627928"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74114"
                           xFract="0.97425982"
                           y3="3.06726"
                           yFract="0.5205078"
                           z3="2.61045"
                           zFract="0.47322042"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56023"
                           xFract="0.26476787"
                           y3="4.40696"
                           yFract="0.74785218"
                           z3="4.05034"
                           zFract="0.7342426"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88535"
                           xFract="0.48963804"
                           y3="0.05046"
                           yFract="0.00856296"
                           z3="5.47441"
                           zFract="0.99239695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45019"
                           xFract="0.75518822"
                           y3="1.37317"
                           yFract="0.23302416"
                           z3="1.26072"
                           zFract="0.22854238"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97457"
                           xFract="0.5047785"
                           y3="0.0983"
                           yFract="0.01668131"
                           z3="2.73028"
                           zFract="0.49494311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55024"
                           xFract="0.7721665"
                           y3="1.44519"
                           yFract="0.24524581"
                           z3="4.24821"
                           zFract="0.77011233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06041"
                           xFract="0.51934537"
                           y3="2.87364"
                           yFract="0.48765088"
                           z3="0.09652"
                           zFract="0.01749707"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32693"
                           xFract="0.73427125"
                           y3="4.5210"
                           yFract="0.76720453"
                           z3="1.54316"
                           zFract="0.27974289"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87873"
                           xFract="0.48851464"
                           y3="2.70697"
                           yFract="0.45936732"
                           z3="2.73912"
                           zFract="0.49654562"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.33829"
                           xFract="0.73619902"
                           y3="4.4583"
                           yFract="0.75656447"
                           z3="4.05146"
                           zFract="0.73444563"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s3;s5;s3s6;s4;s5s7;s2s10;s7s9s11;s2s6s10;s5s7s13;s2s4s6s8s10s11s12s13s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.945">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04982"
                           xFract="0.00845435"
                           y3="5.66794"
                           yFract="0.96183792"
                           z3="0.02702"
                           zFract="0.00489817"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44551"
                           xFract="0.24530012"
                           y3="1.45894"
                           yFract="0.24757916"
                           z3="1.20906"
                           zFract="0.21917749"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11546"
                           xFract="0.01959333"
                           y3="5.85946"
                           yFract="0.99433848"
                           z3="2.70186"
                           zFract="0.48979116"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32601"
                           xFract="0.22502121"
                           y3="1.6097"
                           yFract="0.27316283"
                           z3="4.2658"
                           zFract="0.77330103"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81971"
                           xFract="0.98759299"
                           y3="3.13837"
                           yFract="0.53257502"
                           z3="0.13515"
                           zFract="0.02449989"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60365"
                           xFract="0.27213615"
                           y3="4.40497"
                           yFract="0.74751448"
                           z3="1.4636"
                           zFract="0.26532031"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75255"
                           xFract="0.97619607"
                           y3="3.06177"
                           yFract="0.51957616"
                           z3="2.61896"
                           zFract="0.47476311"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56078"
                           xFract="0.2648612"
                           y3="4.41775"
                           yFract="0.74968322"
                           z3="4.05451"
                           zFract="0.73499854"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88638"
                           xFract="0.48981283"
                           y3="0.04496"
                           yFract="0.00762962"
                           z3="5.48241"
                           zFract="0.99384718"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45386"
                           xFract="0.75581101"
                           y3="1.38053"
                           yFract="0.23427314"
                           z3="1.25921"
                           zFract="0.22826865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.97319"
                           xFract="0.50454431"
                           y3="0.10747"
                           yFract="0.01823744"
                           z3="2.72714"
                           zFract="0.4943739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54756"
                           xFract="0.77171171"
                           y3="1.44706"
                           yFract="0.24556315"
                           z3="4.24458"
                           zFract="0.76945428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06867"
                           xFract="0.52074708"
                           y3="2.87493"
                           yFract="0.48786979"
                           z3="0.10842"
                           zFract="0.0196543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32816"
                           xFract="0.73447997"
                           y3="4.51271"
                           yFract="0.76579774"
                           z3="1.54105"
                           zFract="0.27936039"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88154"
                           xFract="0.48899149"
                           y3="2.70024"
                           yFract="0.45822525"
                           z3="2.73314"
                           zFract="0.49546157"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32972"
                           xFract="0.7347447"
                           y3="4.45578"
                           yFract="0.75613683"
                           z3="4.04256"
                           zFract="0.73283225"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" 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 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s1s3;s5;s3s6;s4;s5s7;s2s10;s7s9s11;s2s6s10;s5s7s13;s2s4s6s8s10s11s12s13s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.946">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04589"
                           xFract="0.00778744"
                           y3="5.66581"
                           yFract="0.96147647"
                           z3="0.02152"
                           zFract="0.00390113"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44018"
                           xFract="0.24439563"
                           y3="1.46897"
                           yFract="0.24928123"
                           z3="1.21598"
                           zFract="0.22043194"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11867"
                           xFract="0.02013806"
                           y3="5.85254"
                           yFract="0.99316417"
                           z3="2.70481"
                           zFract="0.49032593"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3174"
                           xFract="0.22356011"
                           y3="1.60099"
                           yFract="0.27168476"
                           z3="4.26256"
                           zFract="0.77271368"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81199"
                           xFract="0.98628292"
                           y3="3.13574"
                           yFract="0.53212872"
                           z3="0.1317"
                           zFract="0.02387448"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60819"
                           xFract="0.27290658"
                           y3="4.41398"
                           yFract="0.74904345"
                           z3="1.45781"
                           zFract="0.26427071"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76525"
                           xFract="0.97835123"
                           y3="3.0549"
                           yFract="0.51841033"
                           z3="2.62877"
                           zFract="0.47654146"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56149"
                           xFract="0.26498169"
                           y3="4.42785"
                           yFract="0.75139717"
                           z3="4.05906"
                           zFract="0.73582336"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.8877"
                           xFract="0.49003683"
                           y3="0.03886"
                           yFract="0.00659446"
                           z3="5.49007"
                           zFract="0.99523578"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.45854"
                           xFract="0.7566052"
                           y3="1.38768"
                           yFract="0.23548648"
                           z3="1.25854"
                           zFract="0.22814719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9709"
                           xFract="0.50415571"
                           y3="0.11778"
                           yFract="0.01998703"
                           z3="2.72481"
                           zFract="0.49395152"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54508"
                           xFract="0.77129086"
                           y3="1.44891"
                           yFract="0.24587709"
                           z3="4.24016"
                           zFract="0.76865303"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07664"
                           xFract="0.52209957"
                           y3="2.8773"
                           yFract="0.48827198"
                           z3="0.11949"
                           zFract="0.02166106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32861"
                           xFract="0.73455634"
                           y3="4.50439"
                           yFract="0.76438585"
                           z3="1.53756"
                           zFract="0.27872773"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88516"
                           xFract="0.4896058"
                           y3="2.69389"
                           yFract="0.45714767"
                           z3="2.72747"
                           zFract="0.49443372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.32089"
                           xFract="0.73324627"
                           y3="4.45297"
                           yFract="0.75565998"
                           z3="4.03415"
                           zFract="0.73130769"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" 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 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s3;s5;s3s6;s4;s5s7;s2s10;s7s9s11;s2s6s10;s5s7s13;s2s4s6s8s10s11s12s13s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.947">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04171"
                           xFract="0.0070781"
                           y3="5.66413"
                           yFract="0.96119137"
                           z3="0.01567"
                           zFract="0.00284065"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43385"
                           xFract="0.24332144"
                           y3="1.47927"
                           yFract="0.25102912"
                           z3="1.22391"
                           zFract="0.22186949"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1215"
                           xFract="0.0206183"
                           y3="5.84619"
                           yFract="0.99208659"
                           z3="2.70831"
                           zFract="0.49096041"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30859"
                           xFract="0.22206507"
                           y3="1.59196"
                           yFract="0.27015238"
                           z3="4.25865"
                           zFract="0.77200488"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80431"
                           xFract="0.98497964"
                           y3="3.13303"
                           yFract="0.53166884"
                           z3="0.12732"
                           zFract="0.02308047"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61307"
                           xFract="0.27373471"
                           y3="4.42267"
                           yFract="0.75051813"
                           z3="1.45159"
                           zFract="0.26314315"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77915"
                           xFract="0.98071004"
                           y3="3.0468"
                           yFract="0.51703578"
                           z3="2.63978"
                           zFract="0.47853734"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56242"
                           xFract="0.26513951"
                           y3="4.43712"
                           yFract="0.75297027"
                           z3="4.06396"
                           zFract="0.73671163"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.88932"
                           xFract="0.49031174"
                           y3="0.03231"
                           yFract="0.00548294"
                           z3="5.49737"
                           zFract="0.99655912"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.46428"
                           xFract="0.75757926"
                           y3="1.39447"
                           yFract="0.23663873"
                           z3="1.25877"
                           zFract="0.22818888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96778"
                           xFract="0.50362625"
                           y3="0.12911"
                           yFract="0.02190971"
                           z3="2.72327"
                           zFract="0.49367235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54279"
                           xFract="0.77090225"
                           y3="1.45071"
                           yFract="0.24618255"
                           z3="4.23498"
                           zFract="0.767714"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.08417"
                           xFract="0.52337739"
                           y3="2.88071"
                           yFract="0.48885065"
                           z3="0.12956"
                           zFract="0.02348654"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32833"
                           xFract="0.73450882"
                           y3="4.49613"
                           yFract="0.76298414"
                           z3="1.53284"
                           zFract="0.27787209"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88949"
                           xFract="0.49034059"
                           y3="2.68807"
                           yFract="0.45616003"
                           z3="2.72221"
                           zFract="0.49348019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.31183"
                           xFract="0.73170881"
                           y3="4.44989"
                           yFract="0.75513731"
                           z3="4.02627"
                           zFract="0.72987921"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" 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 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
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                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s3;s5;s3s6;s4;s5s7;s2s10;s7s9s11;s2s6s10;s5s7s13;s2s4s6s8s10s11s12s13s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.948">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03728"
                           xFract="0.00632634"
                           y3="5.66295"
                           yFract="0.96099113"
                           z3="0.00955"
                           zFract="0.00173122"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42654"
                           xFract="0.24208095"
                           y3="1.48972"
                           yFract="0.25280246"
                           z3="1.23268"
                           zFract="0.22345931"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12387"
                           xFract="0.02102049"
                           y3="5.84044"
                           yFract="0.99111082"
                           z3="2.71229"
                           zFract="0.4916819"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29972"
                           xFract="0.22055985"
                           y3="1.58267"
                           yFract="0.26857589"
                           z3="4.25419"
                           zFract="0.77119638"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79676"
                           xFract="0.98369842"
                           y3="3.13032"
                           yFract="0.53120896"
                           z3="0.12203"
                           zFract="0.02212151"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61818"
                           xFract="0.27460186"
                           y3="4.43089"
                           yFract="0.75191305"
                           z3="1.44502"
                           zFract="0.26195214"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.79414"
                           xFract="0.98325381"
                           y3="3.03765"
                           yFract="0.51548304"
                           z3="2.65184"
                           zFract="0.48072357"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56362"
                           xFract="0.26534314"
                           y3="4.44541"
                           yFract="0.75437706"
                           z3="4.06913"
                           zFract="0.73764884"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.89125"
                           xFract="0.49063926"
                           y3="0.0255"
                           yFract="0.0043273"
                           z3="5.50427"
                           zFract="0.99780994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47112"
                           xFract="0.75874"
                           y3="1.40074"
                           yFract="0.23770274"
                           z3="1.25991"
                           zFract="0.22839554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.96389"
                           xFract="0.50296612"
                           y3="0.14131"
                           yFract="0.02398002"
                           z3="2.72248"
                           zFract="0.49352914"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54066"
                           xFract="0.77054079"
                           y3="1.45242"
                           yFract="0.24647273"
                           z3="4.22911"
                           zFract="0.76664989"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0911"
                           xFract="0.5245534"
                           y3="2.88511"
                           yFract="0.48959732"
                           z3="0.13845"
                           zFract="0.02509811"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32738"
                           xFract="0.73434761"
                           y3="4.48802"
                           yFract="0.76160789"
                           z3="1.52708"
                           zFract="0.27682792"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89446"
                           xFract="0.49118399"
                           y3="2.68288"
                           yFract="0.4552793"
                           z3="2.71747"
                           zFract="0.49262093"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.3026"
                           xFract="0.73014249"
                           y3="4.44655"
                           yFract="0.75457052"
                           z3="4.01897"
                           zFract="0.72855587"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" 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 a13" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s3;s5;s3s6;s4;s5s7;s2s4s10;s7s9s11;s2s6s10;s5s7s13;s2s4s6s8s10s11s12s13s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.949">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03258"
                           xFract="0.00552876"
                           y3="5.6623"
                           yFract="0.96088083"
                           z3="0.00326"
                           zFract="0.00059097"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4183"
                           xFract="0.24068263"
                           y3="1.50016"
                           yFract="0.25457411"
                           z3="1.24208"
                           zFract="0.22516333"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12568"
                           xFract="0.02132764"
                           y3="5.8353"
                           yFract="0.99023858"
                           z3="2.71664"
                           zFract="0.49247046"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29098"
                           xFract="0.21907669"
                           y3="1.57323"
                           yFract="0.26697394"
                           z3="4.24929"
                           zFract="0.77030811"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78947"
                           xFract="0.98246132"
                           y3="3.12766"
                           yFract="0.53075756"
                           z3="0.11587"
                           zFract="0.02100483"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62341"
                           xFract="0.27548938"
                           y3="4.43851"
                           yFract="0.75320615"
                           z3="1.43822"
                           zFract="0.26071944"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.81005"
                           xFract="0.9859537"
                           y3="3.02767"
                           yFract="0.51378946"
                           z3="2.66477"
                           zFract="0.48306751"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56515"
                           xFract="0.26560278"
                           y3="4.4526"
                           yFract="0.75559719"
                           z3="4.07452"
                           zFract="0.73862593"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.89352"
                           xFract="0.49102448"
                           y3="0.01863"
                           yFract="0.00316147"
                           z3="5.51071"
                           zFract="0.99897738"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.47904"
                           xFract="0.760084"
                           y3="1.40635"
                           yFract="0.23865474"
                           z3="1.26197"
                           zFract="0.22876898"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.95933"
                           xFract="0.5021923"
                           y3="0.15419"
                           yFract="0.02616573"
                           z3="2.7224"
                           zFract="0.49351463"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53869"
                           xFract="0.77020649"
                           y3="1.45399"
                           yFract="0.24673915"
                           z3="4.22262"
                           zFract="0.76547339"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09727"
                           xFract="0.52560044"
                           y3="2.8904"
                           yFract="0.49049502"
                           z3="0.1460"
                           zFract="0.02646677"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32587"
                           xFract="0.73409137"
                           y3="4.48017"
                           yFract="0.76027576"
                           z3="1.52048"
                           zFract="0.27563148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89997"
                           xFract="0.49211903"
                           y3="2.67846"
                           yFract="0.45452923"
                           z3="2.71336"
                           zFract="0.49187587"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.29327"
                           xFract="0.72855921"
                           y3="4.44297"
                           yFract="0.753963"
                           z3="4.01227"
                           zFract="0.7273413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" 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 a13" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s3;s5;s3s6;s4;s5s7;s2s4s10;s7s9s11;s2s6s10;s5s7s13;s2s4s6s8s10s11s12s13s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.950">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02763"
                           xFract="0.00468875"
                           y3="5.66219"
                           yFract="0.96086216"
                           z3="5.51323"
                           zFract="0.99943421"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40925"
                           xFract="0.23914687"
                           y3="1.51044"
                           yFract="0.2563186"
                           z3="1.25189"
                           zFract="0.22694168"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12685"
                           xFract="0.02152619"
                           y3="5.83076"
                           yFract="0.98946815"
                           z3="2.72127"
                           zFract="0.49330979"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28252"
                           xFract="0.21764104"
                           y3="1.5637"
                           yFract="0.26535672"
                           z3="4.24408"
                           zFract="0.76936364"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78257"
                           xFract="0.9812904"
                           y3="3.12512"
                           yFract="0.53032653"
                           z3="0.10889"
                           zFract="0.0197395"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62862"
                           xFract="0.27637351"
                           y3="4.44539"
                           yFract="0.75437367"
                           z3="1.43129"
                           zFract="0.25946318"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82666"
                           xFract="0.98877239"
                           y3="3.01713"
                           yFract="0.51200084"
                           z3="2.67838"
                           zFract="0.48553472"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56704"
                           xFract="0.26592351"
                           y3="4.45858"
                           yFract="0.75661198"
                           z3="4.08005"
                           zFract="0.73962841"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.89614"
                           xFract="0.49146908"
                           y3="0.01194"
                           yFract="0.00202619"
                           z3="0.00032"
                           zFract="0.00005801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.48797"
                           xFract="0.76159941"
                           y3="1.41119"
                           yFract="0.23947608"
                           z3="1.26493"
                           zFract="0.22930556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9542"
                           xFract="0.50132175"
                           y3="0.16753"
                           yFract="0.0284295"
                           z3="2.72299"
                           zFract="0.49362159"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53684"
                           xFract="0.76989255"
                           y3="1.45539"
                           yFract="0.24697673"
                           z3="4.21562"
                           zFract="0.76420444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10255"
                           xFract="0.52649644"
                           y3="2.89643"
                           yFract="0.4915183"
                           z3="0.15206"
                           zFract="0.02756532"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3239"
                           xFract="0.73375706"
                           y3="4.47269"
                           yFract="0.75900642"
                           z3="1.5133"
                           zFract="0.27432989"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90591"
                           xFract="0.49312703"
                           y3="2.6749"
                           yFract="0.45392511"
                           z3="2.70996"
                           zFract="0.49125952"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.28393"
                           xFract="0.72697423"
                           y3="4.4392"
                           yFract="0.75332324"
                           z3="4.00618"
                           zFract="0.72623731"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" 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 a13" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s5;s1s3s6;s2;s5s7s9;s2s4s10;s7s11;s2s6s10;s5s7s13;s2s4s6s8s10s11s12s13s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.951">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02242"
                           xFract="0.00380463"
                           y3="5.66261"
                           yFract="0.96093343"
                           z3="5.50687"
                           zFract="0.99828127"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39949"
                           xFract="0.23749061"
                           y3="1.52041"
                           yFract="0.25801049"
                           z3="1.26189"
                           zFract="0.22875447"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12731"
                           xFract="0.02160425"
                           y3="5.82681"
                           yFract="0.98879784"
                           z3="2.72608"
                           zFract="0.49418174"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27454"
                           xFract="0.21628685"
                           y3="1.55419"
                           yFract="0.26374289"
                           z3="4.23872"
                           zFract="0.76839199"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77618"
                           xFract="0.98020603"
                           y3="3.12278"
                           yFract="0.52992943"
                           z3="0.10118"
                           zFract="0.01834183"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6337"
                           xFract="0.27723558"
                           y3="4.45144"
                           yFract="0.75540034"
                           z3="1.42437"
                           zFract="0.25820873"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.84375"
                           xFract="0.99167252"
                           y3="3.00631"
                           yFract="0.51016471"
                           z3="2.69246"
                           zFract="0.48808713"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5693"
                           xFract="0.26630703"
                           y3="4.46327"
                           yFract="0.75740787"
                           z3="4.08565"
                           zFract="0.74064357"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.8991"
                           xFract="0.49197139"
                           y3="0.00564"
                           yFract="0.0009571"
                           z3="0.00576"
                           zFract="0.00104417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.49781"
                           xFract="0.76326924"
                           y3="1.41516"
                           yFract="0.24014978"
                           z3="1.26873"
                           zFract="0.22999442"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.94859"
                           xFract="0.50036974"
                           y3="0.1811"
                           yFract="0.0307323"
                           z3="2.72419"
                           zFract="0.49383912"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53511"
                           xFract="0.76959897"
                           y3="1.4566"
                           yFract="0.24718207"
                           z3="4.20823"
                           zFract="0.76286478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10683"
                           xFract="0.52722275"
                           y3="2.90302"
                           yFract="0.49263661"
                           z3="0.15655"
                           zFract="0.02837927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32162"
                           xFract="0.73337015"
                           y3="4.46567"
                           yFract="0.75781514"
                           z3="1.50577"
                           zFract="0.27296486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91217"
                           xFract="0.49418934"
                           y3="2.67231"
                           yFract="0.45348559"
                           z3="2.70733"
                           zFract="0.49078276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.27466"
                           xFract="0.72540113"
                           y3="4.43528"
                           yFract="0.75265802"
                           z3="4.0007"
                           zFract="0.7252439"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s5;s1s3s6;s2;s5s7s9;s2s4s10;s7s11;s2s5s6s10;s5s6s7s13;s2s4s6s8s10s11s12s13s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.952">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01699"
                           xFract="0.00288317"
                           y3="5.66354"
                           yFract="0.96109125"
                           z3="5.50061"
                           zFract="0.99714646"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38916"
                           xFract="0.23573763"
                           y3="1.52995"
                           yFract="0.25962941"
                           z3="1.27185"
                           zFract="0.23056002"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12703"
                           xFract="0.02155673"
                           y3="5.82339"
                           yFract="0.98821747"
                           z3="2.73094"
                           zFract="0.49506276"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26719"
                           xFract="0.21503957"
                           y3="1.54477"
                           yFract="0.26214434"
                           z3="4.23334"
                           zFract="0.76741671"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77039"
                           xFract="0.97922348"
                           y3="3.12068"
                           yFract="0.52957307"
                           z3="0.09279"
                           zFract="0.0168209"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63849"
                           xFract="0.27804843"
                           y3="4.45656"
                           yFract="0.75626919"
                           z3="1.41759"
                           zFract="0.25697965"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.86106"
                           xFract="0.99461"
                           y3="2.9955"
                           yFract="0.50833028"
                           z3="2.70679"
                           zFract="0.49068486"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57196"
                           xFract="0.26675842"
                           y3="4.46662"
                           yFract="0.75797636"
                           z3="4.09123"
                           zFract="0.74165511"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.90243"
                           xFract="0.49253649"
                           y3="5.89276"
                           yFract="0.99998942"
                           z3="0.01064"
                           zFract="0.00192881"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.50845"
                           xFract="0.76507482"
                           y3="1.41822"
                           yFract="0.24066906"
                           z3="1.27331"
                           zFract="0.23082468"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9426"
                           xFract="0.49935325"
                           y3="0.19466"
                           yFract="0.03303341"
                           z3="2.72591"
                           zFract="0.49415092"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53346"
                           xFract="0.76931897"
                           y3="1.45758"
                           yFract="0.24734837"
                           z3="4.20059"
                           zFract="0.76147981"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11002"
                           xFract="0.52776409"
                           y3="2.90996"
                           yFract="0.49381431"
                           z3="0.15937"
                           zFract="0.02889047"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31915"
                           xFract="0.732951"
                           y3="4.45923"
                           yFract="0.75672229"
                           z3="1.49818"
                           zFract="0.27158895"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91865"
                           xFract="0.49528899"
                           y3="2.67075"
                           yFract="0.45322086"
                           z3="2.70551"
                           zFract="0.49045283"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.26556"
                           xFract="0.72385688"
                           y3="4.43125"
                           yFract="0.75197414"
                           z3="3.99581"
                           zFract="0.72435744"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s5;s1s3s6;s6;s5s7;s2s4s10;s7s11;s2s5s6s10;s5s6s7s9s13;s2s4s6s8s10s11s12s13s14;s7s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.953">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01136"
                           xFract="0.00192777"
                           y3="5.66495"
                           yFract="0.96133053"
                           z3="5.49453"
                           zFract="0.99604428"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37842"
                           xFract="0.23391508"
                           y3="1.53891"
                           yFract="0.26114991"
                           z3="1.28155"
                           zFract="0.23231842"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12598"
                           xFract="0.02137855"
                           y3="5.82044"
                           yFract="0.98771686"
                           z3="2.73578"
                           zFract="0.49594015"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26062"
                           xFract="0.21392466"
                           y3="1.53551"
                           yFract="0.26057293"
                           z3="4.22811"
                           zFract="0.76646861"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76529"
                           xFract="0.97835802"
                           y3="3.11888"
                           yFract="0.52926761"
                           z3="0.08382"
                           zFract="0.01519483"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64287"
                           xFract="0.27879171"
                           y3="4.46069"
                           yFract="0.75697005"
                           z3="1.41108"
                           zFract="0.25579953"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.87834"
                           xFract="0.99754238"
                           y3="2.98498"
                           yFract="0.50654505"
                           z3="2.72117"
                           zFract="0.49329166"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57499"
                           xFract="0.26727261"
                           y3="4.46861"
                           yFract="0.75831406"
                           z3="4.09673"
                           zFract="0.74265215"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.90611"
                           xFract="0.49316097"
                           y3="5.88785"
                           yFract="0.99915621"
                           z3="0.01493"
                           zFract="0.0027065"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.51974"
                           xFract="0.76699071"
                           y3="1.42035"
                           yFract="0.24103051"
                           z3="1.27857"
                           zFract="0.23177821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.93632"
                           xFract="0.49828755"
                           y3="0.20799"
                           yFract="0.03529548"
                           z3="2.72809"
                           zFract="0.49454611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53187"
                           xFract="0.76904915"
                           y3="1.45831"
                           yFract="0.24747225"
                           z3="4.19282"
                           zFract="0.76007127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11208"
                           xFract="0.52811366"
                           y3="2.91703"
                           yFract="0.49501408"
                           z3="0.16052"
                           zFract="0.02909895"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31664"
                           xFract="0.73252505"
                           y3="4.45345"
                           yFract="0.75574143"
                           z3="1.49075"
                           zFract="0.27024204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92521"
                           xFract="0.4964022"
                           y3="2.67028"
                           yFract="0.4531411"
                           z3="2.70451"
                           zFract="0.49027155"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.25673"
                           xFract="0.72235845"
                           y3="4.42717"
                           yFract="0.75128177"
                           z3="3.99149"
                           zFract="0.72357432"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s5;s1s3s6;s6;s5s7;s2s4s10;s7s11;s2s5s6s10;s5s6s7s9s13;s2s4s6s8s10s11s12s13s14;s7s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.954">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00557"
                           xFract="0.00094522"
                           y3="5.66679"
                           yFract="0.96164277"
                           z3="5.48871"
                           zFract="0.99498924"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36741"
                           xFract="0.2320467"
                           y3="1.5472"
                           yFract="0.2625567"
                           z3="1.2908"
                           zFract="0.23399526"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12417"
                           xFract="0.0210714"
                           y3="5.81789"
                           yFract="0.98728413"
                           z3="2.7405"
                           zFract="0.49679579"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25498"
                           xFract="0.21296756"
                           y3="1.52647"
                           yFract="0.25903886"
                           z3="4.22317"
                           zFract="0.7655731"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76095"
                           xFract="0.97762153"
                           y3="3.11741"
                           yFract="0.52901816"
                           z3="0.07433"
                           zFract="0.01347449"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64671"
                           xFract="0.27944335"
                           y3="4.46382"
                           yFract="0.7575012"
                           z3="1.40497"
                           zFract="0.25469191"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00252"
                           xFract="0.00042764"
                           y3="2.97502"
                           yFract="0.50485486"
                           z3="2.73542"
                           zFract="0.49587489"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57839"
                           xFract="0.26784958"
                           y3="4.46927"
                           yFract="0.75842606"
                           z3="4.10209"
                           zFract="0.7436238"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91015"
                           xFract="0.49384655"
                           y3="5.88391"
                           yFract="0.99848759"
                           z3="0.01862"
                           zFract="0.00337542"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.53153"
                           xFract="0.76899145"
                           y3="1.42158"
                           yFract="0.24123924"
                           z3="1.28442"
                           zFract="0.2328387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.92983"
                           xFract="0.49718621"
                           y3="0.22086"
                           yFract="0.03747949"
                           z3="2.73065"
                           zFract="0.49501019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53033"
                           xFract="0.76878781"
                           y3="1.45879"
                           yFract="0.2475537"
                           z3="4.18505"
                           zFract="0.75866273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11298"
                           xFract="0.52826639"
                           y3="2.92399"
                           yFract="0.49619517"
                           z3="0.1600"
                           zFract="0.02900468"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31423"
                           xFract="0.73211608"
                           y3="4.4484"
                           yFract="0.75488446"
                           z3="1.4837"
                           zFract="0.26896402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93177"
                           xFract="0.49751542"
                           y3="2.67091"
                           yFract="0.45324801"
                           z3="2.70431"
                           zFract="0.49023529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24825"
                           xFract="0.72091941"
                           y3="4.4231"
                           yFract="0.7505911"
                           z3="3.98769"
                           zFract="0.72288546"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s4s6;s1s3s7;s6;s5;s2s4s10;s11;s2s5s6s10;s5s6s9s13;s2s4s6s8s10s11s12s13s14;s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.955">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.89247"
                           xFract="0.99994021"
                           y3="5.6690"
                           yFract="0.9620178"
                           z3="5.48321"
                           zFract="0.9939922"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35631"
                           xFract="0.23016306"
                           y3="1.55474"
                           yFract="0.26383623"
                           z3="1.29945"
                           zFract="0.23556332"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12162"
                           xFract="0.02063867"
                           y3="5.81562"
                           yFract="0.98689892"
                           z3="2.74501"
                           zFract="0.49761336"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25036"
                           xFract="0.21218356"
                           y3="1.51767"
                           yFract="0.25754552"
                           z3="4.21867"
                           zFract="0.76475734"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75739"
                           xFract="0.97701741"
                           y3="3.1163"
                           yFract="0.52882979"
                           z3="0.06442"
                           zFract="0.01167801"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64992"
                           xFract="0.27998808"
                           y3="4.46592"
                           yFract="0.75785757"
                           z3="1.39935"
                           zFract="0.25367312"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01904"
                           xFract="0.00323105"
                           y3="2.96588"
                           yFract="0.50330382"
                           z3="2.74937"
                           zFract="0.49840373"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58213"
                           xFract="0.26848425"
                           y3="4.46863"
                           yFract="0.75831745"
                           z3="4.10724"
                           zFract="0.74455739"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91454"
                           xFract="0.49459153"
                           y3="5.88106"
                           yFract="0.99800396"
                           z3="0.02171"
                           zFract="0.00393557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.54364"
                           xFract="0.77104649"
                           y3="1.42196"
                           yFract="0.24130373"
                           z3="1.29076"
                           zFract="0.23398801"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.9232"
                           xFract="0.49606111"
                           y3="0.2331"
                           yFract="0.0395566"
                           z3="2.73349"
                           zFract="0.49552502"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52881"
                           xFract="0.76852987"
                           y3="1.45902"
                           yFract="0.24759274"
                           z3="4.17742"
                           zFract="0.75727957"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11272"
                           xFract="0.52822227"
                           y3="2.93062"
                           yFract="0.49732027"
                           z3="0.15787"
                           zFract="0.02861856"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31203"
                           xFract="0.73174275"
                           y3="4.44415"
                           yFract="0.75416324"
                           z3="1.47723"
                           zFract="0.26779115"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93822"
                           xFract="0.49860998"
                           y3="2.67265"
                           yFract="0.45354329"
                           z3="2.70485"
                           zFract="0.49033318"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24019"
                           xFract="0.71955164"
                           y3="4.41908"
                           yFract="0.74990891"
                           z3="3.98439"
                           zFract="0.72228724"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s4s6;s3s7;s6;s5;s2s4s10;s11;s2s5s6s10;s5s6s9s13;s2s4s6s8s10s11s12s13s14;s1s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.956">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="5.88645"
                           xFract="0.99891863"
                           y3="5.67153"
                           yFract="0.96244714"
                           z3="5.47806"
                           zFract="0.99305861"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34525"
                           xFract="0.2282862"
                           y3="1.56147"
                           yFract="0.26497829"
                           z3="1.30736"
                           zFract="0.23699724"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11836"
                           xFract="0.02008545"
                           y3="5.81356"
                           yFract="0.98654934"
                           z3="2.74928"
                           zFract="0.49838742"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24688"
                           xFract="0.21159301"
                           y3="1.50915"
                           yFract="0.25609969"
                           z3="4.21472"
                           zFract="0.76404129"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75464"
                           xFract="0.97655074"
                           y3="3.11555"
                           yFract="0.52870252"
                           z3="0.05416"
                           zFract="0.00981808"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65241"
                           xFract="0.28041063"
                           y3="4.46703"
                           yFract="0.75804593"
                           z3="1.39431"
                           zFract="0.25275947"/>
                     <atom elementType="Cu"
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                           xFract="0.00591567"
                           y3="2.95778"
                           yFract="0.50192927"
                           z3="2.7629"
                           zFract="0.50085644"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58616"
                           xFract="0.26916814"
                           y3="4.46677"
                           yFract="0.75800181"
                           z3="4.11216"
                           zFract="0.74544929"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.91925"
                           xFract="0.49539081"
                           y3="5.87939"
                           yFract="0.99772056"
                           z3="0.02419"
                           zFract="0.00438515"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55592"
                           xFract="0.77313039"
                           y3="1.42156"
                           yFract="0.24123585"
                           z3="1.29749"
                           zFract="0.23520802"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.91649"
                           xFract="0.49492244"
                           y3="0.24454"
                           yFract="0.04149794"
                           z3="2.73655"
                           zFract="0.49607973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52731"
                           xFract="0.76827533"
                           y3="1.45898"
                           yFract="0.24758595"
                           z3="4.17001"
                           zFract="0.75593629"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.11136"
                           xFract="0.52799148"
                           y3="2.93672"
                           yFract="0.49835543"
                           z3="0.1542"
                           zFract="0.02795326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31014"
                           xFract="0.73142202"
                           y3="4.44071"
                           yFract="0.75357948"
                           z3="1.47147"
                           zFract="0.26674698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94447"
                           xFract="0.49967059"
                           y3="2.67547"
                           yFract="0.45402183"
                           z3="2.70608"
                           zFract="0.49055616"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23263"
                           xFract="0.71826873"
                           y3="4.41518"
                           yFract="0.74924709"
                           z3="3.98153"
                           zFract="0.72176878"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a9" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s4s6;s3s7;s6;s5;s2s4s10;s11;s2s5s6s10;s5s6s9s13;s2s4s6s8s10s11s12s13s14;s1s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.957">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.88037"
                           xFract="0.99788686"
                           y3="5.67431"
                           yFract="0.9629189"
                           z3="5.47328"
                           zFract="0.9921921"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33439"
                           xFract="0.22644328"
                           y3="1.56736"
                           yFract="0.26597781"
                           z3="1.31442"
                           zFract="0.23827707"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11444"
                           xFract="0.01942024"
                           y3="5.81161"
                           yFract="0.98621843"
                           z3="2.75324"
                           zFract="0.49910529"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24459"
                           xFract="0.2112044"
                           y3="1.5009"
                           yFract="0.25469969"
                           z3="4.21143"
                           zFract="0.76344488"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7527"
                           xFract="0.97622152"
                           y3="3.11518"
                           yFract="0.52863973"
                           z3="0.04363"
                           zFract="0.00790921"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65413"
                           xFract="0.28070251"
                           y3="4.46717"
                           yFract="0.75806969"
                           z3="1.38989"
                           zFract="0.25195822"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04984"
                           xFract="0.00845775"
                           y3="2.95089"
                           yFract="0.50076005"
                           z3="2.77591"
                           zFract="0.50321489"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59045"
                           xFract="0.26989614"
                           y3="4.46377"
                           yFract="0.75749272"
                           z3="4.11681"
                           zFract="0.74629223"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92427"
                           xFract="0.49624269"
                           y3="5.87898"
                           yFract="0.99765098"
                           z3="0.02609"
                           zFract="0.00472958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.5682"
                           xFract="0.77521428"
                           y3="1.42049"
                           yFract="0.24105427"
                           z3="1.30452"
                           zFract="0.23648241"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90975"
                           xFract="0.49377867"
                           y3="0.25504"
                           yFract="0.04327977"
                           z3="2.73973"
                           zFract="0.4966562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52582"
                           xFract="0.76802248"
                           y3="1.4587"
                           yFract="0.24753843"
                           z3="4.16293"
                           zFract="0.75465283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10893"
                           xFract="0.52757912"
                           y3="2.94212"
                           yFract="0.4992718"
                           z3="0.1491"
                           zFract="0.02702874"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30866"
                           xFract="0.73117086"
                           y3="4.4381"
                           yFract="0.75313657"
                           z3="1.46653"
                           zFract="0.26585146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95043"
                           xFract="0.50068199"
                           y3="2.67935"
                           yFract="0.45468026"
                           z3="2.70789"
                           zFract="0.49088427"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2256"
                           xFract="0.71707575"
                           y3="4.41144"
                           yFract="0.74861242"
                           z3="3.97905"
                           zFract="0.7213192"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s4s6;s3s7;s6;s5;s2s4s10;s11;s2s5s6s10;s5s6s9s13;s2s4s6s8s10s11s12s13s14;s1s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.958">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.87426"
                           xFract="0.99685001"
                           y3="5.67727"
                           yFract="0.96342121"
                           z3="5.46889"
                           zFract="0.99139628"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32387"
                           xFract="0.22465805"
                           y3="1.57238"
                           yFract="0.2668297"
                           z3="1.32054"
                           zFract="0.2393865"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10992"
                           xFract="0.0186532"
                           y3="5.80965"
                           yFract="0.98588582"
                           z3="2.75689"
                           zFract="0.49976695"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24355"
                           xFract="0.21102791"
                           y3="1.49291"
                           yFract="0.2533438"
                           z3="4.2089"
                           zFract="0.76298624"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75154"
                           xFract="0.97602467"
                           y3="3.11517"
                           yFract="0.52863803"
                           z3="0.03289"
                           zFract="0.00596227"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65504"
                           xFract="0.28085693"
                           y3="4.46642"
                           yFract="0.75794242"
                           z3="1.38614"
                           zFract="0.25127842"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06383"
                           xFract="0.01083182"
                           y3="2.94536"
                           yFract="0.49982162"
                           z3="2.78835"
                           zFract="0.50547"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59495"
                           xFract="0.27065978"
                           y3="4.45974"
                           yFract="0.75680883"
                           z3="4.12119"
                           zFract="0.74708624"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.92958"
                           xFract="0.49714379"
                           y3="5.87985"
                           yFract="0.99779862"
                           z3="0.02742"
                           zFract="0.00497068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58035"
                           xFract="0.77727611"
                           y3="1.41886"
                           yFract="0.24077766"
                           z3="1.31177"
                           zFract="0.23779668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.90302"
                           xFract="0.49263661"
                           y3="0.26452"
                           yFract="0.04488851"
                           z3="2.74297"
                           zFract="0.49724355"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52434"
                           xFract="0.76777132"
                           y3="1.45817"
                           yFract="0.24744849"
                           z3="4.15624"
                           zFract="0.75344007"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.1055"
                           xFract="0.52699705"
                           y3="2.94666"
                           yFract="0.50004223"
                           z3="0.14268"
                           zFract="0.02586492"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30763"
                           xFract="0.73099608"
                           y3="4.4363"
                           yFract="0.75283111"
                           z3="1.46248"
                           zFract="0.26511728"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95606"
                           xFract="0.50163739"
                           y3="2.68421"
                           yFract="0.45550499"
                           z3="2.71019"
                           zFract="0.49130121"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21915"
                           xFract="0.7159812"
                           y3="4.40792"
                           yFract="0.74801509"
                           z3="3.97693"
                           zFract="0.72093489"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s4s6;s3s7;s6;s5;s2s4s10;s11;s2s5s6s10;s5s6s9s13;s2s4s6s8s10s11s12s13s14;s1s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.959">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.86816"
                           xFract="0.99581485"
                           y3="5.68036"
                           yFract="0.96394557"
                           z3="5.46489"
                           zFract="0.99067117"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3138"
                           xFract="0.2229492"
                           y3="1.57653"
                           yFract="0.26753394"
                           z3="1.32568"
                           zFract="0.24031828"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10486"
                           xFract="0.01779453"
                           y3="5.80761"
                           yFract="0.98553964"
                           z3="2.76021"
                           zFract="0.5003688"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24378"
                           xFract="0.21106694"
                           y3="1.48518"
                           yFract="0.25203203"
                           z3="4.20719"
                           zFract="0.76267625"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75111"
                           xFract="0.9759517"
                           y3="3.11551"
                           yFract="0.52869573"
                           z3="0.02201"
                           zFract="0.00398996"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65513"
                           xFract="0.2808722"
                           y3="4.46483"
                           yFract="0.7576726"
                           z3="1.38305"
                           zFract="0.25071827"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07674"
                           xFract="0.01302262"
                           y3="2.94131"
                           yFract="0.49913434"
                           z3="2.80017"
                           zFract="0.50761272"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59962"
                           xFract="0.27145227"
                           y3="4.45478"
                           yFract="0.75596713"
                           z3="4.12527"
                           zFract="0.74782586"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.93514"
                           xFract="0.49808731"
                           y3="5.8820"
                           yFract="0.99816347"
                           z3="0.02823"
                           zFract="0.00511751"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59223"
                           xFract="0.77929212"
                           y3="1.41678"
                           yFract="0.24042469"
                           z3="1.31917"
                           zFract="0.23913815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.89633"
                           xFract="0.49150133"
                           y3="0.2729"
                           yFract="0.04631058"
                           z3="2.74621"
                           zFract="0.49783089"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52285"
                           xFract="0.76751847"
                           y3="1.45742"
                           yFract="0.24732122"
                           z3="4.14999"
                           zFract="0.75230708"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.10115"
                           xFract="0.52625887"
                           y3="2.95025"
                           yFract="0.50065144"
                           z3="0.13506"
                           zFract="0.02448358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30709"
                           xFract="0.73090444"
                           y3="4.43528"
                           yFract="0.75265802"
                           z3="1.45934"
                           zFract="0.26454806"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96128"
                           xFract="0.50252321"
                           y3="2.6900"
                           yFract="0.45648754"
                           z3="2.71289"
                           zFract="0.49179067"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21332"
                           xFract="0.71499186"
                           y3="4.40466"
                           yFract="0.74746187"
                           z3="3.9751"
                           zFract="0.72060315"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
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                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s4s6;s3s7;s6;s5;s2s4s10;s11;s2s5s6s10;s5s6s9s13;s2s4s6s8s10s11s12s13s14;s1s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.960">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.86211"
                           xFract="0.99478818"
                           y3="5.6835"
                           yFract="0.96447842"
                           z3="5.46127"
                           zFract="0.99001494"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30428"
                           xFract="0.22133367"
                           y3="1.57982"
                           yFract="0.26809225"
                           z3="1.3298"
                           zFract="0.24106515"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09933"
                           xFract="0.0168561"
                           y3="5.8054"
                           yFract="0.98516461"
                           z3="2.76321"
                           zFract="0.50091264"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24529"
                           xFract="0.21132319"
                           y3="1.47768"
                           yFract="0.2507593"
                           z3="4.20636"
                           zFract="0.76252579"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75138"
                           xFract="0.97599752"
                           y3="3.11618"
                           yFract="0.52880943"
                           z3="0.01104"
                           zFract="0.00200132"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65439"
                           xFract="0.28074663"
                           y3="4.46249"
                           yFract="0.7572755"
                           z3="1.38062"
                           zFract="0.25027776"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08849"
                           xFract="0.01501657"
                           y3="2.93882"
                           yFract="0.49871179"
                           z3="2.81134"
                           zFract="0.50963761"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60442"
                           xFract="0.27226682"
                           y3="4.44902"
                           yFract="0.75498967"
                           z3="4.12908"
                           zFract="0.74851653"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94091"
                           xFract="0.49906646"
                           y3="5.88542"
                           yFract="0.99874384"
                           z3="0.02856"
                           zFract="0.00517734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60373"
                           xFract="0.78124365"
                           y3="1.41438"
                           yFract="0.24001742"
                           z3="1.32667"
                           zFract="0.24049774"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.88969"
                           xFract="0.49037453"
                           y3="0.28014"
                           yFract="0.04753919"
                           z3="2.74937"
                           zFract="0.49840373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52137"
                           xFract="0.76726732"
                           y3="1.45647"
                           yFract="0.24716001"
                           z3="4.14421"
                           zFract="0.75125929"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09596"
                           xFract="0.52537813"
                           y3="2.95278"
                           yFract="0.50108078"
                           z3="0.12639"
                           zFract="0.02291188"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30705"
                           xFract="0.73089765"
                           y3="4.43497"
                           yFract="0.75260542"
                           z3="1.4571"
                           zFract="0.264142"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96605"
                           xFract="0.50333267"
                           y3="2.69662"
                           yFract="0.45761095"
                           z3="2.71587"
                           zFract="0.49233088"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20812"
                           xFract="0.71410943"
                           y3="4.40172"
                           yFract="0.74696296"
                           z3="3.97356"
                           zFract="0.72032398"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s4s6;s3s7;s6;s5;s2s4s10;s11;s2s5s6s10;s5s6s9s13;s2s4s6s8s10s11s12s13s14;s1s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.961">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85613"
                           xFract="0.99377339"
                           y3="5.68664"
                           yFract="0.96501128"
                           z3="5.45802"
                           zFract="0.98942578"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29539"
                           xFract="0.21982506"
                           y3="1.58226"
                           yFract="0.26850631"
                           z3="1.33289"
                           zFract="0.2416253"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09341"
                           xFract="0.01585149"
                           y3="5.80295"
                           yFract="0.98474885"
                           z3="2.76591"
                           zFract="0.50140209"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24807"
                           xFract="0.21179495"
                           y3="1.4704"
                           yFract="0.2495239"
                           z3="4.20644"
                           zFract="0.76254029"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75229"
                           xFract="0.97615195"
                           y3="3.11715"
                           yFract="0.52897403"
                           z3="0.00002"
                           zFract="0.00000363"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65284"
                           xFract="0.2804836"
                           y3="4.45947"
                           yFract="0.75676302"
                           z3="1.37881"
                           zFract="0.24994964"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09903"
                           xFract="0.01680519"
                           y3="2.93793"
                           yFract="0.49856076"
                           z3="2.82185"
                           zFract="0.51154285"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60932"
                           xFract="0.27309834"
                           y3="4.44257"
                           yFract="0.75389512"
                           z3="4.13261"
                           zFract="0.74915645"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.94688"
                           xFract="0.50007956"
                           y3="5.89007"
                           yFract="0.99953293"
                           z3="0.02848"
                           zFract="0.00516283"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.61476"
                           xFract="0.78311541"
                           y3="1.41176"
                           yFract="0.23957281"
                           z3="1.33422"
                           zFract="0.2418664"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.88313"
                           xFract="0.48926131"
                           y3="0.28621"
                           yFract="0.04856926"
                           z3="2.75241"
                           zFract="0.49895482"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5199"
                           xFract="0.76701786"
                           y3="1.45532"
                           yFract="0.24696485"
                           z3="4.13892"
                           zFract="0.75030032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.09001"
                           xFract="0.52436843"
                           y3="2.95421"
                           yFract="0.50132345"
                           z3="0.11679"
                           zFract="0.0211716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3075"
                           xFract="0.73097401"
                           y3="4.43532"
                           yFract="0.75266481"
                           z3="1.45575"
                           zFract="0.26389727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97033"
                           xFract="0.50405898"
                           y3="2.70399"
                           yFract="0.45886162"
                           z3="2.71905"
                           zFract="0.49290735"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20359"
                           xFract="0.7133407"
                           y3="4.39914"
                           yFract="0.74652514"
                           z3="3.97228"
                           zFract="0.72009194"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s2s4s6;s3s7;s6;s5;s2s4s10;s11;s2s5s6s10;s5s6s9s13;s2s4s6s8s10s11s12s13s14;s1s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.962">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85026"
                           xFract="0.99277726"
                           y3="5.68973"
                           yFract="0.96553564"
                           z3="5.45512"
                           zFract="0.98890007"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28721"
                           xFract="0.21843693"
                           y3="1.58388"
                           yFract="0.26878122"
                           z3="1.33495"
                           zFract="0.24199874"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08716"
                           xFract="0.01479088"
                           y3="5.8002"
                           yFract="0.98428218"
                           z3="2.76833"
                           zFract="0.50184079"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25208"
                           xFract="0.21247544"
                           y3="1.4633"
                           yFract="0.24831904"
                           z3="4.20746"
                           zFract="0.7627252"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75378"
                           xFract="0.9764048"
                           y3="3.11842"
                           yFract="0.52918955"
                           z3="5.50537"
                           zFract="0.99800935"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65052"
                           xFract="0.2800899"
                           y3="4.45586"
                           yFract="0.75615041"
                           z3="1.37761"
                           zFract="0.24973211"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10833"
                           xFract="0.01838338"
                           y3="2.93868"
                           yFract="0.49868804"
                           z3="2.8317"
                           zFract="0.51332846"/>
                     <atom elementType="Cu"
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                           xFract="0.27394004"
                           y3="4.43556"
                           yFract="0.75270554"
                           z3="4.1359"
                           zFract="0.74975285"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.95299"
                           xFract="0.50111641"
                           y3="0.00307"
                           yFract="0.00052097"
                           z3="0.02802"
                           zFract="0.00507944"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.62524"
                           xFract="0.78489385"
                           y3="1.40905"
                           yFract="0.23911293"
                           z3="1.34177"
                           zFract="0.24323506"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.87664"
                           xFract="0.48815997"
                           y3="0.29112"
                           yFract="0.04940247"
                           z3="2.75525"
                           zFract="0.49946966"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51845"
                           xFract="0.7667718"
                           y3="1.45402"
                           yFract="0.24674425"
                           z3="4.13413"
                           zFract="0.74943199"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0834"
                           xFract="0.52324673"
                           y3="2.95449"
                           yFract="0.50137096"
                           z3="0.10641"
                           zFract="0.01928993"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30843"
                           xFract="0.73113183"
                           y3="4.43626"
                           yFract="0.75282433"
                           z3="1.45521"
                           zFract="0.26379938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97408"
                           xFract="0.50469534"
                           y3="2.7120"
                           yFract="0.4602209"
                           z3="2.72232"
                           zFract="0.49350013"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19973"
                           xFract="0.71268566"
                           y3="4.39697"
                           yFract="0.74615689"
                           z3="3.97125"
                           zFract="0.71990523"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                  <property dictRef="cml:molmass">
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                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s4s6;s3s7;s2;s9;s2s4s10;s5s11;s2s6s10;s6s13;s2s4s6s8s10s11s12s13s14;s1s5s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.963">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84453"
                           xFract="0.99180489"
                           y3="5.69271"
                           yFract="0.96604134"
                           z3="5.45256"
                           zFract="0.98843599"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27979"
                           xFract="0.21717777"
                           y3="1.58469"
                           yFract="0.26891868"
                           z3="1.3360"
                           zFract="0.24218908"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08066"
                           xFract="0.01368784"
                           y3="5.79711"
                           yFract="0.98375781"
                           z3="2.77052"
                           zFract="0.50223779"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25729"
                           xFract="0.21335956"
                           y3="1.45639"
                           yFract="0.24714643"
                           z3="4.2094"
                           zFract="0.76307688"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75579"
                           xFract="0.97674589"
                           y3="3.11994"
                           yFract="0.52944749"
                           z3="5.49441"
                           zFract="0.99602253"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64745"
                           xFract="0.27956892"
                           y3="4.45173"
                           yFract="0.75544955"
                           z3="1.37694"
                           zFract="0.24961065"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1164"
                           xFract="0.01975284"
                           y3="2.94103"
                           yFract="0.49908683"
                           z3="2.84089"
                           zFract="0.51499441"/>
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                           id="a8"
                           x3="1.61927"
                           xFract="0.27478684"
                           y3="4.4281"
                           yFract="0.75143959"
                           z3="4.13897"
                           zFract="0.75030938"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.9592"
                           xFract="0.50217024"
                           y3="0.0100"
                           yFract="0.00169698"
                           z3="0.02727"
                           zFract="0.00494349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.63506"
                           xFract="0.78656028"
                           y3="1.40635"
                           yFract="0.23865474"
                           z3="1.34929"
                           zFract="0.24459828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.87025"
                           xFract="0.4870756"
                           y3="0.29485"
                           yFract="0.05003545"
                           z3="2.75786"
                           zFract="0.4999428"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51703"
                           xFract="0.76653083"
                           y3="1.45257"
                           yFract="0.24649818"
                           z3="4.12984"
                           zFract="0.7486543"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.07621"
                           xFract="0.5220266"
                           y3="2.9536"
                           yFract="0.50121993"
                           z3="0.09539"
                           zFract="0.01729223"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30979"
                           xFract="0.73136262"
                           y3="4.43769"
                           yFract="0.75306699"
                           z3="1.45543"
                           zFract="0.26383926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97726"
                           xFract="0.50523498"
                           y3="2.72056"
                           yFract="0.46167351"
                           z3="2.72559"
                           zFract="0.49409291"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19658"
                           xFract="0.71215112"
                           y3="4.39525"
                           yFract="0.74586501"
                           z3="3.97046"
                           zFract="0.71976202"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a14" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s4s6;s3s7;s2;s9;s2s4s10;s5s11;s2s6s10;s6s13;s2s4s6s8s10s11s12s13s14;s1s5s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.964">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83897"
                           xFract="0.99086137"
                           y3="5.69556"
                           yFract="0.96652498"
                           z3="5.45031"
                           zFract="0.98802812"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27318"
                           xFract="0.21605606"
                           y3="1.58474"
                           yFract="0.26892716"
                           z3="1.33606"
                           zFract="0.24219996"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0740"
                           xFract="0.01255765"
                           y3="5.79364"
                           yFract="0.98316896"
                           z3="2.7725"
                           zFract="0.50259672"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26363"
                           xFract="0.21443545"
                           y3="1.44966"
                           yFract="0.24600436"
                           z3="4.21225"
                           zFract="0.76359353"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75827"
                           xFract="0.97716674"
                           y3="3.12168"
                           yFract="0.52974277"
                           z3="5.48356"
                           zFract="0.99405565"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64368"
                           xFract="0.27892916"
                           y3="4.44716"
                           yFract="0.75467403"
                           z3="1.37677"
                           zFract="0.24957983"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12323"
                           xFract="0.02091188"
                           y3="2.94495"
                           yFract="0.49975204"
                           z3="2.84942"
                           zFract="0.51654072"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62427"
                           xFract="0.27563533"
                           y3="4.42034"
                           yFract="0.75012273"
                           z3="4.14183"
                           zFract="0.75082784"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.96548"
                           xFract="0.50323594"
                           y3="0.01796"
                           yFract="0.00304778"
                           z3="0.02626"
                           zFract="0.00476039"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64417"
                           xFract="0.78810623"
                           y3="1.40378"
                           yFract="0.23821862"
                           z3="1.35676"
                           zFract="0.24595244"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.86397"
                           xFract="0.4860099"
                           y3="0.29742"
                           yFract="0.05047157"
                           z3="2.76017"
                           zFract="0.50036155"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51565"
                           xFract="0.76629665"
                           y3="1.45103"
                           yFract="0.24623685"
                           z3="4.12604"
                           zFract="0.74796544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06854"
                           xFract="0.52072502"
                           y3="2.95154"
                           yFract="0.50087035"
                           z3="0.08387"
                           zFract="0.01520389"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31155"
                           xFract="0.73166129"
                           y3="4.43954"
                           yFract="0.75338094"
                           z3="1.45632"
                           zFract="0.2640006"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97986"
                           xFract="0.5056762"
                           y3="2.72954"
                           yFract="0.4631974"
                           z3="2.72877"
                           zFract="0.49466938"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19414"
                           xFract="0.71173705"
                           y3="4.39404"
                           yFract="0.74565968"
                           z3="3.96992"
                           zFract="0.71966412"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a14" 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="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s4s6;s3s7;s2;s9;s2s4s10;s5s11;s2s6s10;s6s13;s2s4s6s8s10s11s12s13s14;s1s5s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.965">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="5.83361"
                           xFract="0.98995179"
                           y3="5.69821"
                           yFract="0.96697468"
                           z3="5.44835"
                           zFract="0.98767281"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26741"
                           xFract="0.21507691"
                           y3="1.58405"
                           yFract="0.26881007"
                           z3="1.33518"
                           zFract="0.24204043"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06726"
                           xFract="0.01141389"
                           y3="5.78977"
                           yFract="0.98251223"
                           z3="2.77434"
                           zFract="0.50293028"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27101"
                           xFract="0.21568782"
                           y3="1.44314"
                           yFract="0.24489793"
                           z3="4.21597"
                           zFract="0.76426788"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76116"
                           xFract="0.97765717"
                           y3="3.12362"
                           yFract="0.53007198"
                           z3="5.47286"
                           zFract="0.99211596"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63928"
                           xFract="0.27818249"
                           y3="4.44223"
                           yFract="0.75383742"
                           z3="1.37702"
                           zFract="0.24962515"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12884"
                           xFract="0.02186389"
                           y3="2.95038"
                           yFract="0.5006735"
                           z3="2.85731"
                           zFract="0.51797102"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62923"
                           xFract="0.27647703"
                           y3="4.4124"
                           yFract="0.74877533"
                           z3="4.14451"
                           zFract="0.75131367"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.97178"
                           xFract="0.50430504"
                           y3="0.02686"
                           yFract="0.00455809"
                           z3="0.02508"
                           zFract="0.00454648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.65247"
                           xFract="0.78951472"
                           y3="1.40142"
                           yFract="0.23781813"
                           z3="1.36414"
                           zFract="0.24729028"/>
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                           id="a11"
                           x3="2.85779"
                           xFract="0.48496117"
                           y3="0.29884"
                           yFract="0.05071254"
                           z3="2.76215"
                           zFract="0.50072048"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51435"
                           xFract="0.76607604"
                           y3="1.4494"
                           yFract="0.24596024"
                           z3="4.12271"
                           zFract="0.74736178"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06049"
                           xFract="0.51935895"
                           y3="2.94832"
                           yFract="0.50032393"
                           z3="0.07197"
                           zFract="0.01304667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31364"
                           xFract="0.73201596"
                           y3="4.44173"
                           yFract="0.75375257"
                           z3="1.45778"
                           zFract="0.26426527"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98185"
                           xFract="0.5060139"
                           y3="2.73883"
                           yFract="0.4647739"
                           z3="2.73179"
                           zFract="0.49521685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19241"
                           xFract="0.71144348"
                           y3="4.39337"
                           yFract="0.74554598"
                           z3="3.96965"
                           zFract="0.71961518"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s4s6;s3s7;s2;s9;s2s4s10;s5s11;s2s6s10;s6s13;s2s4s6s8s10s11s12s13s14;s1s5s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.966">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82849"
                           xFract="0.98908293"
                           y3="5.70064"
                           yFract="0.96738705"
                           z3="5.44667"
                           zFract="0.98736826"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2625"
                           xFract="0.21424369"
                           y3="1.58268"
                           yFract="0.26857759"
                           z3="1.33342"
                           zFract="0.24172138"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06053"
                           xFract="0.01027182"
                           y3="5.78548"
                           yFract="0.98178422"
                           z3="2.77608"
                           zFract="0.5032457"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27936"
                           xFract="0.2171048"
                           y3="1.43684"
                           yFract="0.24382883"
                           z3="4.22049"
                           zFract="0.76508727"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7644"
                           xFract="0.97820699"
                           y3="3.12572"
                           yFract="0.53042835"
                           z3="5.46239"
                           zFract="0.99021797"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63429"
                           xFract="0.2773357"
                           y3="4.43701"
                           yFract="0.7529516"
                           z3="1.37764"
                           zFract="0.24973755"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13326"
                           xFract="0.02261395"
                           y3="2.95721"
                           yFract="0.50183254"
                           z3="2.86456"
                           zFract="0.51928529"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63415"
                           xFract="0.27731194"
                           y3="4.40442"
                           yFract="0.74742114"
                           z3="4.14703"
                           zFract="0.75177049"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.97806"
                           xFract="0.50537074"
                           y3="0.03662"
                           yFract="0.00621434"
                           z3="0.02378"
                           zFract="0.00431082"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.65992"
                           xFract="0.79077897"
                           y3="1.39938"
                           yFract="0.23747195"
                           z3="1.37142"
                           zFract="0.24860999"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.85174"
                           xFract="0.48393449"
                           y3="0.29913"
                           yFract="0.05076175"
                           z3="2.76374"
                           zFract="0.50100872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51313"
                           xFract="0.76586901"
                           y3="1.44774"
                           yFract="0.24567854"
                           z3="4.11983"
                           zFract="0.7468397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05213"
                           xFract="0.51794027"
                           y3="2.94395"
                           yFract="0.49958234"
                           z3="0.05983"
                           zFract="0.01084594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3160"
                           xFract="0.73241645"
                           y3="4.44416"
                           yFract="0.75416494"
                           z3="1.45972"
                           zFract="0.26461695"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.9832"
                           xFract="0.50624299"
                           y3="2.74831"
                           yFract="0.46638263"
                           z3="2.73456"
                           zFract="0.49571899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19141"
                           xFract="0.71127378"
                           y3="4.39328"
                           yFract="0.74553071"
                           z3="3.96965"
                           zFract="0.71961518"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a14" 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="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s4s6;s3s7;s2;s9;s2s4s10;s5s11;s2s6s10;s6s13;s2s4s6s8s10s11s12s13s14;s1s5s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.967">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82362"
                           xFract="0.9882565"
                           y3="5.70281"
                           yFract="0.96775529"
                           z3="5.44526"
                           zFract="0.98711266"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25845"
                           xFract="0.21355641"
                           y3="1.58067"
                           yFract="0.26823649"
                           z3="1.33084"
                           zFract="0.24125368"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05391"
                           xFract="0.00914842"
                           y3="5.78078"
                           yFract="0.98098664"
                           z3="2.77776"
                           zFract="0.50355025"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28856"
                           xFract="0.21866602"
                           y3="1.43081"
                           yFract="0.24280556"
                           z3="4.22576"
                           zFract="0.76604261"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76795"
                           xFract="0.97880942"
                           y3="3.12796"
                           yFract="0.53080847"
                           z3="5.45219"
                           zFract="0.98836892"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62879"
                           xFract="0.27640236"
                           y3="4.43156"
                           yFract="0.75202675"
                           z3="1.37855"
                           zFract="0.24990251"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13654"
                           xFract="0.02317056"
                           y3="2.96533"
                           yFract="0.50321049"
                           z3="2.87116"
                           zFract="0.52048173"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63899"
                           xFract="0.27813328"
                           y3="4.39653"
                           yFract="0.74608223"
                           z3="4.14942"
                           zFract="0.75220375"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.98428"
                           xFract="0.50642626"
                           y3="0.04711"
                           yFract="0.00799447"
                           z3="0.02243"
                           zFract="0.00406609"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.66646"
                           xFract="0.7918888"
                           y3="1.39774"
                           yFract="0.23719364"
                           z3="1.3786"
                           zFract="0.24991158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.84584"
                           xFract="0.48293328"
                           y3="0.29832"
                           yFract="0.0506243"
                           z3="2.76489"
                           zFract="0.50121719"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51202"
                           xFract="0.76568064"
                           y3="1.44607"
                           yFract="0.24539515"
                           z3="4.11735"
                           zFract="0.74639012"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.04358"
                           xFract="0.51648935"
                           y3="2.93846"
                           yFract="0.4986507"
                           z3="0.04758"
                           zFract="0.00862527"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31856"
                           xFract="0.73285087"
                           y3="4.44676"
                           yFract="0.75460615"
                           z3="1.46203"
                           zFract="0.2650357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98391"
                           xFract="0.50636348"
                           y3="2.75786"
                           yFract="0.46800325"
                           z3="2.73703"
                           zFract="0.49616675"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19112"
                           xFract="0.71122456"
                           y3="4.39381"
                           yFract="0.74562065"
                           z3="3.96997"
                           zFract="0.71967319"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" 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="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s4s6;s3s7;s2;s9;s2s4s10;s5s11;s2s6s10;s13;s2s4s6s8s10s11s12s14;s1s5s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.968">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81906"
                           xFract="0.98748268"
                           y3="5.7047"
                           yFract="0.96807602"
                           z3="5.44409"
                           zFract="0.98690056"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25528"
                           xFract="0.21301847"
                           y3="1.57806"
                           yFract="0.26779358"
                           z3="1.32753"
                           zFract="0.24065364"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0475"
                           xFract="0.00806065"
                           y3="5.77568"
                           yFract="0.98012118"
                           z3="2.77944"
                           zFract="0.5038548"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29849"
                           xFract="0.22035112"
                           y3="1.42508"
                           yFract="0.24183319"
                           z3="4.23168"
                           zFract="0.76711578"/>
                     <atom elementType="Cu"
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                           x3="5.77173"
                           xFract="0.97945088"
                           y3="3.13028"
                           yFract="0.53120217"
                           z3="5.44234"
                           zFract="0.98658332"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62285"
                           xFract="0.27539435"
                           y3="4.42595"
                           yFract="0.75107474"
                           z3="1.37968"
                           zFract="0.25010736"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1387"
                           xFract="0.02353711"
                           y3="2.97459"
                           yFract="0.50478189"
                           z3="2.8771"
                           zFract="0.52155853"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64374"
                           xFract="0.27893934"
                           y3="4.38888"
                           yFract="0.74478404"
                           z3="4.15169"
                           zFract="0.75261525"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99039"
                           xFract="0.50746312"
                           y3="0.05824"
                           yFract="0.00988321"
                           z3="0.0211"
                           zFract="0.00382499"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.67204"
                           xFract="0.79283571"
                           y3="1.39657"
                           yFract="0.2369951"
                           z3="1.38564"
                           zFract="0.25118778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.8401"
                           xFract="0.48195921"
                           y3="0.29643"
                           yFract="0.05030357"
                           z3="2.76557"
                           zFract="0.50134046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51105"
                           xFract="0.76551604"
                           y3="1.44443"
                           yFract="0.24511684"
                           z3="4.11524"
                           zFract="0.74600763"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.0349"
                           xFract="0.51501638"
                           y3="2.93187"
                           yFract="0.49753239"
                           z3="0.03537"
                           zFract="0.00641185"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32124"
                           xFract="0.73330566"
                           y3="4.44944"
                           yFract="0.75506094"
                           z3="1.4646"
                           zFract="0.26550159"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98397"
                           xFract="0.50637366"
                           y3="2.76736"
                           yFract="0.46961538"
                           z3="2.73912"
                           zFract="0.49654562"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19154"
                           xFract="0.71129584"
                           y3="4.39499"
                           yFract="0.74582089"
                           z3="3.97063"
                           zFract="0.71979283"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s4s6;s3s7;s2;s9;s2s4s10;s5s11;s2s6s10;s13;s2s4s6s8s10s11s12s14;s1s5s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.969">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81481"
                           xFract="0.98676147"
                           y3="5.70628"
                           yFract="0.96834414"
                           z3="5.44315"
                           zFract="0.98673016"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25295"
                           xFract="0.21262307"
                           y3="1.57492"
                           yFract="0.26726073"
                           z3="1.32356"
                           zFract="0.23993397"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0414"
                           xFract="0.0070255"
                           y3="5.77023"
                           yFract="0.97919633"
                           z3="2.78117"
                           zFract="0.50416841"/>
                     <atom elementType="Cu"
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                           x3="1.30903"
                           xFract="0.22213974"
                           y3="1.41969"
                           yFract="0.24091851"
                           z3="4.23815"
                           zFract="0.76828866"/>
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                           id="a5"
                           x3="5.7757"
                           xFract="0.98012458"
                           y3="3.13266"
                           yFract="0.53160605"
                           z3="5.43291"
                           zFract="0.98487386"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61653"
                           xFract="0.27432186"
                           y3="4.42025"
                           yFract="0.75010746"
                           z3="1.38095"
                           zFract="0.25033758"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1398"
                           xFract="0.02372378"
                           y3="2.98483"
                           yFract="0.5065196"
                           z3="2.88236"
                           zFract="0.52251206"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64839"
                           xFract="0.27972844"
                           y3="4.38159"
                           yFract="0.74354694"
                           z3="4.15387"
                           zFract="0.75301044"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="2.99638"
                           xFract="0.50847961"
                           y3="0.06988"
                           yFract="0.01185849"
                           z3="0.01987"
                           zFract="0.00360202"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.67661"
                           xFract="0.79361123"
                           y3="1.39596"
                           yFract="0.23689158"
                           z3="1.39255"
                           zFract="0.25244042"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83455"
                           xFract="0.48101739"
                           y3="0.29351"
                           yFract="0.04980805"
                           z3="2.76574"
                           zFract="0.50137128"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51024"
                           xFract="0.76537858"
                           y3="1.44287"
                           yFract="0.24485211"
                           z3="4.11345"
                           zFract="0.74568314"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02619"
                           xFract="0.51353831"
                           y3="2.92423"
                           yFract="0.4962359"
                           z3="0.02332"
                           zFract="0.00422743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32399"
                           xFract="0.73377233"
                           y3="4.45213"
                           yFract="0.75551743"
                           z3="1.46732"
                           zFract="0.26599467"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98337"
                           xFract="0.50627184"
                           y3="2.77669"
                           yFract="0.47119866"
                           z3="2.74078"
                           zFract="0.49684655"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19264"
                           xFract="0.71148251"
                           y3="4.39684"
                           yFract="0.74613483"
                           z3="3.97166"
                           zFract="0.71997955"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" 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="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s4s6;s3s7;s2;s9;s2s4s10;s5s11;s2s6s10;s13;s2s4s6s8s10s11s12s14;s1s5s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.970">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81091"
                           xFract="0.98609964"
                           y3="5.70755"
                           yFract="0.96855966"
                           z3="5.44244"
                           zFract="0.98660145"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25146"
                           xFract="0.21237022"
                           y3="1.5713"
                           yFract="0.26664642"
                           z3="1.31903"
                           zFract="0.23911277"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03572"
                           xFract="0.00606161"
                           y3="5.76445"
                           yFract="0.97821548"
                           z3="2.78299"
                           zFract="0.50449834"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32002"
                           xFract="0.22400472"
                           y3="1.4147"
                           yFract="0.24007172"
                           z3="4.24507"
                           zFract="0.76954311"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77981"
                           xFract="0.98082204"
                           y3="3.13505"
                           yFract="0.53201163"
                           z3="5.42397"
                           zFract="0.98325322"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6099"
                           xFract="0.27319677"
                           y3="4.41451"
                           yFract="0.74913339"
                           z3="1.38228"
                           zFract="0.25057868"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13988"
                           xFract="0.02373735"
                           y3="2.99589"
                           yFract="0.50839646"
                           z3="2.88692"
                           zFract="0.5233387"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65292"
                           xFract="0.28049717"
                           y3="4.37483"
                           yFract="0.74239978"
                           z3="4.15599"
                           zFract="0.75339476"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.0022"
                           xFract="0.50946725"
                           y3="0.0819"
                           yFract="0.01389826"
                           z3="0.01879"
                           zFract="0.00340624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.68016"
                           xFract="0.79421366"
                           y3="1.39596"
                           yFract="0.23689158"
                           z3="1.39931"
                           zFract="0.25366587"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.82921"
                           xFract="0.4801112"
                           y3="0.28959"
                           yFract="0.04914284"
                           z3="2.76538"
                           zFract="0.50130602"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50961"
                           xFract="0.76527167"
                           y3="1.44141"
                           yFract="0.24460435"
                           z3="4.11192"
                           zFract="0.74540578"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.01755"
                           xFract="0.51207212"
                           y3="2.9156"
                           yFract="0.49477141"
                           z3="0.01156"
                           zFract="0.00209559"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32671"
                           xFract="0.73423391"
                           y3="4.45475"
                           yFract="0.75596204"
                           z3="1.47008"
                           zFract="0.266495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98212"
                           xFract="0.50605972"
                           y3="2.78573"
                           yFract="0.47273273"
                           z3="2.74198"
                           zFract="0.49706408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19439"
                           xFract="0.71177948"
                           y3="4.39937"
                           yFract="0.74656417"
                           z3="3.97311"
                           zFract="0.72024241"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" 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="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s4s6;s3s7;s2;s9;s2s4s10;s5s11;s2s6s10;s13;s2s4s6s8s10s11s12s14;s1s5s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.971">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="5.80738"
                           xFract="0.98550061"
                           y3="5.70851"
                           yFract="0.96872257"
                           z3="5.44194"
                           zFract="0.98651081"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25076"
                           xFract="0.21225144"
                           y3="1.56724"
                           yFract="0.26595745"
                           z3="1.31405"
                           zFract="0.23821"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03054"
                           xFract="0.00518258"
                           y3="5.75842"
                           yFract="0.9771922"
                           z3="2.78495"
                           zFract="0.50485365"/>
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                           x3="1.33132"
                           xFract="0.2259223"
                           y3="1.41015"
                           yFract="0.2392996"
                           z3="4.25231"
                           zFract="0.77085557"/>
                     <atom elementType="Cu"
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                           x3="5.7840"
                           xFract="0.98153307"
                           y3="3.13741"
                           yFract="0.53241211"
                           z3="5.41557"
                           zFract="0.98173047"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60305"
                           xFract="0.27203433"
                           y3="4.40877"
                           yFract="0.74815933"
                           z3="1.38359"
                           zFract="0.25081616"/>
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                           xFract="0.02358972"
                           y3="3.00757"
                           yFract="0.51037853"
                           z3="2.89076"
                           zFract="0.52403481"/>
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                           xFract="0.28124384"
                           y3="4.36871"
                           yFract="0.74136123"
                           z3="4.15806"
                           zFract="0.75377"/>
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                           id="a9"
                           x3="3.00783"
                           xFract="0.51042265"
                           y3="0.09417"
                           yFract="0.01598046"
                           z3="0.01793"
                           zFract="0.00325034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.68267"
                           xFract="0.7946396"
                           y3="1.39664"
                           yFract="0.23700698"
                           z3="1.40591"
                           zFract="0.25486231"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.8241"
                           xFract="0.47924404"
                           y3="0.2847"
                           yFract="0.04831301"
                           z3="2.76446"
                           zFract="0.50113924"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5092"
                           xFract="0.7652021"
                           y3="1.44009"
                           yFract="0.24438035"
                           z3="4.11061"
                           zFract="0.7451683"/>
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                           id="a13"
                           x3="3.00906"
                           xFract="0.51063138"
                           y3="2.90601"
                           yFract="0.493144"
                           z3="0.00021"
                           zFract="0.00003807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32934"
                           xFract="0.73468022"
                           y3="4.45722"
                           yFract="0.7563812"
                           z3="1.47278"
                           zFract="0.26698446"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.98025"
                           xFract="0.50574238"
                           y3="2.79437"
                           yFract="0.47419892"
                           z3="2.74267"
                           zFract="0.49718916"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19673"
                           xFract="0.71217657"
                           y3="4.40258"
                           yFract="0.7471089"
                           z3="3.97501"
                           zFract="0.72058684"/>
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                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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                  </property>
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                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s4s6;s3s7;s2;s9;s2s4s10;s5s11;s2s6s10;s13;s2s4s6s8s10s11s12s14;s1s5s8s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.972">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80424"
                           xFract="0.98496776"
                           y3="5.70915"
                           yFract="0.96883118"
                           z3="5.44165"
                           zFract="0.98645824"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25082"
                           xFract="0.21226162"
                           y3="1.5628"
                           yFract="0.26520399"
                           z3="1.3087"
                           zFract="0.23724016"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02595"
                           xFract="0.00440366"
                           y3="5.7522"
                           yFract="0.97613668"
                           z3="2.78708"
                           zFract="0.50523978"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34278"
                           xFract="0.22786704"
                           y3="1.40608"
                           yFract="0.23860892"
                           z3="4.25975"
                           zFract="0.77220429"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78823"
                           xFract="0.98225089"
                           y3="3.13969"
                           yFract="0.53279903"
                           z3="5.40779"
                           zFract="0.98032012"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59604"
                           xFract="0.27084475"
                           y3="4.4031"
                           yFract="0.74719714"
                           z3="1.38482"
                           zFract="0.25103913"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13723"
                           xFract="0.02328765"
                           y3="3.01971"
                           yFract="0.51243866"
                           z3="2.89386"
                           zFract="0.52459677"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6616"
                           xFract="0.28197015"
                           y3="4.36338"
                           yFract="0.74045674"
                           z3="4.16012"
                           zFract="0.75414344"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01326"
                           xFract="0.51134411"
                           y3="0.10658"
                           yFract="0.01808641"
                           z3="0.01736"
                           zFract="0.00314701"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.68414"
                           xFract="0.79488906"
                           y3="1.39803"
                           yFract="0.23724286"
                           z3="1.41235"
                           zFract="0.25602975"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.81926"
                           xFract="0.4784227"
                           y3="0.27891"
                           yFract="0.04733046"
                           z3="2.76295"
                           zFract="0.50086551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50901"
                           xFract="0.76516985"
                           y3="1.43894"
                           yFract="0.2441852"
                           z3="4.10945"
                           zFract="0.74495802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00082"
                           xFract="0.50923307"
                           y3="2.89554"
                           yFract="0.49136727"
                           z3="5.50573"
                           zFract="0.99807461"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3318"
                           xFract="0.73509768"
                           y3="4.4595"
                           yFract="0.75676811"
                           z3="1.47533"
                           zFract="0.26744672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97778"
                           xFract="0.50532323"
                           y3="2.80252"
                           yFract="0.47558196"
                           z3="2.74283"
                           zFract="0.49721817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.19961"
                           xFract="0.7126653"
                           y3="4.40646"
                           yFract="0.74776733"
                           z3="3.97739"
                           zFract="0.72101828"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s4s6;s3s7;s2;s9;s2s4s10;s5s11;s4s8s12;;s2s4s6s8s10s11s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.973">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80151"
                           xFract="0.98450448"
                           y3="5.70948"
                           yFract="0.96888718"
                           z3="5.44158"
                           zFract="0.98644555"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25157"
                           xFract="0.21238889"
                           y3="1.55802"
                           yFract="0.26439283"
                           z3="1.3031"
                           zFract="0.23622499"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02206"
                           xFract="0.00374354"
                           y3="5.74586"
                           yFract="0.97506079"
                           z3="2.78942"
                           zFract="0.50566397"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35424"
                           xFract="0.22981178"
                           y3="1.40253"
                           yFract="0.2380065"
                           z3="4.26724"
                           zFract="0.77356207"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79246"
                           xFract="0.98296872"
                           y3="3.14184"
                           yFract="0.53316388"
                           z3="5.40068"
                           zFract="0.97903123"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58894"
                           xFract="0.2696399"
                           y3="4.39753"
                           yFract="0.74625192"
                           z3="1.38589"
                           zFract="0.2512331"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13459"
                           xFract="0.02283965"
                           y3="3.0321"
                           yFract="0.51454122"
                           z3="2.89619"
                           zFract="0.52501915"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66573"
                           xFract="0.282671"
                           y3="4.35895"
                           yFract="0.73970498"
                           z3="4.16218"
                           zFract="0.75451687"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.01847"
                           xFract="0.51222824"
                           y3="0.1190"
                           yFract="0.02019406"
                           z3="0.01716"
                           zFract="0.00311075"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.68458"
                           xFract="0.79496373"
                           y3="1.40017"
                           yFract="0.23760601"
                           z3="1.41862"
                           zFract="0.25716637"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.81471"
                           xFract="0.47765058"
                           y3="0.27223"
                           yFract="0.04619688"
                           z3="2.76085"
                           zFract="0.50048482"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50909"
                           xFract="0.76518343"
                           y3="1.4380"
                           yFract="0.24402568"
                           z3="4.10837"
                           zFract="0.74476224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99292"
                           xFract="0.50789245"
                           y3="2.88427"
                           yFract="0.48945477"
                           z3="5.49552"
                           zFract="0.99622375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33404"
                           xFract="0.7354778"
                           y3="4.46151"
                           yFract="0.7571092"
                           z3="1.47763"
                           zFract="0.26786366"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97473"
                           xFract="0.50480565"
                           y3="2.81009"
                           yFract="0.47686657"
                           z3="2.74244"
                           zFract="0.49714747"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20294"
                           xFract="0.71323039"
                           y3="4.41098"
                           yFract="0.74853436"
                           z3="3.98029"
                           zFract="0.72154399"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s4s6;s3s7;s2;s9;s2s4s10;s5s11;s4s8s12;;s2s4s6s8s10s11s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.974">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79921"
                           xFract="0.98411418"
                           y3="5.70954"
                           yFract="0.96889736"
                           z3="5.44173"
                           zFract="0.98647274"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25295"
                           xFract="0.21262307"
                           y3="1.55296"
                           yFract="0.26353416"
                           z3="1.29735"
                           zFract="0.23518264"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01892"
                           xFract="0.00321069"
                           y3="5.7395"
                           yFract="0.97398151"
                           z3="2.79197"
                           zFract="0.50612623"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36554"
                           xFract="0.23172937"
                           y3="1.39952"
                           yFract="0.23749571"
                           z3="4.27465"
                           zFract="0.77490535"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79666"
                           xFract="0.98368145"
                           y3="3.14384"
                           yFract="0.53350327"
                           z3="5.39429"
                           zFract="0.97787285"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58181"
                           xFract="0.26842995"
                           y3="4.3921"
                           yFract="0.74533046"
                           z3="1.38673"
                           zFract="0.25138538"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13114"
                           xFract="0.02225419"
                           y3="3.0446"
                           yFract="0.51666245"
                           z3="2.89773"
                           zFract="0.52529832"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66973"
                           xFract="0.28334979"
                           y3="4.35553"
                           yFract="0.73912461"
                           z3="4.16426"
                           zFract="0.75489393"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02346"
                           xFract="0.51307503"
                           y3="0.13131"
                           yFract="0.02228304"
                           z3="0.01737"
                           zFract="0.00314882"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.68403"
                           xFract="0.79487039"
                           y3="1.40307"
                           yFract="0.23809813"
                           z3="1.42474"
                           zFract="0.2582758"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.81046"
                           xFract="0.47692936"
                           y3="0.26472"
                           yFract="0.04492245"
                           z3="2.75816"
                           zFract="0.49999718"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.50945"
                           xFract="0.76524452"
                           y3="1.4373"
                           yFract="0.2439069"
                           z3="4.1073"
                           zFract="0.74456827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98546"
                           xFract="0.50662651"
                           y3="2.87229"
                           yFract="0.48742179"
                           z3="5.48603"
                           zFract="0.99450341"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33599"
                           xFract="0.73580871"
                           y3="4.46321"
                           yFract="0.75739769"
                           z3="1.47961"
                           zFract="0.26822259"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.97114"
                           xFract="0.50419643"
                           y3="2.81699"
                           yFract="0.47803749"
                           z3="2.74151"
                           zFract="0.49697888"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20665"
                           xFract="0.71385997"
                           y3="4.4161"
                           yFract="0.74940321"
                           z3="3.98374"
                           zFract="0.7221694"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s4s6;s3s7;s2;s9;s2s4s10;s5s10s11;s4s8s12;;s2s4s6s8s10s11s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.975">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79734"
                           xFract="0.98379684"
                           y3="5.70933"
                           yFract="0.96886172"
                           z3="5.44211"
                           zFract="0.98654163"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25488"
                           xFract="0.21295059"
                           y3="1.54765"
                           yFract="0.26263307"
                           z3="1.29155"
                           zFract="0.23413122"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01661"
                           xFract="0.00281868"
                           y3="5.73321"
                           yFract="0.97291411"
                           z3="2.79475"
                           zFract="0.50663019"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37652"
                           xFract="0.23359265"
                           y3="1.39707"
                           yFract="0.23707995"
                           z3="4.28183"
                           zFract="0.77620694"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80078"
                           xFract="0.9843806"
                           y3="3.14563"
                           yFract="0.53380703"
                           z3="5.38869"
                           zFract="0.97685769"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57472"
                           xFract="0.26722679"
                           y3="4.38685"
                           yFract="0.74443955"
                           z3="1.38725"
                           zFract="0.25147964"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12694"
                           xFract="0.02154146"
                           y3="3.05703"
                           yFract="0.51877179"
                           z3="2.89847"
                           zFract="0.52543247"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67359"
                           xFract="0.28400483"
                           y3="4.3532"
                           yFract="0.73872921"
                           z3="4.16639"
                           zFract="0.75528006"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.02824"
                           xFract="0.51388619"
                           y3="0.14337"
                           yFract="0.0243296"
                           z3="0.01807"
                           zFract="0.00327572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.68251"
                           xFract="0.79461245"
                           y3="1.40675"
                           yFract="0.23872262"
                           z3="1.4307"
                           zFract="0.25935622"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.80654"
                           xFract="0.47626415"
                           y3="0.25643"
                           yFract="0.04351565"
                           z3="2.75487"
                           zFract="0.49940077"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51011"
                           xFract="0.76535652"
                           y3="1.43684"
                           yFract="0.24382883"
                           z3="4.10617"
                           zFract="0.74436342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97851"
                           xFract="0.50544711"
                           y3="2.85971"
                           yFract="0.48528699"
                           z3="5.47733"
                           zFract="0.99292628"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33759"
                           xFract="0.73608023"
                           y3="4.46455"
                           yFract="0.75762508"
                           z3="1.48118"
                           zFract="0.2685072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96707"
                           xFract="0.50350576"
                           y3="2.82317"
                           yFract="0.47908622"
                           z3="2.74004"
                           zFract="0.4967124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21064"
                           xFract="0.71453707"
                           y3="4.42178"
                           yFract="0.7503671"
                           z3="3.98776"
                           zFract="0.72289815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s10;s5s10s11;s4s8s12;;s2s4s6s8s10s11s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.976">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79593"
                           xFract="0.98355757"
                           y3="5.70891"
                           yFract="0.96879045"
                           z3="5.44274"
                           zFract="0.98665583"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25729"
                           xFract="0.21335956"
                           y3="1.54214"
                           yFract="0.26169803"
                           z3="1.28582"
                           zFract="0.23309249"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01518"
                           xFract="0.00257602"
                           y3="5.72706"
                           yFract="0.97187047"
                           z3="2.79775"
                           zFract="0.50717402"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38705"
                           xFract="0.23537957"
                           y3="1.39516"
                           yFract="0.23675582"
                           z3="4.28862"
                           zFract="0.77743782"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80481"
                           xFract="0.98506449"
                           y3="3.14716"
                           yFract="0.53406667"
                           z3="5.38391"
                           zFract="0.97599117"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56771"
                           xFract="0.26603721"
                           y3="4.38181"
                           yFract="0.74358427"
                           z3="1.38739"
                           zFract="0.25150502"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12201"
                           xFract="0.02070485"
                           y3="3.06927"
                           yFract="0.52084889"
                           z3="2.89842"
                           zFract="0.52542341"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67733"
                           xFract="0.2846395"
                           y3="4.35204"
                           yFract="0.73853236"
                           z3="4.16859"
                           zFract="0.75567887"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03282"
                           xFract="0.5146634"
                           y3="0.15506"
                           yFract="0.02631337"
                           z3="0.01929"
                           zFract="0.00349688"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.68008"
                           xFract="0.79420009"
                           y3="1.41121"
                           yFract="0.23947948"
                           z3="1.43652"
                           zFract="0.26041127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.80296"
                           xFract="0.47565663"
                           y3="0.24741"
                           yFract="0.04198498"
                           z3="2.75098"
                           zFract="0.49869559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51109"
                           xFract="0.76552282"
                           y3="1.43666"
                           yFract="0.24379829"
                           z3="4.10493"
                           zFract="0.74413864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97217"
                           xFract="0.50437122"
                           y3="2.84661"
                           yFract="0.48306394"
                           z3="5.4695"
                           zFract="0.99150686"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33879"
                           xFract="0.73628386"
                           y3="4.46551"
                           yFract="0.75778799"
                           z3="1.48229"
                           zFract="0.26870842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.96254"
                           xFract="0.50273703"
                           y3="2.82859"
                           yFract="0.48000599"
                           z3="2.73805"
                           zFract="0.49635165"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21481"
                           xFract="0.71524471"
                           y3="4.42798"
                           yFract="0.75141923"
                           z3="3.99238"
                           zFract="0.72373566"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s10;s5s10s11;s4s8s12;;s2s4s6s8s10s11s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.977">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79498"
                           xFract="0.98339635"
                           y3="5.70832"
                           yFract="0.96869033"
                           z3="5.44362"
                           zFract="0.98681536"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2601"
                           xFract="0.21383641"
                           y3="1.53644"
                           yFract="0.26073075"
                           z3="1.28025"
                           zFract="0.23208276"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01468"
                           xFract="0.00249117"
                           y3="5.72118"
                           yFract="0.97087264"
                           z3="2.80097"
                           zFract="0.50775774"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39696"
                           xFract="0.23706128"
                           y3="1.39378"
                           yFract="0.23652164"
                           z3="4.29488"
                           zFract="0.77857263"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80872"
                           xFract="0.985728"
                           y3="3.1484"
                           yFract="0.5342771"
                           z3="5.37999"
                           zFract="0.97528056"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56085"
                           xFract="0.26487308"
                           y3="4.3770"
                           yFract="0.74276802"
                           z3="1.38707"
                           zFract="0.25144701"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11643"
                           xFract="0.01975793"
                           y3="3.08118"
                           yFract="0.52287"
                           z3="2.89756"
                           zFract="0.52526751"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68095"
                           xFract="0.28525381"
                           y3="4.35209"
                           yFract="0.73854085"
                           z3="4.17088"
                           zFract="0.756094"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.03724"
                           xFract="0.51541347"
                           y3="0.16626"
                           yFract="0.02821398"
                           z3="0.0211"
                           zFract="0.00382499"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.67678"
                           xFract="0.79364008"
                           y3="1.41645"
                           yFract="0.24036869"
                           z3="1.4422"
                           zFract="0.26144094"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.79975"
                           xFract="0.4751119"
                           y3="0.23771"
                           yFract="0.0403389"
                           z3="2.74652"
                           zFract="0.49788709"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51242"
                           xFract="0.76574852"
                           y3="1.43676"
                           yFract="0.24381526"
                           z3="4.10349"
                           zFract="0.74387759"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96651"
                           xFract="0.50341073"
                           y3="2.83313"
                           yFract="0.48077642"
                           z3="5.4626"
                           zFract="0.99025604"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33956"
                           xFract="0.73641453"
                           y3="4.46604"
                           yFract="0.75787793"
                           z3="1.48288"
                           zFract="0.26881538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95761"
                           xFract="0.50190042"
                           y3="2.83321"
                           yFract="0.48078999"
                           z3="2.73556"
                           zFract="0.49590027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21904"
                           xFract="0.71596253"
                           y3="4.43462"
                           yFract="0.75254602"
                           z3="3.9976"
                           zFract="0.72468193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s10;s5s10s11;s4s8s12;;s2s4s6s8s10s11s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.978">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7945"
                           xFract="0.9833149"
                           y3="5.70759"
                           yFract="0.96856645"
                           z3="5.44479"
                           zFract="0.98702745"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26322"
                           xFract="0.21436587"
                           y3="1.53061"
                           yFract="0.25974141"
                           z3="1.27493"
                           zFract="0.23111836"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01515"
                           xFract="0.00257092"
                           y3="5.71563"
                           yFract="0.96993082"
                           z3="2.80438"
                           zFract="0.50837591"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40614"
                           xFract="0.23861911"
                           y3="1.39292"
                           yFract="0.2363757"
                           z3="4.30044"
                           zFract="0.77958054"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8125"
                           xFract="0.98636946"
                           y3="3.14931"
                           yFract="0.53443152"
                           z3="5.37695"
                           zFract="0.97472947"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55417"
                           xFract="0.2637395"
                           y3="4.37245"
                           yFract="0.7419959"
                           z3="1.38625"
                           zFract="0.25129836"/>
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                           id="a7"
                           x3="0.11022"
                           xFract="0.01870411"
                           y3="3.09263"
                           yFract="0.52481304"
                           z3="2.89592"
                           zFract="0.52497021"/>
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                           x3="1.68446"
                           xFract="0.28584945"
                           y3="4.35339"
                           yFract="0.73876145"
                           z3="4.17328"
                           zFract="0.75652907"/>
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                           id="a9"
                           x3="3.04151"
                           xFract="0.51613808"
                           y3="0.17687"
                           yFract="0.03001448"
                           z3="0.02354"
                           zFract="0.00426731"/>
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                           id="a10"
                           x3="4.67269"
                           xFract="0.79294602"
                           y3="1.42245"
                           yFract="0.24138688"
                           z3="1.44775"
                           zFract="0.26244704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.79691"
                           xFract="0.47462996"
                           y3="0.2274"
                           yFract="0.03858932"
                           z3="2.74149"
                           zFract="0.49697525"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51411"
                           xFract="0.76603531"
                           y3="1.43714"
                           yFract="0.24387974"
                           z3="4.10181"
                           zFract="0.74357305"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96162"
                           xFract="0.50258091"
                           y3="2.81937"
                           yFract="0.47844137"
                           z3="5.4567"
                           zFract="0.98918649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33984"
                           xFract="0.73646205"
                           y3="4.46613"
                           yFract="0.7578932"
                           z3="1.4829"
                           zFract="0.268819"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.95231"
                           xFract="0.50100102"
                           y3="2.83702"
                           yFract="0.48143654"
                           z3="2.7326"
                           zFract="0.49536368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.22324"
                           xFract="0.71667526"
                           y3="4.44166"
                           yFract="0.75374069"
                           z3="4.00346"
                           zFract="0.72574423"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s10;s5s10s11;s4s8s12;;s2s4s6s8s10s11s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.979">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.7945"
                           xFract="0.9833149"
                           y3="5.70678"
                           yFract="0.96842899"
                           z3="5.44627"
                           zFract="0.98729575"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26656"
                           xFract="0.21493266"
                           y3="1.52465"
                           yFract="0.25873001"
                           z3="1.26996"
                           zFract="0.2302174"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0166"
                           xFract="0.00281699"
                           y3="5.71053"
                           yFract="0.96906536"
                           z3="2.80796"
                           zFract="0.50902489"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41444"
                           xFract="0.2400276"
                           y3="1.39255"
                           yFract="0.23631291"
                           z3="4.30515"
                           zFract="0.78043437"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81612"
                           xFract="0.98698377"
                           y3="3.14984"
                           yFract="0.53452146"
                           z3="5.37481"
                           zFract="0.97434153"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54773"
                           xFract="0.26264664"
                           y3="4.36816"
                           yFract="0.74126789"
                           z3="1.38484"
                           zFract="0.25104276"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10343"
                           xFract="0.01755186"
                           y3="3.10352"
                           yFract="0.52666105"
                           z3="2.8935"
                           zFract="0.52453151"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68787"
                           xFract="0.28642812"
                           y3="4.35595"
                           yFract="0.73919588"
                           z3="4.17582"
                           zFract="0.75698952"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.04568"
                           xFract="0.51684572"
                           y3="0.18677"
                           yFract="0.03169449"
                           z3="0.02665"
                           zFract="0.00483109"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.66788"
                           xFract="0.79212977"
                           y3="1.4292"
                           yFract="0.24253234"
                           z3="1.45319"
                           zFract="0.26343319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.79445"
                           xFract="0.4742125"
                           y3="0.21651"
                           yFract="0.03674131"
                           z3="2.73591"
                           zFract="0.49596372"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.51617"
                           xFract="0.76638489"
                           y3="1.43782"
                           yFract="0.24399514"
                           z3="4.09981"
                           zFract="0.74321049"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95758"
                           xFract="0.50189533"
                           y3="2.8055"
                           yFract="0.47608766"
                           z3="5.45182"
                           zFract="0.98830185"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33962"
                           xFract="0.73642471"
                           y3="4.46576"
                           yFract="0.75783042"
                           z3="1.48231"
                           zFract="0.26871205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94667"
                           xFract="0.50004392"
                           y3="2.84001"
                           yFract="0.48194394"
                           z3="2.72923"
                           zFract="0.49475277"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.22729"
                           xFract="0.71736254"
                           y3="4.44903"
                           yFract="0.75499137"
                           z3="4.00993"
                           zFract="0.72691711"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s10;s5s10s11;s4s8s12;;s2s4s6s8s10s11s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.980">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="5.79497"
                           xFract="0.98339466"
                           y3="5.70596"
                           yFract="0.96828984"
                           z3="5.44808"
                           zFract="0.98762386"/>
                     <atom elementType="Cu"
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                           x3="1.27004"
                           xFract="0.21552321"
                           y3="1.51858"
                           yFract="0.25769995"
                           z3="1.26543"
                           zFract="0.2293962"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01906"
                           xFract="0.00323444"
                           y3="5.70594"
                           yFract="0.96828645"
                           z3="2.81168"
                           zFract="0.50969924"/>
                     <atom elementType="Cu"
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                           x3="1.42174"
                           xFract="0.24126639"
                           y3="1.39261"
                           yFract="0.23632309"
                           z3="4.30884"
                           zFract="0.78110329"/>
                     <atom elementType="Cu"
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                           x3="5.81959"
                           xFract="0.98757262"
                           y3="3.14996"
                           yFract="0.53454182"
                           z3="5.37359"
                           zFract="0.97412037"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54156"
                           xFract="0.26159961"
                           y3="4.36416"
                           yFract="0.7405891"
                           z3="1.38281"
                           zFract="0.25067476"/>
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                           id="a7"
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                           xFract="0.01630798"
                           y3="3.11377"
                           yFract="0.52840045"
                           z3="2.89033"
                           zFract="0.52395686"/>
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                           x3="1.69119"
                           xFract="0.28699151"
                           y3="4.35976"
                           yFract="0.73984243"
                           z3="4.17852"
                           zFract="0.75747898"/>
                     <atom elementType="Cu"
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                           x3="3.04977"
                           xFract="0.51753978"
                           y3="0.19588"
                           yFract="0.03324044"
                           z3="0.03045"
                           zFract="0.00551995"/>
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                           id="a10"
                           x3="4.66242"
                           xFract="0.79120322"
                           y3="1.43668"
                           yFract="0.24380168"
                           z3="1.45853"
                           zFract="0.26440123"/>
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                           id="a11"
                           x3="2.79237"
                           xFract="0.47385953"
                           y3="0.2051"
                           yFract="0.03480505"
                           z3="2.72981"
                           zFract="0.49485791"/>
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                           id="a12"
                           x3="4.51861"
                           xFract="0.76679895"
                           y3="1.43879"
                           yFract="0.24415975"
                           z3="4.09745"
                           zFract="0.74278267"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95445"
                           xFract="0.50136417"
                           y3="2.79166"
                           yFract="0.47373904"
                           z3="5.44803"
                           zFract="0.9876148"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33886"
                           xFract="0.73629574"
                           y3="4.46491"
                           yFract="0.75768617"
                           z3="1.48109"
                           zFract="0.26849089"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.94074"
                           xFract="0.49903761"
                           y3="2.84218"
                           yFract="0.48231218"
                           z3="2.72548"
                           zFract="0.49407297"/>
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                           id="a16"
                           x3="4.23109"
                           xFract="0.71800739"
                           y3="4.45664"
                           yFract="0.75628277"
                           z3="4.01704"
                           zFract="0.728206"/>
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                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a4 a13" order="S"/>
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                     <bond atomRefs2="a6 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                  <property dictRef="cml:molmass">
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                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s10;s5s10s11;s4s8s12;;s2s4s6s8s10s11s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.981">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79593"
                           xFract="0.98355757"
                           y3="5.70516"
                           yFract="0.96815408"
                           z3="5.45026"
                           zFract="0.98801905"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27357"
                           xFract="0.21612225"
                           y3="1.51243"
                           yFract="0.2566563"
                           z3="1.26142"
                           zFract="0.22866927"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02252"
                           xFract="0.0038216"
                           y3="5.70196"
                           yFract="0.96761105"
                           z3="2.8155"
                           zFract="0.51039173"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42793"
                           xFract="0.24231683"
                           y3="1.39306"
                           yFract="0.23639946"
                           z3="4.31138"
                           zFract="0.78156374"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82289"
                           xFract="0.98813262"
                           y3="3.14964"
                           yFract="0.53448752"
                           z3="5.37328"
                           zFract="0.97406417"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53572"
                           xFract="0.26060857"
                           y3="4.36047"
                           yFract="0.73996292"
                           z3="1.38009"
                           zFract="0.25018168"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08827"
                           xFract="0.01497924"
                           y3="3.1233"
                           yFract="0.53001768"
                           z3="2.88645"
                           zFract="0.52325349"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69444"
                           xFract="0.28754303"
                           y3="4.3648"
                           yFract="0.74069771"
                           z3="4.1814"
                           zFract="0.75800106"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05381"
                           xFract="0.51822536"
                           y3="0.20411"
                           yFract="0.03463705"
                           z3="0.03497"
                           zFract="0.00633934"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.6564"
                           xFract="0.79018164"
                           y3="1.44485"
                           yFract="0.24518811"
                           z3="1.46378"
                           zFract="0.26535294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.79069"
                           xFract="0.47357443"
                           y3="0.19322"
                           yFract="0.03278904"
                           z3="2.72322"
                           zFract="0.49366328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52145"
                           xFract="0.7672809"
                           y3="1.44003"
                           yFract="0.24437017"
                           z3="4.09469"
                           zFract="0.74228234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95232"
                           xFract="0.50100272"
                           y3="2.77801"
                           yFract="0.47142266"
                           z3="5.44533"
                           zFract="0.98712534"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33755"
                           xFract="0.73607344"
                           y3="4.46357"
                           yFract="0.75745878"
                           z3="1.47923"
                           zFract="0.26815371"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.93453"
                           xFract="0.49798379"
                           y3="2.84354"
                           yFract="0.48254297"
                           z3="2.72141"
                           zFract="0.49333517"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23455"
                           xFract="0.71859455"
                           y3="4.46444"
                           yFract="0.75760641"
                           z3="4.02476"
                           zFract="0.72960548"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s10;s5s10s11;s4s8s12;;s2s4s6s8s10s11s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.982">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79737"
                           xFract="0.98380193"
                           y3="5.70447"
                           yFract="0.96803699"
                           z3="5.45282"
                           zFract="0.98848313"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27706"
                           xFract="0.21671449"
                           y3="1.5062"
                           yFract="0.25559909"
                           z3="1.25801"
                           zFract="0.22805111"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02697"
                           xFract="0.00457675"
                           y3="5.69866"
                           yFract="0.96705105"
                           z3="2.81937"
                           zFract="0.51109328"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43291"
                           xFract="0.24316192"
                           y3="1.39384"
                           yFract="0.23653182"
                           z3="4.3126"
                           zFract="0.7817849"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82602"
                           xFract="0.98866378"
                           y3="3.14884"
                           yFract="0.53435176"
                           z3="5.37388"
                           zFract="0.97417294"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53025"
                           xFract="0.25968032"
                           y3="4.35708"
                           yFract="0.73938764"
                           z3="1.37664"
                           zFract="0.24955627"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07999"
                           xFract="0.01357414"
                           y3="3.13204"
                           yFract="0.53150084"
                           z3="2.88192"
                           zFract="0.5224323"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69761"
                           xFract="0.28808097"
                           y3="4.37102"
                           yFract="0.74175323"
                           z3="4.1845"
                           zFract="0.75856303"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.05782"
                           xFract="0.51890585"
                           y3="0.21136"
                           yFract="0.03586736"
                           z3="0.04022"
                           zFract="0.00729105"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64989"
                           xFract="0.7890769"
                           y3="1.45368"
                           yFract="0.24668655"
                           z3="1.46894"
                           zFract="0.26628834"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.78942"
                           xFract="0.47335892"
                           y3="0.18093"
                           yFract="0.03070345"
                           z3="2.71617"
                           zFract="0.49238526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52469"
                           xFract="0.76783072"
                           y3="1.44152"
                           yFract="0.24462302"
                           z3="4.09147"
                           zFract="0.74169862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95125"
                           xFract="0.50082114"
                           y3="2.76472"
                           yFract="0.46916738"
                           z3="5.44375"
                           zFract="0.98683892"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33568"
                           xFract="0.7357561"
                           y3="4.46174"
                           yFract="0.75714823"
                           z3="1.4767"
                           zFract="0.26769507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92808"
                           xFract="0.49688924"
                           y3="2.84412"
                           yFract="0.4826414"
                           z3="2.71708"
                           zFract="0.49255023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23756"
                           xFract="0.71910534"
                           y3="4.47236"
                           yFract="0.75895042"
                           z3="4.03308"
                           zFract="0.73111372"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s4s8s12;;s2s4s6s8s10s11s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.983">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.79928"
                           xFract="0.98412606"
                           y3="5.70393"
                           yFract="0.96794535"
                           z3="5.45581"
                           zFract="0.98902515"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28043"
                           xFract="0.21728637"
                           y3="1.49992"
                           yFract="0.25453338"
                           z3="1.25529"
                           zFract="0.22755803"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03241"
                           xFract="0.00549991"
                           y3="5.69609"
                           yFract="0.96661492"
                           z3="2.82324"
                           zFract="0.51179483"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43659"
                           xFract="0.24378641"
                           y3="1.39492"
                           yFract="0.2367151"
                           z3="4.31239"
                           zFract="0.78174683"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82896"
                           xFract="0.98916269"
                           y3="3.14754"
                           yFract="0.53413116"
                           z3="5.37537"
                           zFract="0.97444305"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52517"
                           xFract="0.25881826"
                           y3="4.35402"
                           yFract="0.73886836"
                           z3="1.37242"
                           zFract="0.24879127"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0713"
                           xFract="0.01209947"
                           y3="3.13996"
                           yFract="0.53284484"
                           z3="2.87676"
                           zFract="0.5214969"/>
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                           id="a8"
                           x3="1.70071"
                           xFract="0.28860704"
                           y3="4.37836"
                           yFract="0.74299881"
                           z3="4.18783"
                           zFract="0.75916669"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06185"
                           xFract="0.51958974"
                           y3="0.21757"
                           yFract="0.03692119"
                           z3="0.04618"
                           zFract="0.00837148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.64297"
                           xFract="0.78790259"
                           y3="1.46313"
                           yFract="0.24829019"
                           z3="1.47402"
                           zFract="0.26720924"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.78857"
                           xFract="0.47321467"
                           y3="0.16828"
                           yFract="0.02855677"
                           z3="2.70869"
                           zFract="0.49102929"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.52833"
                           xFract="0.76844842"
                           y3="1.44324"
                           yFract="0.2449149"
                           z3="4.08777"
                           zFract="0.74102788"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95128"
                           xFract="0.50082623"
                           y3="2.75194"
                           yFract="0.46699864"
                           z3="5.44331"
                           zFract="0.98675916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33324"
                           xFract="0.73534204"
                           y3="4.45942"
                           yFract="0.75675453"
                           z3="1.47351"
                           zFract="0.26711679"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.92141"
                           xFract="0.49575735"
                           y3="2.84393"
                           yFract="0.48260915"
                           z3="2.71257"
                           zFract="0.49173266"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24006"
                           xFract="0.71952958"
                           y3="4.48033"
                           yFract="0.76030292"
                           z3="4.04198"
                           zFract="0.73272711"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s4s8s12;;s2s4s6s8s10s11s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.984">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80167"
                           xFract="0.98453163"
                           y3="5.70362"
                           yFract="0.96789275"
                           z3="5.45924"
                           zFract="0.98964694"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28359"
                           xFract="0.21782262"
                           y3="1.4936"
                           yFract="0.25346089"
                           z3="1.25332"
                           zFract="0.22720091"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03878"
                           xFract="0.00658089"
                           y3="5.69432"
                           yFract="0.96631456"
                           z3="2.82706"
                           zFract="0.51248732"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43891"
                           xFract="0.24418011"
                           y3="1.39621"
                           yFract="0.23693401"
                           z3="4.31062"
                           zFract="0.78142597"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83171"
                           xFract="0.98962936"
                           y3="3.14571"
                           yFract="0.53382061"
                           z3="5.37771"
                           zFract="0.97486724"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52054"
                           xFract="0.25803255"
                           y3="4.35126"
                           yFract="0.7384"
                           z3="1.3674"
                           zFract="0.24788125"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06225"
                           xFract="0.0105637"
                           y3="3.14703"
                           yFract="0.53404461"
                           z3="2.87105"
                           zFract="0.52046179"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70375"
                           xFract="0.28912292"
                           y3="4.38674"
                           yFract="0.74442088"
                           z3="4.19143"
                           zFract="0.75981929"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06589"
                           xFract="0.52027532"
                           y3="0.22268"
                           yFract="0.03778834"
                           z3="0.05283"
                           zFract="0.00957698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.63574"
                           xFract="0.78667568"
                           y3="1.47318"
                           yFract="0.24999566"
                           z3="1.47903"
                           zFract="0.26811745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.78816"
                           xFract="0.4731451"
                           y3="0.15532"
                           yFract="0.02635749"
                           z3="2.70083"
                           zFract="0.48960444"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53235"
                           xFract="0.7691306"
                           y3="1.44517"
                           yFract="0.24524242"
                           z3="4.08358"
                           zFract="0.74026832"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95247"
                           xFract="0.50102817"
                           y3="2.73984"
                           yFract="0.46494529"
                           z3="5.44401"
                           zFract="0.98688606"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.33025"
                           xFract="0.73483464"
                           y3="4.4566"
                           yFract="0.75627598"
                           z3="1.46967"
                           zFract="0.26642068"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.91453"
                           xFract="0.49458983"
                           y3="2.84302"
                           yFract="0.48245473"
                           z3="2.70793"
                           zFract="0.49089152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24198"
                           xFract="0.7198554"
                           y3="4.48827"
                           yFract="0.76165032"
                           z3="4.05144"
                           zFract="0.73444201"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s4s8s12;;s2s4s6s8s10s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.985">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80452"
                           xFract="0.98501527"
                           y3="5.7036"
                           yFract="0.96788935"
                           z3="5.46314"
                           zFract="0.99035393"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28647"
                           xFract="0.21831135"
                           y3="1.48725"
                           yFract="0.25238331"
                           z3="1.25215"
                           zFract="0.22698881"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04604"
                           xFract="0.00781289"
                           y3="5.69339"
                           yFract="0.96615674"
                           z3="2.83076"
                           zFract="0.51315805"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43983"
                           xFract="0.24433623"
                           y3="1.39769"
                           yFract="0.23718516"
                           z3="4.30722"
                           zFract="0.78080962"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83427"
                           xFract="0.99006379"
                           y3="3.14334"
                           yFract="0.53341842"
                           z3="5.38088"
                           zFract="0.9754419"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51639"
                           xFract="0.25732831"
                           y3="4.34884"
                           yFract="0.73798933"
                           z3="1.36155"
                           zFract="0.24682076"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05291"
                           xFract="0.00897872"
                           y3="3.15321"
                           yFract="0.53509334"
                           z3="2.86485"
                           zFract="0.51933786"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70672"
                           xFract="0.28962692"
                           y3="4.39606"
                           yFract="0.74600247"
                           z3="4.19532"
                           zFract="0.76052447"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.06996"
                           xFract="0.52096599"
                           y3="0.22665"
                           yFract="0.03846205"
                           z3="0.06015"
                           zFract="0.01090395"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.62826"
                           xFract="0.78540634"
                           y3="1.48375"
                           yFract="0.25178937"
                           z3="1.48396"
                           zFract="0.26901116"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.78821"
                           xFract="0.47315358"
                           y3="0.14213"
                           yFract="0.02411917"
                           z3="2.69263"
                           zFract="0.48811795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.53675"
                           xFract="0.76987727"
                           y3="1.44727"
                           yFract="0.24559878"
                           z3="4.07889"
                           zFract="0.73941812"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95484"
                           xFract="0.50143036"
                           y3="2.72858"
                           yFract="0.46303449"
                           z3="5.44583"
                           zFract="0.98721598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.3267"
                           xFract="0.73423222"
                           y3="4.45329"
                           yFract="0.75571428"
                           z3="1.46517"
                           zFract="0.26560492"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90745"
                           xFract="0.49338837"
                           y3="2.84142"
                           yFract="0.48218321"
                           z3="2.70325"
                           zFract="0.49004314"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24326"
                           xFract="0.72007262"
                           y3="4.49612"
                           yFract="0.76298245"
                           z3="4.06141"
                           zFract="0.73624936"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s4s8s12;;s2s4s6s8s10s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.986">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.80781"
                           xFract="0.98557358"
                           y3="5.70391"
                           yFract="0.96794196"
                           z3="5.46752"
                           zFract="0.99114793"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28898"
                           xFract="0.21873729"
                           y3="1.4809"
                           yFract="0.25130573"
                           z3="1.25184"
                           zFract="0.22693262"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05412"
                           xFract="0.00918405"
                           y3="5.69332"
                           yFract="0.96614486"
                           z3="2.83429"
                           zFract="0.51379797"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43933"
                           xFract="0.24425138"
                           y3="1.3993"
                           yFract="0.23745837"
                           z3="4.30212"
                           zFract="0.77988509"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83662"
                           xFract="0.99046258"
                           y3="3.14042"
                           yFract="0.53292291"
                           z3="5.38483"
                           zFract="0.97615795"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51277"
                           xFract="0.256714"
                           y3="4.34673"
                           yFract="0.73763127"
                           z3="1.35486"
                           zFract="0.24560801"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04335"
                           xFract="0.00735641"
                           y3="3.1585"
                           yFract="0.53599104"
                           z3="2.85823"
                           zFract="0.51813779"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70963"
                           xFract="0.29012074"
                           y3="4.40622"
                           yFract="0.7477266"
                           z3="4.19952"
                           zFract="0.76128584"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07404"
                           xFract="0.52165835"
                           y3="0.22945"
                           yFract="0.0389372"
                           z3="0.06805"
                           zFract="0.01233605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.62065"
                           xFract="0.78411493"
                           y3="1.49479"
                           yFract="0.25366283"
                           z3="1.4888"
                           zFract="0.26988855"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.78873"
                           xFract="0.47324183"
                           y3="0.12878"
                           yFract="0.0218537"
                           z3="2.68414"
                           zFract="0.48657889"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.54148"
                           xFract="0.77067995"
                           y3="1.44949"
                           yFract="0.24597551"
                           z3="4.0737"
                           zFract="0.73847729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.95839"
                           xFract="0.50203278"
                           y3="2.7183"
                           yFract="0.46129"
                           z3="5.44875"
                           zFract="0.98774532"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.32262"
                           xFract="0.73353985"
                           y3="4.44949"
                           yFract="0.75506943"
                           z3="1.46005"
                           zFract="0.26467677"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.90017"
                           xFract="0.49215297"
                           y3="2.83918"
                           yFract="0.48180309"
                           z3="2.69862"
                           zFract="0.48920381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24387"
                           xFract="0.72017613"
                           y3="4.5038"
                           yFract="0.76428573"
                           z3="4.07184"
                           zFract="0.73814011"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
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                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
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                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s4s8s12;;s2s4s6s8s10s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.987">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81153"
                           xFract="0.98620486"
                           y3="5.70463"
                           yFract="0.96806414"
                           z3="5.4724"
                           zFract="0.99203257"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29108"
                           xFract="0.21909366"
                           y3="1.47459"
                           yFract="0.25023493"
                           z3="1.2524"
                           zFract="0.22703413"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06291"
                           xFract="0.0106757"
                           y3="5.69413"
                           yFract="0.96628231"
                           z3="2.83756"
                           zFract="0.51439075"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43743"
                           xFract="0.24392896"
                           y3="1.40101"
                           yFract="0.23774856"
                           z3="4.29531"
                           zFract="0.77865058"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83878"
                           xFract="0.99082913"
                           y3="3.13693"
                           yFract="0.53233066"
                           z3="5.3895"
                           zFract="0.97700452"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50971"
                           xFract="0.25619473"
                           y3="4.34496"
                           yFract="0.7373309"
                           z3="1.34735"
                           zFract="0.2442466"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03366"
                           xFract="0.00571203"
                           y3="3.16289"
                           yFract="0.53673602"
                           z3="2.85128"
                           zFract="0.5168779"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71246"
                           xFract="0.29060099"
                           y3="4.41707"
                           yFract="0.74956782"
                           z3="4.20404"
                           zFract="0.76210522"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.07811"
                           xFract="0.52234902"
                           y3="0.23105"
                           yFract="0.03920872"
                           z3="0.07646"
                           zFract="0.01386061"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.6130"
                           xFract="0.78281675"
                           y3="1.50622"
                           yFract="0.25560248"
                           z3="1.49353"
                           zFract="0.270746"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.78975"
                           xFract="0.47341492"
                           y3="0.11537"
                           yFract="0.01957806"
                           z3="2.67544"
                           zFract="0.48500176"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.5465"
                           xFract="0.77153183"
                           y3="1.45178"
                           yFract="0.24636412"
                           z3="4.06803"
                           zFract="0.73744943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96311"
                           xFract="0.50283376"
                           y3="2.70913"
                           yFract="0.45973387"
                           z3="5.45273"
                           zFract="0.98846681"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31805"
                           xFract="0.73276433"
                           y3="4.44521"
                           yFract="0.75434312"
                           z3="1.45433"
                           zFract="0.26363985"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.89271"
                           xFract="0.49088702"
                           y3="2.83636"
                           yFract="0.48132454"
                           z3="2.69412"
                           zFract="0.48838806"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.2438"
                           xFract="0.72016425"
                           y3="4.51124"
                           yFract="0.76554828"
                           z3="4.08267"
                           zFract="0.74010336"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s4s8s12;;s2s4s6s8s10s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.988">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.81561"
                           xFract="0.98689722"
                           y3="5.70581"
                           yFract="0.96826439"
                           z3="5.47778"
                           zFract="0.99300786"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29269"
                           xFract="0.21936687"
                           y3="1.46834"
                           yFract="0.24917432"
                           z3="1.25385"
                           zFract="0.22729699"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07232"
                           xFract="0.01227256"
                           y3="5.69579"
                           yFract="0.96656401"
                           z3="2.84053"
                           zFract="0.51492915"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4342"
                           xFract="0.24338083"
                           y3="1.40281"
                           yFract="0.23805401"
                           z3="4.28682"
                           zFract="0.77711152"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84072"
                           xFract="0.99115834"
                           y3="3.13287"
                           yFract="0.53164169"
                           z3="5.39481"
                           zFract="0.97796712"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50726"
                           xFract="0.25577897"
                           y3="4.3435"
                           yFract="0.73708314"
                           z3="1.33906"
                           zFract="0.24274379"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02393"
                           xFract="0.00406087"
                           y3="3.16641"
                           yFract="0.53733336"
                           z3="2.84407"
                           zFract="0.51557088"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71518"
                           xFract="0.29106257"
                           y3="4.42848"
                           yFract="0.75150408"
                           z3="4.2089"
                           zFract="0.76298624"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08213"
                           xFract="0.52303121"
                           y3="0.23148"
                           yFract="0.03928169"
                           z3="0.08529"
                           zFract="0.01546131"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.60541"
                           xFract="0.78152874"
                           y3="1.51793"
                           yFract="0.25758964"
                           z3="1.49814"
                           zFract="0.2715817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.79127"
                           xFract="0.47367286"
                           y3="0.1020"
                           yFract="0.01730919"
                           z3="2.66659"
                           zFract="0.48339744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55177"
                           xFract="0.77242614"
                           y3="1.45409"
                           yFract="0.24675612"
                           z3="4.06194"
                           zFract="0.73634544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.96894"
                           xFract="0.5038231"
                           y3="2.7012"
                           yFract="0.45838816"
                           z3="5.45768"
                           zFract="0.98936414"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.31304"
                           xFract="0.73191414"
                           y3="4.44046"
                           yFract="0.75353706"
                           z3="1.44806"
                           zFract="0.26250323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.88506"
                           xFract="0.48958883"
                           y3="2.83303"
                           yFract="0.48075945"
                           z3="2.68985"
                           zFract="0.48761399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24305"
                           xFract="0.72003698"
                           y3="4.51837"
                           yFract="0.76675823"
                           z3="4.0938"
                           zFract="0.742121"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s4s8s12;;s2s4s6s8s10s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.989">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82001"
                           xFract="0.98764389"
                           y3="5.70748"
                           yFract="0.96854778"
                           z3="5.48362"
                           zFract="0.99406653"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29377"
                           xFract="0.21955015"
                           y3="1.46222"
                           yFract="0.24813577"
                           z3="1.25619"
                           zFract="0.22772118"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0822"
                           xFract="0.01394917"
                           y3="5.69828"
                           yFract="0.96698656"
                           z3="2.84311"
                           zFract="0.51539685"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42972"
                           xFract="0.24262058"
                           y3="1.40468"
                           yFract="0.23837135"
                           z3="4.27674"
                           zFract="0.77528422"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84243"
                           xFract="0.99144852"
                           y3="3.12827"
                           yFract="0.53086108"
                           z3="5.40067"
                           zFract="0.97902941"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50546"
                           xFract="0.25547351"
                           y3="4.34234"
                           yFract="0.73688629"
                           z3="1.33003"
                           zFract="0.24110684"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01428"
                           xFract="0.00242329"
                           y3="3.1691"
                           yFract="0.53778984"
                           z3="2.83671"
                           zFract="0.51423666"/>
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                           id="a8"
                           x3="1.71778"
                           xFract="0.29150378"
                           y3="4.44027"
                           yFract="0.75350481"
                           z3="4.21409"
                           zFract="0.76392708"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08606"
                           xFract="0.52369812"
                           y3="0.23079"
                           yFract="0.03916459"
                           z3="0.0944"
                           zFract="0.01711276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59799"
                           xFract="0.78026958"
                           y3="1.5298"
                           yFract="0.25960396"
                           z3="1.50259"
                           zFract="0.27238839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.79333"
                           xFract="0.47402244"
                           y3="0.08878"
                           yFract="0.01506579"
                           z3="2.65769"
                           zFract="0.48178405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.55722"
                           xFract="0.77335099"
                           y3="1.45635"
                           yFract="0.24713964"
                           z3="4.05548"
                           zFract="0.73517438"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.97579"
                           xFract="0.50498553"
                           y3="2.69458"
                           yFract="0.45726476"
                           z3="5.46352"
                           zFract="0.99042281"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30764"
                           xFract="0.73099777"
                           y3="4.43526"
                           yFract="0.75265463"
                           z3="1.44128"
                           zFract="0.26127416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.87725"
                           xFract="0.48826349"
                           y3="2.82927"
                           yFract="0.48012138"
                           z3="2.68591"
                           zFract="0.48689975"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.24165"
                           xFract="0.7197994"
                           y3="4.52511"
                           yFract="0.76790199"
                           z3="4.10514"
                           zFract="0.74417671"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s4s8s12;;s2s4s6s8s10s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.990">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82465"
                           xFract="0.98843129"
                           y3="5.70968"
                           yFract="0.96892112"
                           z3="5.48991"
                           zFract="0.99520677"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2943"
                           xFract="0.21964009"
                           y3="1.45626"
                           yFract="0.24712437"
                           z3="1.25938"
                           zFract="0.22829946"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09241"
                           xFract="0.01568179"
                           y3="5.70151"
                           yFract="0.96753468"
                           z3="2.84525"
                           zFract="0.51578479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42411"
                           xFract="0.24166858"
                           y3="1.40662"
                           yFract="0.23870056"
                           z3="4.2652"
                           zFract="0.77319226"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84392"
                           xFract="0.99170137"
                           y3="3.12313"
                           yFract="0.52998883"
                           z3="5.40699"
                           zFract="0.9801751"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50433"
                           xFract="0.25528175"
                           y3="4.34147"
                           yFract="0.73673865"
                           z3="1.32035"
                           zFract="0.23935206"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00482"
                           xFract="0.00081794"
                           y3="3.17101"
                           yFract="0.53811397"
                           z3="2.82929"
                           zFract="0.51289157"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72023"
                           xFract="0.29191954"
                           y3="4.45228"
                           yFract="0.75554289"
                           z3="4.21962"
                           zFract="0.76492955"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.08985"
                           xFract="0.52434128"
                           y3="0.22903"
                           yFract="0.03886593"
                           z3="0.10367"
                           zFract="0.01879322"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.59084"
                           xFract="0.77905624"
                           y3="1.54169"
                           yFract="0.26162167"
                           z3="1.50685"
                           zFract="0.27316064"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.79592"
                           xFract="0.47446195"
                           y3="0.07583"
                           yFract="0.0128682"
                           z3="2.64882"
                           zFract="0.48017611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56276"
                           xFract="0.77429112"
                           y3="1.45852"
                           yFract="0.24750789"
                           z3="4.04872"
                           zFract="0.73394893"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.98356"
                           xFract="0.50630408"
                           y3="2.68936"
                           yFract="0.45637894"
                           z3="5.47011"
                           zFract="0.99161744"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.30192"
                           xFract="0.7300271"
                           y3="4.42962"
                           yFract="0.75169753"
                           z3="1.43406"
                           zFract="0.25996532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86929"
                           xFract="0.48691269"
                           y3="2.82519"
                           yFract="0.47942901"
                           z3="2.6824"
                           zFract="0.48626346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23966"
                           xFract="0.7194617"
                           y3="4.53138"
                           yFract="0.768966"
                           z3="4.11656"
                           zFract="0.74624691"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" 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"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s2s3s4s6;s3s7;s2;s9;s2s4s9s10;s5s10s11;s4s8s12;;s2s4s6s8s10s12s14;s1s5s8s13s14s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.991">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.82945"
                           xFract="0.98924584"
                           y3="5.71244"
                           yFract="0.96938948"
                           z3="5.49658"
                           zFract="0.99641591"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29427"
                           xFract="0.21963499"
                           y3="1.45055"
                           yFract="0.24615539"
                           z3="1.26337"
                           zFract="0.22902277"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10279"
                           xFract="0.01744325"
                           y3="5.70542"
                           yFract="0.9681982"
                           z3="2.84689"
                           zFract="0.51608209"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41754"
                           xFract="0.24055366"
                           y3="1.40864"
                           yFract="0.23904335"
                           z3="4.25236"
                           zFract="0.77086464"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84517"
                           xFract="0.9919135"
                           y3="3.11748"
                           yFract="0.52903003"
                           z3="5.41364"
                           zFract="0.98138061"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5039"
                           xFract="0.25520878"
                           y3="4.34087"
                           yFract="0.73663684"
                           z3="1.31012"
                           zFract="0.23749757"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88851"
                           xFract="0.99926821"
                           y3="3.17223"
                           yFract="0.538321"
                           z3="2.82193"
                           zFract="0.51155736"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72251"
                           xFract="0.29230645"
                           y3="4.46432"
                           yFract="0.75758605"
                           z3="4.22545"
                           zFract="0.76598641"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09343"
                           xFract="0.5249488"
                           y3="0.22632"
                           yFract="0.03840605"
                           z3="0.11294"
                           zFract="0.02047368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.58407"
                           xFract="0.77790738"
                           y3="1.55344"
                           yFract="0.26361562"
                           z3="1.51087"
                           zFract="0.27388938"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.79906"
                           xFract="0.47499481"
                           y3="0.06328"
                           yFract="0.01073849"
                           z3="2.6401"
                           zFract="0.47859535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.56831"
                           xFract="0.77523294"
                           y3="1.46052"
                           yFract="0.24784728"
                           z3="4.04176"
                           zFract="0.73268723"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.99207"
                           xFract="0.50774821"
                           y3="2.68553"
                           yFract="0.455729"
                           z3="5.4773"
                           zFract="0.99292084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.29599"
                           xFract="0.72902079"
                           y3="4.42357"
                           yFract="0.75067086"
                           z3="1.42648"
                           zFract="0.25859123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.86118"
                           xFract="0.48553644"
                           y3="2.82087"
                           yFract="0.47869592"
                           z3="2.67943"
                           zFract="0.48572506"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23715"
                           xFract="0.71903576"
                           y3="4.53711"
                           yFract="0.76993837"
                           z3="4.12794"
                           zFract="0.74830987"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s5;s3;s2;s7s9;s2s4s9s10;s5s7s10s11;s4s8s12;s7;s2s4s6s8s10s12s14;s1s5s7s8s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.992">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.8343"
                           xFract="0.99006888"
                           y3="5.71575"
                           yFract="0.96995118"
                           z3="5.50357"
                           zFract="0.99768305"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29368"
                           xFract="0.21953487"
                           y3="1.44514"
                           yFract="0.24523733"
                           z3="1.2681"
                           zFract="0.22988022"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11315"
                           xFract="0.01920133"
                           y3="5.70988"
                           yFract="0.96895506"
                           z3="2.84797"
                           zFract="0.51627787"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4102"
                           xFract="0.23930808"
                           y3="1.41077"
                           yFract="0.23940481"
                           z3="4.23844"
                           zFract="0.76834123"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84618"
                           xFract="0.99208489"
                           y3="3.11139"
                           yFract="0.52799657"
                           z3="5.4205"
                           zFract="0.98262418"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50419"
                           xFract="0.25525799"
                           y3="4.34049"
                           yFract="0.73657235"
                           z3="1.29947"
                           zFract="0.23556695"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.87985"
                           xFract="0.99779862"
                           y3="3.17285"
                           yFract="0.53842621"
                           z3="2.81474"
                           zFract="0.51025396"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72456"
                           xFract="0.29265433"
                           y3="4.47618"
                           yFract="0.75959867"
                           z3="4.23156"
                           zFract="0.76709403"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09673"
                           xFract="0.5255088"
                           y3="0.2228"
                           yFract="0.03780871"
                           z3="0.12207"
                           zFract="0.02212876"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57779"
                           xFract="0.77684168"
                           y3="1.56488"
                           yFract="0.26555696"
                           z3="1.51461"
                           zFract="0.27456737"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.80272"
                           xFract="0.4756159"
                           y3="0.05125"
                           yFract="0.00869702"
                           z3="2.63164"
                           zFract="0.47706173"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57377"
                           xFract="0.77615949"
                           y3="1.46229"
                           yFract="0.24814765"
                           z3="4.0347"
                           zFract="0.73140739"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.00116"
                           xFract="0.50929077"
                           y3="2.68311"
                           yFract="0.45531833"
                           z3="5.48493"
                           zFract="0.994304"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28994"
                           xFract="0.72799412"
                           y3="4.41713"
                           yFract="0.749578"
                           z3="1.41863"
                           zFract="0.25716818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.85297"
                           xFract="0.48414322"
                           y3="2.81642"
                           yFract="0.47794076"
                           z3="2.67708"
                           zFract="0.48529906"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23421"
                           xFract="0.71853685"
                           y3="4.54222"
                           yFract="0.77080552"
                           z3="4.13915"
                           zFract="0.75034201"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s5;s3;s2;s7s9;s2s4s9s10;s5s7s10s11;s4s8s12;s7;s2s4s6s8s10s12s14;s1s5s7s8s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.993">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.83911"
                           xFract="0.99088513"
                           y3="5.71963"
                           yFract="0.97060961"
                           z3="5.51083"
                           zFract="0.99899914"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29256"
                           xFract="0.21934481"
                           y3="1.4401"
                           yFract="0.24438205"
                           z3="1.27348"
                           zFract="0.2308555"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12331"
                           xFract="0.02092546"
                           y3="5.71476"
                           yFract="0.96978318"
                           z3="2.84844"
                           zFract="0.51636307"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40228"
                           xFract="0.23796407"
                           y3="1.41304"
                           yFract="0.23979002"
                           z3="4.22367"
                           zFract="0.76566373"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84694"
                           xFract="0.99221386"
                           y3="3.1049"
                           yFract="0.52689523"
                           z3="5.42745"
                           zFract="0.98388407"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5052"
                           xFract="0.25542939"
                           y3="4.34032"
                           yFract="0.7365435"
                           z3="1.28855"
                           zFract="0.23358738"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.87179"
                           xFract="0.99643086"
                           y3="3.17299"
                           yFract="0.53844997"
                           z3="2.80783"
                           zFract="0.50900132"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72638"
                           xFract="0.29296319"
                           y3="4.4877"
                           yFract="0.76155359"
                           z3="4.23791"
                           zFract="0.76824515"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.09968"
                           xFract="0.52600941"
                           y3="0.21861"
                           yFract="0.03709767"
                           z3="0.13088"
                           zFract="0.02372583"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.57209"
                           xFract="0.7758744"
                           y3="1.57585"
                           yFract="0.26741855"
                           z3="1.51802"
                           zFract="0.27518553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.80689"
                           xFract="0.47632354"
                           y3="0.03988"
                           yFract="0.00676756"
                           z3="2.62358"
                           zFract="0.47560062"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.57904"
                           xFract="0.7770538"
                           y3="1.46379"
                           yFract="0.24840219"
                           z3="4.02764"
                           zFract="0.73012756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.01063"
                           xFract="0.51089781"
                           y3="2.68204"
                           yFract="0.45513675"
                           z3="5.49282"
                           zFract="0.9957343"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.28386"
                           xFract="0.72696235"
                           y3="4.41033"
                           yFract="0.74842406"
                           z3="1.4106"
                           zFract="0.25571251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.84469"
                           xFract="0.48273812"
                           y3="2.81197"
                           yFract="0.47718561"
                           z3="2.67543"
                           zFract="0.48499995"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.23096"
                           xFract="0.71798533"
                           y3="4.54667"
                           yFract="0.77156068"
                           z3="4.15006"
                           zFract="0.75231977"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a16" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s3;s5;s3;s2;s7s9;s2s4s9s10;s5s7s10s11;s4s8s12;s7;s2s4s6s8s10s12s14;s1s5s7s8s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.994">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.84376"
                           xFract="0.99167422"
                           y3="5.72403"
                           yFract="0.97135628"
                           z3="0.00191"
                           zFract="0.00034624"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29095"
                           xFract="0.2190716"
                           y3="1.43552"
                           yFract="0.24360483"
                           z3="1.27941"
                           zFract="0.23193049"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1331"
                           xFract="0.0225868"
                           y3="5.71991"
                           yFract="0.97065713"
                           z3="2.84825"
                           zFract="0.51632863"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39398"
                           xFract="0.23655558"
                           y3="1.41547"
                           yFract="0.24020239"
                           z3="4.20832"
                           zFract="0.7628811"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84746"
                           xFract="0.9923021"
                           y3="3.09808"
                           yFract="0.52573789"
                           z3="5.43438"
                           zFract="0.98514034"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50693"
                           xFract="0.25572297"
                           y3="4.34031"
                           yFract="0.73654181"
                           z3="1.27749"
                           zFract="0.23158243"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.86444"
                           xFract="0.99518358"
                           y3="3.17276"
                           yFract="0.53841094"
                           z3="2.80128"
                           zFract="0.50781394"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72791"
                           xFract="0.29322282"
                           y3="4.49869"
                           yFract="0.76341857"
                           z3="4.24444"
                           zFract="0.7694289"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10223"
                           xFract="0.52644214"
                           y3="0.21395"
                           yFract="0.03630688"
                           z3="0.13921"
                           zFract="0.02523588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.56703"
                           xFract="0.77501573"
                           y3="1.58617"
                           yFract="0.26916983"
                           z3="1.52106"
                           zFract="0.27573662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.81154"
                           xFract="0.47711264"
                           y3="0.02927"
                           yFract="0.00496706"
                           z3="2.61602"
                           zFract="0.47423015"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58403"
                           xFract="0.7779006"
                           y3="1.46495"
                           yFract="0.24859904"
                           z3="4.0207"
                           zFract="0.72886949"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02026"
                           xFract="0.512532"
                           y3="2.68225"
                           yFract="0.45517239"
                           z3="5.50076"
                           zFract="0.99717365"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27788"
                           xFract="0.72594756"
                           y3="4.40322"
                           yFract="0.7472175"
                           z3="1.4025"
                           zFract="0.25424415"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.83638"
                           xFract="0.48132793"
                           y3="2.8076"
                           yFract="0.47644403"
                           z3="2.67454"
                           zFract="0.48483861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.22752"
                           xFract="0.71740157"
                           y3="4.55039"
                           yFract="0.77219196"
                           z3="4.16055"
                           zFract="0.75422139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s5;s3;s2;s7s9;s2s4s9s10;s5s7s10s11;s4s8s12;s1s7;s2s4s6s8s10s12s14;s5s7s8s13s15;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.995">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="5.84815"
                           xFract="0.9924192"
                           y3="5.72895"
                           yFract="0.9721912"
                           z3="0.00943"
                           zFract="0.00170946"/>
                     <atom elementType="Cu"
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                           x3="1.28891"
                           xFract="0.21872541"
                           y3="1.43146"
                           yFract="0.24291586"
                           z3="1.28578"
                           zFract="0.23308524"/>
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                           x3="0.14234"
                           xFract="0.02415481"
                           y3="5.72516"
                           yFract="0.97154804"
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                     <atom elementType="Cu"
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                           xFract="0.23511993"
                           y3="1.4181"
                           yFract="0.24064869"
                           z3="4.19263"
                           zFract="0.76003683"/>
                     <atom elementType="Cu"
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                           x3="5.84774"
                           xFract="0.99234962"
                           y3="3.09098"
                           yFract="0.52453304"
                           z3="5.44116"
                           zFract="0.98636941"/>
                     <atom elementType="Cu"
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                           xFract="0.25613363"
                           y3="4.34042"
                           yFract="0.73656047"
                           z3="1.26644"
                           zFract="0.22957929"/>
                     <atom elementType="Cu"
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                           x3="5.85793"
                           xFract="0.99407884"
                           y3="3.1723"
                           yFract="0.53833288"
                           z3="2.79518"
                           zFract="0.50670814"/>
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                           xFract="0.29343155"
                           y3="4.50902"
                           yFract="0.76517155"
                           z3="4.2511"
                           zFract="0.77063622"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10432"
                           xFract="0.52679681"
                           y3="0.2090"
                           yFract="0.03546688"
                           z3="0.14694"
                           zFract="0.02663717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.56268"
                           xFract="0.77427754"
                           y3="1.59569"
                           yFract="0.27078536"
                           z3="1.52372"
                           zFract="0.27621882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.81666"
                           xFract="0.47798149"
                           y3="0.01952"
                           yFract="0.0033125"
                           z3="2.60908"
                           zFract="0.47297207"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.58863"
                           xFract="0.77868121"
                           y3="1.46573"
                           yFract="0.24873141"
                           z3="4.0140"
                           zFract="0.72765491"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.02985"
                           xFract="0.5141594"
                           y3="2.68363"
                           yFract="0.45540657"
                           z3="5.50858"
                           zFract="0.99859126"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.27209"
                           xFract="0.72496501"
                           y3="4.39582"
                           yFract="0.74596174"
                           z3="1.39442"
                           zFract="0.25277941"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.82807"
                           xFract="0.47991774"
                           y3="2.80344"
                           yFract="0.47573808"
                           z3="2.67447"
                           zFract="0.48482592"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.22401"
                           xFract="0.71680593"
                           y3="4.55336"
                           yFract="0.77269596"
                           z3="4.1705"
                           zFract="0.75602512"/>
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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                  </property>
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                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s5;s3;s2;s7s9;s2s4s9s10;s5s7s10s11;s4s8s12;s1s7;s2s4s6s8s10s12s14;s5s7s8s13;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.996">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85218"
                           xFract="0.99310308"
                           y3="5.73434"
                           yFract="0.97310587"
                           z3="0.01695"
                           zFract="0.00307268"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28653"
                           xFract="0.21832153"
                           y3="1.42796"
                           yFract="0.24232192"
                           z3="1.29251"
                           zFract="0.23430524"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15089"
                           xFract="0.02560573"
                           y3="5.73035"
                           yFract="0.97242877"
                           z3="2.84579"
                           zFract="0.51588268"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37706"
                           xFract="0.23368429"
                           y3="1.42096"
                           yFract="0.24113403"
                           z3="4.17685"
                           zFract="0.75717624"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84779"
                           xFract="0.9923581"
                           y3="3.08367"
                           yFract="0.52329255"
                           z3="5.44769"
                           zFract="0.98755316"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51244"
                           xFract="0.256658"
                           y3="4.34062"
                           yFract="0.73659441"
                           z3="1.25557"
                           zFract="0.22760879"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.85235"
                           xFract="0.99313193"
                           y3="3.17173"
                           yFract="0.53823615"
                           z3="2.7896"
                           zFract="0.5056966"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73004"
                           xFract="0.29358428"
                           y3="4.51858"
                           yFract="0.76679386"
                           z3="4.25781"
                           zFract="0.77185261"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10591"
                           xFract="0.52706663"
                           y3="0.20395"
                           yFract="0.0346099"
                           z3="0.15395"
                           zFract="0.02790794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55907"
                           xFract="0.77366493"
                           y3="1.60427"
                           yFract="0.27224137"
                           z3="1.52597"
                           zFract="0.2766267"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.82219"
                           xFract="0.47891992"
                           y3="0.0107"
                           yFract="0.00181577"
                           z3="2.60286"
                           zFract="0.47184451"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59276"
                           xFract="0.77938206"
                           y3="1.4661"
                           yFract="0.2487942"
                           z3="4.00764"
                           zFract="0.72650198"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.03922"
                           xFract="0.51574947"
                           y3="2.68606"
                           yFract="0.45581893"
                           z3="5.5161"
                           zFract="0.99995448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2666"
                           xFract="0.72403337"
                           y3="4.38818"
                           yFract="0.74466525"
                           z3="1.38646"
                           zFract="0.25133643"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81981"
                           xFract="0.47851604"
                           y3="2.79956"
                           yFract="0.47507965"
                           z3="2.67525"
                           zFract="0.48496732"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.22056"
                           xFract="0.71622047"
                           y3="4.55554"
                           yFract="0.7730659"
                           z3="4.1798"
                           zFract="0.75771101"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a13" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s5;s3;s2;s7s9;s2s4s9s10;s5s7s10s11;s4s8s12;s1s7;s2s4s6s8s10s12s14;s5s7s8s13;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.997">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85575"
                           xFract="0.9937089"
                           y3="5.74016"
                           yFract="0.97409351"
                           z3="0.02441"
                           zFract="0.00442503"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28387"
                           xFract="0.21787014"
                           y3="1.42508"
                           yFract="0.24183319"
                           z3="1.29949"
                           zFract="0.23557057"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15859"
                           xFract="0.0269124"
                           y3="5.73532"
                           yFract="0.97327217"
                           z3="2.84348"
                           zFract="0.51546393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36875"
                           xFract="0.2322741"
                           y3="1.42407"
                           yFract="0.24166179"
                           z3="4.16121"
                           zFract="0.75434103"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84763"
                           xFract="0.99233095"
                           y3="3.07621"
                           yFract="0.5220266"
                           z3="5.45389"
                           zFract="0.9886771"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51615"
                           xFract="0.25728758"
                           y3="4.34088"
                           yFract="0.73663853"
                           z3="1.2450"
                           zFract="0.22569267"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.84778"
                           xFract="0.99235641"
                           y3="3.17119"
                           yFract="0.53814451"
                           z3="2.7846"
                           zFract="0.5047902"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73059"
                           xFract="0.29367761"
                           y3="4.52728"
                           yFract="0.76827024"
                           z3="4.2645"
                           zFract="0.77306537"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10697"
                           xFract="0.52724651"
                           y3="0.1990"
                           yFract="0.0337699"
                           z3="0.16014"
                           zFract="0.02903006"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55622"
                           xFract="0.77318129"
                           y3="1.61178"
                           yFract="0.2735158"
                           z3="1.52779"
                           zFract="0.27695663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.82812"
                           xFract="0.47992623"
                           y3="0.00285"
                           yFract="0.00048364"
                           z3="2.59745"
                           zFract="0.47086379"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59636"
                           xFract="0.77999297"
                           y3="1.46603"
                           yFract="0.24878232"
                           z3="4.00171"
                           zFract="0.72542699"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.04819"
                           xFract="0.51727166"
                           y3="2.6894"
                           yFract="0.45638573"
                           z3="0.00681"
                           zFract="0.00123451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.2615"
                           xFract="0.72316791"
                           y3="4.38033"
                           yFract="0.74333312"
                           z3="1.37871"
                           zFract="0.24993152"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.81164"
                           xFract="0.47712961"
                           y3="2.79606"
                           yFract="0.47448571"
                           z3="2.67689"
                           zFract="0.48526461"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21728"
                           xFract="0.71566386"
                           y3="4.55693"
                           yFract="0.77330178"
                           z3="4.18837"
                           zFract="0.75926458"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s5;s3;s2;s7s9;s2s4s9s10;s5s7s10;s2s6s9s10;s1s7s13;s2s4s6s8s10s12s13s14;s5s7s8;/rC:;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.998">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="5.85879"
                           xFract="0.99422478"
                           y3="5.74638"
                           yFract="0.97514903"
                           z3="0.03173"
                           zFract="0.00575199"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28104"
                           xFract="0.21738989"
                           y3="1.42287"
                           yFract="0.24145815"
                           z3="1.30663"
                           zFract="0.23686491"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16536"
                           xFract="0.02806126"
                           y3="5.7399"
                           yFract="0.97404939"
                           z3="2.84044"
                           zFract="0.51491284"/>
                     <atom elementType="Cu"
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                           x3="1.36074"
                           xFract="0.23091482"
                           y3="1.42747"
                           yFract="0.24223876"
                           z3="4.1459"
                           zFract="0.75156565"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84728"
                           xFract="0.99227156"
                           y3="3.06864"
                           yFract="0.52074199"
                           z3="5.45967"
                           zFract="0.98972489"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52044"
                           xFract="0.25801558"
                           y3="4.34116"
                           yFract="0.73668605"
                           z3="1.23485"
                           zFract="0.22385268"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.84427"
                           xFract="0.99176077"
                           y3="3.17077"
                           yFract="0.53807324"
                           z3="2.78021"
                           zFract="0.50399439"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73077"
                           xFract="0.29370816"
                           y3="4.53508"
                           yFract="0.76959388"
                           z3="4.2711"
                           zFract="0.77426181"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.10747"
                           xFract="0.52733136"
                           y3="0.19431"
                           yFract="0.03297401"
                           z3="0.16545"
                           zFract="0.02999265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="4.55412"
                           xFract="0.77282493"
                           y3="1.61812"
                           yFract="0.27459168"
                           z3="1.5292"
                           zFract="0.27721223"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.83439"
                           xFract="0.48099024"
                           y3="5.88882"
                           yFract="0.99932081"
                           z3="2.59291"
                           zFract="0.47004078"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.59937"
                           xFract="0.78050376"
                           y3="1.4655"
                           yFract="0.24869238"
                           z3="3.99629"
                           zFract="0.72444446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.05661"
                           xFract="0.51870052"
                           y3="2.69351"
                           yFract="0.45708318"
                           z3="0.01328"
                           zFract="0.00240739"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25687"
                           xFract="0.72238221"
                           y3="4.37232"
                           yFract="0.74197384"
                           z3="1.37125"
                           zFract="0.24857917"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.8036"
                           xFract="0.47576523"
                           y3="2.7930"
                           yFract="0.47396644"
                           z3="2.67939"
                           zFract="0.48571781"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21427"
                           xFract="0.71515307"
                           y3="4.55753"
                           yFract="0.7734036"
                           z3="4.19614"
                           zFract="0.76067312"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <atomArray count="16" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;s5;s3;s2;s7s9;s3s6s8;s5s7s10;s2s6s9s10;s1s7s11s13;s2s4s6s8s10s12s13s14;s5s7s8s11;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.999">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="5.86123"
                           xFract="0.99463884"
                           y3="5.75295"
                           yFract="0.97626395"
                           z3="0.03886"
                           zFract="0.00704451"/>
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                           x3="1.27811"
                           xFract="0.21689268"
                           y3="1.42137"
                           yFract="0.24120361"
                           z3="1.31388"
                           zFract="0.23817918"/>
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                           id="a3"
                           x3="0.17109"
                           xFract="0.02903363"
                           y3="5.74396"
                           yFract="0.97473836"
                           z3="2.83668"
                           zFract="0.51423123"/>
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                           x3="1.35312"
                           xFract="0.22962172"
                           y3="1.43118"
                           yFract="0.24286834"
                           z3="4.13109"
                           zFract="0.7488809"/>
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                           x3="5.84677"
                           xFract="0.99218501"
                           y3="3.06101"
                           yFract="0.51944719"
                           z3="5.46497"
                           zFract="0.99068567"/>
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                           id="a6"
                           x3="1.52528"
                           xFract="0.25883692"
                           y3="4.34142"
                           yFract="0.73673017"
                           z3="1.22523"
                           zFract="0.22210878"/>
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                           id="a7"
                           x3="5.84185"
                           xFract="0.9913501"
                           y3="3.1706"
                           yFract="0.53804439"
                           z3="2.77646"
                           zFract="0.50331459"/>
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                           xFract="0.29367252"
                           y3="4.54193"
                           yFract="0.77075631"
                           z3="4.27755"
                           zFract="0.77543106"/>
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                           id="a9"
                           x3="3.10741"
                           xFract="0.52732118"
                           y3="0.19004"
                           yFract="0.0322494"
                           z3="0.16983"
                           zFract="0.03078666"/>
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                           xFract="0.77259244"
                           y3="1.62323"
                           yFract="0.27545884"
                           z3="1.5302"
                           zFract="0.27739351"/>
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                           x3="2.84099"
                           xFract="0.48211024"
                           y3="5.88298"
                           yFract="0.99832978"
                           z3="2.58931"
                           zFract="0.46938818"/>
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                           id="a12"
                           x3="4.60174"
                           xFract="0.78090595"
                           y3="1.46451"
                           yFract="0.24852438"
                           z3="3.99142"
                           zFract="0.72356163"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="3.06436"
                           xFract="0.52001568"
                           y3="2.69826"
                           yFract="0.45788925"
                           z3="0.01903"
                           zFract="0.00344974"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.25277"
                           xFract="0.72168644"
                           y3="4.36418"
                           yFract="0.7405925"
                           z3="1.36415"
                           zFract="0.24729209"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.79574"
                           xFract="0.47443141"
                           y3="2.79045"
                           yFract="0.47353371"
                           z3="2.68274"
                           zFract="0.4863251"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.21164"
                           xFract="0.71470677"
                           y3="4.55733"
                           yFract="0.77336966"
                           z3="4.20308"
                           zFract="0.76193119"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;s3;s2;s7s9;s3s6s8;s5s7s10;s2s6s9s10;s1s7s11s13;s2s4s6s8s10s12s13s14;s5s7s8s11;/rC:;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.1000">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="5.86301"
                           xFract="0.99494091"
                           y3="5.75984"
                           yFract="0.97743317"
                           z3="0.04574"
                           zFract="0.00829171"/>
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                           x3="1.27517"
                           xFract="0.21639376"
                           y3="1.42059"
                           yFract="0.24107124"
                           z3="1.32118"
                           zFract="0.23950252"/>
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                           id="a3"
                           x3="0.17573"
                           xFract="0.02982102"
                           y3="5.74736"
                           yFract="0.97531534"
                           z3="2.83218"
                           zFract="0.51341547"/>
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                           y3="1.43521"
                           yFract="0.24355223"
                           z3="4.1169"
                           zFract="0.74630855"/>
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                           xFract="0.99207301"
                           y3="3.05336"
                           yFract="0.518149"
                           z3="5.46973"
                           zFract="0.99154856"/>
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                           xFract="0.25974311"
                           y3="4.34165"
                           yFract="0.7367692"
                           z3="1.21622"
                           zFract="0.22047545"/>
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                           xFract="0.99112949"
                           y3="3.17075"
                           yFract="0.53806985"
                           z3="2.77337"
                           zFract="0.50275444"/>
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                           x3="1.72993"
                           xFract="0.29356561"
                           y3="4.54783"
                           yFract="0.77175753"
                           z3="4.28377"
                           zFract="0.77655862"/>
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                           id="a9"
                           x3="3.10677"
                           xFract="0.52721257"
                           y3="0.18633"
                           yFract="0.03161982"
                           z3="0.17324"
                           zFract="0.03140482"/>
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                           id="a10"
                           x3="4.55207"
                           xFract="0.77247705"
                           y3="1.62705"
                           yFract="0.27610709"
                           z3="1.5308"
                           zFract="0.27750228"/>
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                           id="a11"
                           x3="2.8479"
                           xFract="0.48328285"
                           y3="5.87813"
                           yFract="0.99750674"
                           z3="2.58667"
                           zFract="0.4689096"/>
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                           x3="4.60343"
                           xFract="0.78119274"
                           y3="1.46305"
                           yFract="0.24827662"
                           z3="3.98716"
                           zFract="0.72278938"/>
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                           id="a13"
                           x3="3.07133"
                           xFract="0.52119847"
                           y3="2.7035"
                           yFract="0.45877847"
                           z3="0.02396"
                           zFract="0.00434345"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.24927"
                           xFract="0.7210925"
                           y3="4.35595"
                           yFract="0.73919588"
                           z3="1.35748"
                           zFract="0.24608296"/>
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                           id="a15"
                           x3="2.78809"
                           xFract="0.47313322"
                           y3="2.78844"
                           yFract="0.47319261"
                           z3="2.68691"
                           zFract="0.48708103"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="4.20946"
                           xFract="0.71433683"
                           y3="4.55637"
                           yFract="0.77320675"
                           z3="4.20914"
                           zFract="0.76302975"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                  </bondArray>
                  <formula concise="Cu16">
                     <atomArray count="16" elementType="Cu"/>
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                  </property>
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                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;s3;s2;s7s9;s3s6s8;s5s7s10;s2s6s9s10;s1s7s11s13;s2s4s6s8s10s12s13s14;s5s7s8s11;/rC:;;;;;;;;;;;;;;;;</scalar>
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                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.892822334</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.892822334</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">5.516351119</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="5.86301"
                        xFract="0.99494091"
                        y3="5.75984"
                        yFract="0.97743317"
                        z3="0.04574"
                        zFract="0.00829171"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.27517"
                        xFract="0.21639376"
                        y3="1.42059"
                        yFract="0.24107124"
                        z3="1.32118"
                        zFract="0.23950252"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.17573"
                        xFract="0.02982102"
                        y3="5.74736"
                        yFract="0.97531534"
                        z3="2.83218"
                        zFract="0.51341547"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.34597"
                        xFract="0.22840838"
                        y3="1.43521"
                        yFract="0.24355223"
                        z3="4.1169"
                        zFract="0.74630855"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="5.84611"
                        xFract="0.99207301"
                        y3="3.05336"
                        yFract="0.518149"
                        z3="5.46973"
                        zFract="0.99154856"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.53062"
                        xFract="0.25974311"
                        y3="4.34165"
                        yFract="0.7367692"
                        z3="1.21622"
                        zFract="0.22047545"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.84055"
                        xFract="0.99112949"
                        y3="3.17075"
                        yFract="0.53806985"
                        z3="2.77337"
                        zFract="0.50275444"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.72993"
                        xFract="0.29356561"
                        y3="4.54783"
                        yFract="0.77175753"
                        z3="4.28377"
                        zFract="0.77655862"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.10677"
                        xFract="0.52721257"
                        y3="0.18633"
                        yFract="0.03161982"
                        z3="0.17324"
                        zFract="0.03140482"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="4.55207"
                        xFract="0.77247705"
                        y3="1.62705"
                        yFract="0.27610709"
                        z3="1.5308"
                        zFract="0.27750228"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.8479"
                        xFract="0.48328285"
                        y3="5.87813"
                        yFract="0.99750674"
                        z3="2.58667"
                        zFract="0.4689096"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.60343"
                        xFract="0.78119274"
                        y3="1.46305"
                        yFract="0.24827662"
                        z3="3.98716"
                        zFract="0.72278938"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.07133"
                        xFract="0.52119847"
                        y3="2.7035"
                        yFract="0.45877847"
                        z3="0.02396"
                        zFract="0.00434345"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="4.24927"
                        xFract="0.7210925"
                        y3="4.35595"
                        yFract="0.73919588"
                        z3="1.35748"
                        zFract="0.24608296"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.78809"
                        xFract="0.47313322"
                        y3="2.78844"
                        yFract="0.47319261"
                        z3="2.68691"
                        zFract="0.48708103"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="4.20946"
                        xFract="0.71433683"
                        y3="4.55637"
                        yFract="0.77320675"
                        z3="4.20914"
                        zFract="0.76302975"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="Cu16">
                  <atomArray count="16" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Cu">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s3;;s3;s2;s7s9;s3s6s8;s5s7s10;s2s6s9s10;s1s7s11s13;s2s4s6s8s10s12s13s14;s5s7s8s11;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
